diff --git a/data/monomers.json b/data/monomers.json index caf1896..228020e 100644 --- a/data/monomers.json +++ b/data/monomers.json @@ -1,7603 +1,41875 @@ [ { - "PQ_SYMBOL": "Ac", - "FULL_NAME": "Acetyl, acetic acid", - "IUPAC_CONDENSED": "Ac", - "IUPAC": "acetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 60.05200000000001, - "LOGP": 0.09089999999999993, - "TPSA": 37.3, - "POPULARITY": 25, - "PROTECTED": "FALSE", - "SMILES": "O=C(C)O", - "INCHIKEY": "QTBSBXVTEAMEQO-UHFFFAOYSA-N" - }, - { - "PQ_SYMBOL": "Am", - "FULL_NAME": "Amine", - "IUPAC_CONDENSED": "Amide", - "IUPAC": "azane", + "PQ_SYMBOL": "-Bn", + "FULL_NAME": "C-Terminal toluene", + "IUPAC_CONDENSED": "Bn", + "IUPAC": "methylbenzene", "TYPE": "C-term cap", "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 17.031, - "LOGP": 0.16199999999999998, - "TPSA": 35, - "POPULARITY": 26.9, - "PROTECTED": "FALSE", - "SMILES": "N", - "INCHIKEY": "QGZKDVFQNNGYKY-UHFFFAOYSA-N" - }, - { - "PQ_SYMBOL": "butanoyl", - "FULL_NAME": "Butir, Butyric acid", - "IUPAC_CONDENSED": "butanoyl", - "IUPAC": "butanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 88.10599999999998, - "LOGP": 0.8711, - "TPSA": 37.3, - "POPULARITY": 15, + "MOL_WT": 92.14099999999999, + "LOGP": 1.99502, + "TPSA": 0.0, + "POPULARITY": 15.0, "PROTECTED": "FALSE", - "SMILES": "CCCC(=O)O", - "INCHIKEY": "FERIUCNNQQJTOY-UHFFFAOYSA-N" - }, - { - "PQ_SYMBOL": "2f", - "FULL_NAME": "2-Furoyl, Furan-2-carboxylic acid", - "IUPAC_CONDENSED": "2f", - "IUPAC": "furan-2-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 112.08399999999997, - "LOGP": 0.9778, - "TPSA": 50.44, - "POPULARITY": 14.7, - "PROTECTED": "TRUE", - "SMILES": "c1oc(cc1)C(=O)O", - "INCHIKEY": "SMNDYUVBFMFKNZ-UHFFFAOYSA-N" + "SMILES": "Cc1ccccc1", + "INCHIKEY": "YXFVVABEGXRONW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Isox_3DiFMe", - "FULL_NAME": "3-(Difluoromethyl)-1,2-oxazole-5-carboxylic acid", - "IUPAC_CONDENSED": "Isox(3-DiFMe)", - "IUPAC": "3-(difluoromethyl)isoxazole-5-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-D-Ac3c_2Svinyl", + "FULL_NAME": "(1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylic acid", + "IUPAC_CONDENSED": "-D-Ac3c(2S-vinyl)", + "IUPAC": "(1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 163.07899999999998, - "LOGP": 1.3103999999999996, - "TPSA": 63.33, - "POPULARITY": 4.4, + "MOL_WT": 127.14299999999999, + "LOGP": -0.02560000000000029, + "TPSA": 63.32000000000001, + "POPULARITY": 18.7, "PROTECTED": "TRUE", - "SMILES": "FC(F)c1cc(on1)C(=O)O", - "INCHIKEY": "YPRXRMMWUDMDGD-UHFFFAOYSA-N" + "SMILES": "N[C@@]1(C(=O)O)[C@@H](C1)C=C", + "INCHIKEY": "GALLMPFNVWUCGD-INEUFUBQSA-N" }, { - "PQ_SYMBOL": "Ac_Isox_3Me", - "FULL_NAME": "2-(3-Methylisoxazol-5-yl)acetic acid", - "IUPAC_CONDENSED": "Ac(Isox(3-Me))", - "IUPAC": "2-(3-methylisoxazol-5-yl)acetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-D-Met_O2", + "FULL_NAME": "(2R)-2-amino-4-methylsulfonylbutanoic acid", + "IUPAC_CONDENSED": "-D-Met(O2)", + "IUPAC": "(2R)-2-amino-4-(methylsulfonyl)butanoic acid", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 141.126, - "LOGP": 0.61012, - "TPSA": 63.33, - "POPULARITY": 7.9, + "MOL_WT": 181.213, + "LOGP": -1.1670000000000005, + "TPSA": 97.46000000000001, + "POPULARITY": 8.0, "PROTECTED": "TRUE", - "SMILES": "Cc1cc(on1)CC(=O)O", - "INCHIKEY": "POEFJFLAFQWOTL-UHFFFAOYSA-N" + "SMILES": "N[C@@H](C(=O)O)CCS(=O)(C)=O", + "INCHIKEY": "UCUNFLYVYCGDHP-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "Isox_3Me", - "FULL_NAME": "3-Methylisoxazole-5-carboxylic acid", - "IUPAC_CONDENSED": "Isox(3-Me)", - "IUPAC": "3-methylisoxazole-5-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-Et", + "FULL_NAME": "C-Terminal ethyl", + "IUPAC_CONDENSED": "Et", + "IUPAC": "ethane", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 127.09899999999999, - "LOGP": 0.6812199999999999, - "TPSA": 63.33, - "POPULARITY": 8.9, - "PROTECTED": "TRUE", - "SMILES": "Cc1cc(on1)C(=O)O", - "INCHIKEY": "HXIYCKAAQPHZBM-UHFFFAOYSA-N" + "MOL_WT": 30.07, + "LOGP": 1.0262, + "TPSA": 0.0, + "POPULARITY": 2.0, + "PROTECTED": "FALSE", + "SMILES": "CC", + "INCHIKEY": "OTMSDBZUPAUEDD-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "imidazole-4-carbonyl", - "FULL_NAME": "4-Imidazolecarboxylic acid", - "IUPAC_CONDENSED": "imidazole-4-carbonyl", - "IUPAC": "1H-imidazole-4-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-Glu-OMe", + "FULL_NAME": "Glutamic acid methyl ester", + "IUPAC_CONDENSED": "-Glu-OMe", + "IUPAC": "(4S)-4-amino-4-(methoxycarbonyl)butanoic acid", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 112.08799999999998, - "LOGP": 0.1079, - "TPSA": 65.98, - "POPULARITY": 14.1, + "MOL_WT": 161.157, + "LOGP": -0.6484999999999999, + "TPSA": 89.62000000000002, + "POPULARITY": 10.9, "PROTECTED": "TRUE", - "SMILES": "[nH]1cc(nc1)C(=O)O", - "INCHIKEY": "NKWCGTOZTHZDHB-UHFFFAOYSA-N" + "SMILES": "N[C@H](C(=O)OC)CCC(=O)O", + "INCHIKEY": "SEWIYICDCVPBEW-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Ac_Ph", - "FULL_NAME": "2-phenylacetic acid", - "IUPAC_CONDENSED": "Ac(Ph)", - "IUPAC": "2-phenylacetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-Gly-ol", + "FULL_NAME": "aminomethanol", + "IUPAC_CONDENSED": "Gly-ol", + "IUPAC": "1-aminomethanol", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 136.14999999999998, - "LOGP": 1.3137, - "TPSA": 37.3, - "POPULARITY": 17.2, - "PROTECTED": "TRUE", - "SMILES": "c1ccc(cc1)CC(=O)O", - "INCHIKEY": "WLJVXDMOQOGPHL-UHFFFAOYSA-N" + "MOL_WT": 47.057, + "LOGP": -1.1051000000000002, + "TPSA": 46.25, + "POPULARITY": 2.0, + "PROTECTED": "FALSE", + "SMILES": "NCO", + "INCHIKEY": "XMYQHJDBLRZMLW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "5-guanidinopentanoyl", - "FULL_NAME": "delta-Guanidinovaleric acid", - "IUPAC_CONDENSED": "5-guanidinopentanoyl", - "IUPAC": "5-(((amino)(imino)methyl)amino)pentanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-Me", + "FULL_NAME": "C-Terminal methyl", + "IUPAC_CONDENSED": "Me", + "IUPAC": "methane", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 159.18900000000002, - "LOGP": -0.2756300000000001, - "TPSA": 99.2, - "POPULARITY": 14.3, - "PROTECTED": "TRUE", - "SMILES": "NC(=N)NCCCCC(=O)O", - "INCHIKEY": "UKUBCVAQGIZRHL-UHFFFAOYSA-N" + "MOL_WT": 16.043, + "LOGP": 0.6361, + "TPSA": 0.0, + "POPULARITY": 2.0, + "PROTECTED": "FALSE", + "SMILES": "C", + "INCHIKEY": "VNWKTOKETHGBQD-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "4-guanidinobutanoyl", - "FULL_NAME": "4-Guanidinobutyric acid", - "IUPAC_CONDENSED": "4-guanidinobutanoyl", - "IUPAC": "4-(((amino)(imino)methyl)amino)butanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-OBn", + "FULL_NAME": "C-Terminal phenylmethanol", + "IUPAC_CONDENSED": "OBn", + "IUPAC": "1-phenylmethanol", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 145.162, - "LOGP": -0.6657299999999999, - "TPSA": 99.2, - "POPULARITY": 9.4, - "PROTECTED": "TRUE", - "SMILES": "NC(=N)NCCCC(=O)O", - "INCHIKEY": "TUHVEAJXIMEOSA-UHFFFAOYSA-N" + "MOL_WT": 108.13999999999997, + "LOGP": 1.1789, + "TPSA": 20.23, + "POPULARITY": 14.8, + "PROTECTED": "FALSE", + "SMILES": "OCc1ccccc1", + "INCHIKEY": "WVDDGKGOMKODPV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "cHexCO", - "FULL_NAME": "Cyclohexanecarboxylic acid", - "IUPAC_CONDENSED": "cHexCO", - "IUPAC": "cyclohexanecarboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-OMe", + "FULL_NAME": "C-Terminal methanol", + "IUPAC_CONDENSED": "OMe", + "IUPAC": "methanol", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 128.171, - "LOGP": 1.6513, - "TPSA": 37.3, - "POPULARITY": 16.5, - "PROTECTED": "TRUE", - "SMILES": "C1CCC(CC1)C(=O)O", - "INCHIKEY": "NZNMSOFKMUBTKW-UHFFFAOYSA-N" + "MOL_WT": 32.042, + "LOGP": -0.3915, + "TPSA": 20.23, + "POPULARITY": 2.0, + "PROTECTED": "FALSE", + "SMILES": "CO", + "INCHIKEY": "OKKJLVBELUTLKV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "isobutyryl", - "FULL_NAME": "Isobutyric acid", - "IUPAC_CONDENSED": "isobutyryl", - "IUPAC": "2-methylpropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-Phe_2OH", + "FULL_NAME": "(2S)-2-amino-3-(2-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "-Phe(2-OH)", + "IUPAC": "(2S)-2-amino-3-(2-hydroxyphenyl)propanoic acid", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 88.10599999999998, - "LOGP": 0.727, - "TPSA": 37.3, - "POPULARITY": 17.2, + "MOL_WT": 181.191, + "LOGP": 0.3465999999999994, + "TPSA": 83.55000000000001, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "CC(C)C(=O)O", - "INCHIKEY": "KQNPFQTWMSNSAP-UHFFFAOYSA-N" + "SMILES": "N[C@H](C(=O)O)Cc1ccccc1O", + "INCHIKEY": "WRFPVMFCRNYQNR-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Bz", - "FULL_NAME": "Benzoic acid", - "IUPAC_CONDENSED": "Bz", - "IUPAC": "benzoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "-Ser-ol", + "FULL_NAME": "2-AMINO-1,3-PROPANEDIOL", + "IUPAC_CONDENSED": "-Ser-ol", + "IUPAC": "2-aminopropane-1,3-diol", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 122.12299999999996, - "LOGP": 1.3848, - "TPSA": 37.3, - "POPULARITY": 14.9, + "MOL_WT": 91.11, + "LOGP": -1.7017, + "TPSA": 66.48, + "POPULARITY": 20.3, "PROTECTED": "FALSE", - "SMILES": "c1ccc(cc1)C(=O)O", - "INCHIKEY": "WPYMKLBDIGXBTP-UHFFFAOYSA-N" + "SMILES": "NC(CO)CO", + "INCHIKEY": "KJJPLEZQSCZCKE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "4-morpholinoacetyl-anilino", - "FULL_NAME": "4-(2-morpholin-4-yl-2-oxoethyl)aniline", - "IUPAC_CONDENSED": "4-morpholinoacetyl-anilino", - "IUPAC": "2-(4-aminophenyl)-1-(morpholin-4-yl)ethan-1-one", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "1-2-aminoethyl-cyclobutane-1-CO2H_33diF", + "FULL_NAME": "NCCC1(C(=O)O)CC(F)(F)C1", + "IUPAC_CONDENSED": "1-(2-aminoethyl)-cyclobutane-1-CO2H(3,3-diF)", + "IUPAC": "1-(2-aminoethyl)-3,3-difluorocyclobutanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", "ANALOG": "X", - "MOL_WT": 220.27199999999993, - "LOGP": 0.6700999999999999, - "TPSA": 55.56, - "POPULARITY": 5.5, + "MOL_WT": 179.166, + "LOGP": 0.8353000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "Nc2ccc(cc2)CC(=O)N1CCOCC1", - "INCHIKEY": "QNKIGGHXVDYYKX-UHFFFAOYSA-N" + "SMILES": "NCCC1(CC(F)(F)C1)C(=O)O", + "INCHIKEY": "AIIQHIIXEOKJMG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "piperidino_4Ph_2CF3", - "FULL_NAME": "4-(2-trifluoromethyl-phenyl)-piperidine", - "IUPAC_CONDENSED": "piperidino(4-Ph(2-CF3))", - "IUPAC": "4-(2-(trifluoromethyl)phenyl)piperidine", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "1-2-aminoethyl-cyclopentane-1-CO2H", + "FULL_NAME": "1-(2-Aminoethyl)cyclopentane-1-carboxylic acid", + "IUPAC_CONDENSED": "1-(2-aminoethyl)-cyclopentane-1-CO2H", + "IUPAC": "1-(2-aminoethyl)cyclopentanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", "ANALOG": "X", - "MOL_WT": 229.24499999999998, - "LOGP": 3.1724000000000014, - "TPSA": 12.03, - "POPULARITY": 7.6, + "MOL_WT": 157.213, + "LOGP": 0.9802, + "TPSA": 63.32000000000001, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N2CCC(CC2)c1ccccc1C(F)(F)F", - "INCHIKEY": "KFWQOXAWVPAOKE-UHFFFAOYSA-N" + "SMILES": "NCCC1(CCCC1)C(=O)O", + "INCHIKEY": "MANGVQVYYPCEMF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "piperidino_4Ph_4OPh", - "FULL_NAME": "4-(4-Phenoxyphenyl)-piperidine", - "IUPAC_CONDENSED": "piperidino(4-Ph(4-OPh))", - "IUPAC": "4-(4-phenoxyphenyl)piperidine", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "1-2-aminoethyl-cyclopropane-1-CO2H", + "FULL_NAME": "1-(2-Aminoethyl)cyclopropanecarboxylic acid", + "IUPAC_CONDENSED": "1-(2-aminoethyl)-cyclopropane-1-CO2H", + "IUPAC": "1-(2-aminoethyl)cyclopropanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", "ANALOG": "X", - "MOL_WT": 253.34500000000003, - "LOGP": 3.9459000000000026, - "TPSA": 21.259999999999998, - "POPULARITY": 5.4, + "MOL_WT": 129.159, + "LOGP": 0.20000000000000012, + "TPSA": 63.32000000000001, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N3CCC(CC3)c2ccc(cc2)Oc1ccccc1", - "INCHIKEY": "MTMOLUVQNWNTBV-UHFFFAOYSA-N" + "SMILES": "NCCC1(CC1)C(=O)O", + "INCHIKEY": "BFKGCGPIFIWAKG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ms-spiroindoline-piperidine", - "FULL_NAME": "1-(Methylsulfonyl)spiro[indoline-3,4'-piperidine]", - "IUPAC_CONDENSED": "Ms-spiro[indoline-piperidine]", - "IUPAC": "1-(methylsulfonyl)spiro[indoline-3,4'-piperidine]", + "PQ_SYMBOL": "1-2OMe-Phcyclopropylamine", + "FULL_NAME": "1-(2-Methoxyphenyl)cyclopropanamine", + "IUPAC_CONDENSED": "1-(2OMe-Ph)cyclopropylamine", + "IUPAC": "1-(2-methoxyphenyl)cyclopropanamine", "TYPE": "C-term cap", "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 266.366, - "LOGP": 1.0874, - "TPSA": 49.410000000000004, - "POPULARITY": 7.8, + "MOL_WT": 163.21999999999997, + "LOGP": 1.643, + "TPSA": 35.25, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N3CCC2(CC3)c1ccccc1N(C2)S(=O)(=O)C", - "INCHIKEY": "NSECJXCOETXUHS-UHFFFAOYSA-N" + "SMILES": "NC2(CC2)c1ccccc1OC", + "INCHIKEY": "OLNNGMGXTFSLEW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NHBn", - "FULL_NAME": "Benzylamine", - "IUPAC_CONDENSED": "NHBn", - "IUPAC": "1-phenylmethanamine", + "PQ_SYMBOL": "1-amino-3-MeS-propylphosphinicacid", + "FULL_NAME": "(1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID", + "IUPAC_CONDENSED": "1-amino-3-MeS-propylphosphinic acid", + "IUPAC": "[(1R)-1-amino-3-methylsulfanyl-propyl]phosphinic acid", "TYPE": "C-term cap", "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 107.15599999999996, - "LOGP": 1.1453, - "TPSA": 26.02, - "POPULARITY": 14.8, + "MOL_WT": 169.18599999999998, + "LOGP": 0.49129999999999996, + "TPSA": 63.32000000000001, + "POPULARITY": 6.1, "PROTECTED": "FALSE", - "SMILES": "NCc1ccccc1", - "INCHIKEY": "WGQKYBSKWIADBV-UHFFFAOYSA-N" + "SMILES": "N[C@H]([P@@H](=O)O)CCSC", + "INCHIKEY": "CZRBNMUARBZMHQ-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "NHBn_2NO2", - "FULL_NAME": "(2-Nitrophenyl)methanamine", - "IUPAC_CONDENSED": "NHBn(2-NO2)", - "IUPAC": "1-(2-nitrophenyl)methanamine", + "PQ_SYMBOL": "1-amino-3-MeS-propylphosphonicacid", + "FULL_NAME": "(1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID", + "IUPAC_CONDENSED": "1-amino-3-MeS-propylphosphonic acid", + "IUPAC": "(1R)-1-(dihydroxyphosphoryl)-3-(methylsulfanyl)propan-1-amine", "TYPE": "C-term cap", "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 152.15299999999996, - "LOGP": 1.0535, - "TPSA": 69.16, - "POPULARITY": 9.3, - "PROTECTED": "TRUE", - "SMILES": "NCc1ccccc1[N+](=O)[O-]", - "INCHIKEY": "PYYRNLDFMZVKCV-UHFFFAOYSA-N" + "MOL_WT": 185.18499999999997, + "LOGP": 0.20200000000000007, + "TPSA": 83.55000000000001, + "POPULARITY": 6.0, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](P(=O)(O)O)CCSC", + "INCHIKEY": "XKCSXHUCPYVQIW-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "NHBn_2Ph", - "FULL_NAME": "1-Biphenyl-2-Ylmethanamine", - "IUPAC_CONDENSED": "NHBn(2-Ph)", - "IUPAC": "1-(2-phenylphenyl)methanamine", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 183.254, - "LOGP": 2.8123000000000014, - "TPSA": 26.02, - "POPULARITY": 13, + "PQ_SYMBOL": "1-amino-cyclobutane-1-CO2H_3CF3_3OH", + "FULL_NAME": "1-Amino-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "1-amino-cyclobutane-1-CO2H(3-CF3,3-OH)", + "IUPAC": "1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 199.128, + "LOGP": -0.14430000000000037, + "TPSA": 83.55, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "NCc2c(cccc2)c1ccccc1", - "INCHIKEY": "YHXKXVFQHWJYOD-UHFFFAOYSA-N" + "SMILES": "NC1(CC(O)(C1)C(F)(F)F)C(=O)O", + "INCHIKEY": "MULVSPGZPKTWQT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NHBn_3Ph", - "FULL_NAME": "3-Phenylbenzylamine", - "IUPAC_CONDENSED": "NHBn(3-Ph)", - "IUPAC": "1-(3-phenylphenyl)methanamine", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 183.254, - "LOGP": 2.8123000000000014, - "TPSA": 26.02, - "POPULARITY": 12.8, + "PQ_SYMBOL": "1-amino-cyclobutane-1-CO2H_3CF3_3OH_1s_3s", + "FULL_NAME": "(1s,3s)-1-Amino-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "1-amino-cyclobutane-1-CO2H(3-CF3,3-OH,1s,3s)", + "IUPAC": "1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 199.128, + "LOGP": -0.14430000000000037, + "TPSA": 83.55, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "NCc2cc(ccc2)c1ccccc1", - "INCHIKEY": "WKHABRRJMGVELW-UHFFFAOYSA-N" + "SMILES": "N[C@]1(C[C@@](O)(C1)C(F)(F)F)C(=O)O", + "INCHIKEY": "MULVSPGZPKTWQT-SYDPRGILSA-N" }, { - "PQ_SYMBOL": 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ACID", + "IUPAC_CONDENSED": "1-amino-pentylphosphonic acid", + "IUPAC": "(1R)-1-(dihydroxyphosphoryl)pentan-1-amine", "TYPE": "C-term cap", "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 165.23599999999993, - "LOGP": 1.9341, - "TPSA": 35.25, - "POPULARITY": 13.3, - "PROTECTED": "TRUE", - "SMILES": "NCc1c(cccc1)OCCC", - "INCHIKEY": "OGRKHGGNPBWHSN-UHFFFAOYSA-N" + "MOL_WT": 167.14499999999995, + "LOGP": 0.6391, + "TPSA": 83.55000000000001, + "POPULARITY": 10.8, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](P(=O)(O)O)CCCC", + "INCHIKEY": "NXTPDFMZKSLVRK-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "NHBn_2OsBu", - "FULL_NAME": "2-Sec-butoxybenzyl)amine", - "IUPAC_CONDENSED": "NHBn(2-OsBu)", - "IUPAC": "1-(2-(sec-butoxy)phenyl)methanamine", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 179.26299999999995, - "LOGP": 2.3226000000000004, - "TPSA": 35.25, - "POPULARITY": 11, + "PQ_SYMBOL": "1-amino-spiro25octane-6-CO2H", + "FULL_NAME": "1-Aminospiro[2.5]octane-6-carboxylic acid", + 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"CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 218.25600000000003, - "LOGP": 1.2106999999999994, - "TPSA": 68.11000000000001, - "POPULARITY": 14.2, + "PQ_SYMBOL": "1Nal_4OMe", + "FULL_NAME": "(2S)-2-amino-3-(4-methoxynaphthalen-1-yl)propanoic acid", + "IUPAC_CONDENSED": "1Nal(4-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-methoxynaphthalen-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 245.278, + "LOGP": 1.8028, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OC)Cc2c1ccccc1[nH]c2", - "INCHIKEY": "KCUNTYMNJVXYKZ-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)c2(ccccc12)))C(=O)O", + "INCHIKEY": "NTDYNSNZUUPEFO-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Phe_2Meoxiranylketone", - "FULL_NAME": "(2S)-2-amino-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one", - "IUPAC_CONDENSED": "Phe(2Me-oxiranyl-ketone)", - "IUPAC": "(2S)-2-amino-1-((2R)-2-methyl-oxiran-2-yl)-3-phenylpropan-1-one", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 205.257, - "LOGP": 0.9143999999999992, - "TPSA": 55.620000000000005, - "POPULARITY": 11.4, + "PQ_SYMBOL": "1Nal_7OMe", + "FULL_NAME": "(2S)-2-amino-3-(7-methoxynaphthalen-1-yl)propanoic acid", + "IUPAC_CONDENSED": "1Nal(7-OMe)", + "IUPAC": "(2S)-2-amino-3-(7-methoxynaphthalen-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 245.27799999999996, + "LOGP": 1.8028, + "TPSA": 72.55, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)[C@@]2(OC2)(C))Cc1ccccc1", - "INCHIKEY": "KWADEJYHBBQJTA-CMPLNLGQSA-N" + "SMILES": "N[C@@H](Cc1(cccc2(ccc(OC)cc12)))C(=O)O", + "INCHIKEY": "WUSXATBQBUUEFV-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "D-Trp-OBn", - "FULL_NAME": "D-Tryptophan benzyl ester", - "IUPAC_CONDENSED": "D-Trp-OBn", - "IUPAC": "benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate", + "PQ_SYMBOL": "1Nal_8CO2H", + "FULL_NAME": "(S)-8-(2-amino-2-carboxyethyl)-1-naphthoic acid", + "IUPAC_CONDENSED": "1Nal(8-CO2H)", + "IUPAC": "8-((2S)-2-amino-3-hydroxy-3-oxopropyl)naphthalene-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 259.26099999999997, + "LOGP": 1.4924000000000002, + "TPSA": 100.62000000000002, + "POPULARITY": 2.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(cccc1(cccc(C(=O)O)c12)))C(=O)O", + "INCHIKEY": "IKQCFELVDACWEC-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "1S2S-aminohydroxyhexanesulfonicacid", + "FULL_NAME": "(1S,2S)-2-azanyl-1-oxidanyl-hexane-1-sulfonic acid", + "IUPAC_CONDENSED": "1S,2S-aminohydroxyhexanesulfonic acid", + "IUPAC": "(1R,2S)-2-amino-1-hydroxyhexane-1-sulfonic acid", "TYPE": "C-term cap", "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 294.354, - "LOGP": 2.7811000000000012, - "TPSA": 68.11, - "POPULARITY": 7.8, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(c[nH]c3(ccccc23)))C(=O)OCc1ccccc1", - "INCHIKEY": "TYQYRKDGHAPZRF-MRXNPFEDSA-N" + "MOL_WT": 197.25599999999997, + "LOGP": -0.2899000000000005, + "TPSA": 100.62, + "POPULARITY": 2.3, + "PROTECTED": "FALSE", + "SMILES": "N[C@H]([C@H](O)S(=O)(=O)O)CCCC", + "INCHIKEY": "VTAATEODKMXWSG-NTSWFWBYSA-N" }, { - "PQ_SYMBOL": "Pro_4carbonyl-", - "FULL_NAME": "(2S)-4-oxopyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(4-carbonyl)", - "IUPAC": "(2S)-4-oxopyrrolidine-2-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 129.115, - "LOGP": -0.9980000000000004, - "TPSA": 66.4, - "POPULARITY": 7.7, + "PQ_SYMBOL": "2-2-aminoethyl-oxolane-3-CO2H_2S_3S", + "FULL_NAME": "NCC[C@@H]1OCC[C@@H]1C(=O)O", + "IUPAC_CONDENSED": "2-(2-aminoethyl)-oxolane-3-CO2H(2S,3S)", + "IUPAC": "(2S,3S)-2-(2-aminoethyl)oxolane-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.1751000000000001, + "TPSA": 72.55, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC(=O)C1)C(=O)O", - "INCHIKEY": "HFXAFXVXPMUQCQ-BYPYZUCNSA-N" + "SMILES": "NCC[C@H]1[C@H](CCO1)C(=O)O", + "INCHIKEY": "ANTUJQUKLXRZNO-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "Gly-OPh", - "FULL_NAME": "Glycine phenyl ester", - "IUPAC_CONDENSED": "Gly-OPh", - "IUPAC": "phenyl 2-aminoacetate", + "PQ_SYMBOL": "2-4F-Phoxan-4-amine", + "FULL_NAME": "2-(4-Fluorophenyl)oxan-4-amine", + "IUPAC_CONDENSED": "2-(4F-Ph)oxan-4-amine", + "IUPAC": "2-(4-fluorophenyl)-oxan-4-amine", "TYPE": "C-term cap", "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 151.165, - "LOGP": 0.5506999999999997, - "TPSA": 52.32000000000001, - "POPULARITY": 12.4, + "MOL_WT": 195.237, + "LOGP": 2.0044999999999997, + "TPSA": 35.25, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "NCC(=O)Oc1ccccc1", - "INCHIKEY": "BXPNTXBBAVYAMD-UHFFFAOYSA-N" + "SMILES": "NC2CC(OCC2)c1ccc(cc1)F", + "INCHIKEY": "KLNFGQMAZRFKQP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "R-3-aminoazepan-2-one", - "FULL_NAME": "(3R)-3-aminoazepan-2-one", - "IUPAC_CONDENSED": "R-3-aminoazepan-2-one", - "IUPAC": "(3R)-3-amino-1-azacycloheptan-2-one", + "PQ_SYMBOL": "2-amino-2-deoxyadenosine", + "FULL_NAME": "2'-AMINO-2'-DEOXYADENOSINE", + "IUPAC_CONDENSED": "2-amino-2-deoxyadenosine", + "IUPAC": "(2R,3S,4R,5R)-4-amino-5-(5-amino-2,4,7,9-tetraazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)-2-(hydroxymethyl)oxolan-3-ol", "TYPE": "C-term cap", "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 128.17499999999998, - "LOGP": -0.38620000000000076, - "TPSA": 55.120000000000005, - "POPULARITY": 10.8, - "PROTECTED": "TRUE", - "SMILES": "N[C@H]1C(=O)NCCCC1", - "INCHIKEY": "BOWUOGIPSRVRSJ-RXMQYKEDSA-N" + "MOL_WT": 266.26099999999997, + "LOGP": -2.0135999999999994, + "TPSA": 145.33, + "POPULARITY": 10.7, + "PROTECTED": "FALSE", + "SMILES": "Nc3c2c(ncn3)n(cn2)[C@@H]1O[C@@H]([C@@H](O)[C@H]1N)CO", + "INCHIKEY": "CQKMBZHLOYVGHW-QYYRPYCUSA-N" }, { - "PQ_SYMBOL": "H2NCO-Phe", - "FULL_NAME": "(2S)-2-(carbamoylamino)-3-phenylpropanoic acid", - "IUPAC_CONDENSED": "H2NCO-Phe", - "IUPAC": "(2S)-2-(carbamoylamino)-3-phenylpropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 208.21699999999996, - "LOGP": 0.35060000000000013, - "TPSA": 92.42, - "POPULARITY": 12.5, + "PQ_SYMBOL": "2-amino-Ac5c_1R_2R", + "FULL_NAME": "(1R,2R)-2-aminocyclopentane-1-carboxylic acid", + "IUPAC_CONDENSED": "2-amino-Ac5c(1R,2R)", + "IUPAC": "(1R,2R)-2-aminocyclopentanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "c1ccc(cc1)C[C@H](NC(=O)N)C(=O)O", - "INCHIKEY": "IPWQOZCSQLTKOI-QMMMGPOBSA-N" + "SMILES": "N[C@H]1[C@@H](CCC1)C(=O)O", + "INCHIKEY": "JWYOAMOZLZXDER-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "MeOCO-Val", - "FULL_NAME": "(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid", - "IUPAC_CONDENSED": "MeOCO-Val", - "IUPAC": "(2S)-2-methoxycarbonylamino-3-methylbutanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 175.18399999999997, - "LOGP": 0.4515999999999997, - "TPSA": 75.63, - "POPULARITY": 15.9, + "PQ_SYMBOL": "2-amino-Ac5c_1R_2S", + "FULL_NAME": "(1R,2S)-2-aminocyclopentane-1-carboxylic acid", + "IUPAC_CONDENSED": "2-amino-Ac5c(1R,2S)", + "IUPAC": "(1R,2S)-2-aminocyclopentanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "COC(=O)N[C@@H](C(C)C)C(=O)O", - "INCHIKEY": "CEFVHPDFGLDQKU-YFKPBYRVSA-N" + "SMILES": "N[C@@H]1[C@@H](CCC1)C(=O)O", + "INCHIKEY": "JWYOAMOZLZXDER-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Thr-OBn", - "FULL_NAME": "L-Threonine benzyl ester", - "IUPAC_CONDENSED": "Thr-OBn", - "IUPAC": "benzyl (2S,3R)-2-amino-3-hydroxybutanoate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 209.245, - "LOGP": 0.4378999999999993, - "TPSA": 72.55, - "POPULARITY": 6.9, + "PQ_SYMBOL": 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(+)-Transpentacin", + "IUPAC_CONDENSED": "2-amino-Ac5c(1S,2S)", + "IUPAC": "(1S,2S)-2-aminocyclopentanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](C)CC)C(=O)OC", - "INCHIKEY": "YXMMTUJDQTVJEN-RITPCOANSA-N" + "SMILES": "N[C@@H]1[C@H](CCC1)C(=O)O", + "INCHIKEY": "JWYOAMOZLZXDER-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Leu-OMe", - "FULL_NAME": "L-Leucine methyl ester", - "IUPAC_CONDENSED": "Leu-OMe", - "IUPAC": "methyl (2S)-2-amino-4-methylpentanoate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 145.20199999999997, - "LOGP": 0.5327999999999997, - "TPSA": 52.32000000000001, - "POPULARITY": 32, + "PQ_SYMBOL": "2-amino-bicyclo221heptane-1-CO2H", + "FULL_NAME": "2-Aminobicyclo[2.2.1]heptane-1-carboxylic acid", + "IUPAC_CONDENSED": "2-amino-bicyclo[2.2.1]heptane-1-CO2H", + "IUPAC": "2-aminobicyclo[2.2.1]heptane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 155.197, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OC)CC(C)C", - "INCHIKEY": "QVDXUKJJGUSGLS-LURJTMIESA-N" + "SMILES": "NC1C2(CCC(C1)C2)C(=O)O", + "INCHIKEY": "WBXOONOXOHMGQW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Gly-OBn", - "FULL_NAME": "Glycine benzyl ester", - "IUPAC_CONDENSED": "Gly-OBn", - "IUPAC": "benzyl 2-aminoacetate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 165.192, - "LOGP": 0.6884999999999997, - "TPSA": 52.32000000000001, - "POPULARITY": 16, + "PQ_SYMBOL": "2-amino-bicyclo310hexane-6-CO2H_1R_2S_5S_6R", + "FULL_NAME": "(1R,2S,5S,6R)-2-aminobicyclo[3.1.0]hexane-6-carboxylic acid", + "IUPAC_CONDENSED": "2-amino-bicyclo[3.1.0]hexane-6-CO2H(1R,2S,5S,6R)", + "IUPAC": "(1R,2S,5S,6R)-2-aminobicyclo[3.1.0]hexane-6-carboxylic acid", + "TYPE": 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"AXIQMEOYYYWDKF-LBPRGKRZSA-N" + "SMILES": "NC2(CC1(CC(F)(F)C1)C2)C(=O)O", + "INCHIKEY": "KWCFYKRYJFDNRO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Trp-OEt", - "FULL_NAME": "ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate", - "IUPAC_CONDENSED": "Trp-OEt", - "IUPAC": "ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "2-amino-spiro33heptane-2-CO2H_6OMe", + "FULL_NAME": "2-Amino-6-methoxyspiro[3.3]heptane-2-carboxylic acid", + "IUPAC_CONDENSED": "2-amino-spiro[3.3]heptane-2-CO2H(6-OMe)", + "IUPAC": "2-amino-6-methoxyspiro[3.3]heptane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 232.28300000000004, - "LOGP": 1.6008, - "TPSA": 68.11000000000001, - "POPULARITY": 9.5, + "MOL_WT": 185.22299999999998, + "LOGP": 0.35749999999999943, + "TPSA": 72.55, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OCC)Cc2c1ccccc1[nH]c2", - "INCHIKEY": "DABYEOZXRSTEGL-NSHDSACASA-N" + "SMILES": "NC2(CC1(CC(OC)C1)C2)C(=O)O", + "INCHIKEY": "QIMDHWVGXHPDJB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-D-Cha-", - "FULL_NAME": "methyl D-2-Amino-3-cyclohexyl-propionic acid", - "IUPAC_CONDENSED": "Me-D-Cha", - "IUPAC": "(2R)-3-cyclohexyl-2-(methylamino)propanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "2-amino-spiro34octane-2-CO2H", + "FULL_NAME": "2-Aminospiro[3.4]octane-2-carboxylic acid", + "IUPAC_CONDENSED": "2-amino-spiro[3.4]octane-2-CO2H", + "IUPAC": "2-aminospiro[3.4]octane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 185.267, - "LOGP": 1.6294, - "TPSA": 49.33, - "POPULARITY": 11.9, + "MOL_WT": 169.22400000000002, + "LOGP": 1.1227, + "TPSA": 63.32000000000001, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CC1(CCCCC1))C(=O)O", - "INCHIKEY": "GBMDYACPQYNUGA-SECBINFHSA-N" + "SMILES": "NC2(CC1(CCCC1)C2)C(=O)O", + "INCHIKEY": "HHGUMPXQWKCKLS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "trans-Ac4c_3MeOH", - "FULL_NAME": "1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid", - "IUPAC_CONDENSED": "trans-Ac4c(3-MeOH)", - "IUPAC": "(1R,3S)-1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 145.15800000000002, - "LOGP": -0.8292000000000004, - "TPSA": 83.55, - "POPULARITY": 7.1, + "PQ_SYMBOL": "2-amino-spiro34octane-6-CO2H", + "FULL_NAME": "NC1CC2(CCC(C(=O)O)C2)C1", + "IUPAC_CONDENSED": "2-amino-spiro[3.4]octane-6-CO2H", + "IUPAC": "2-aminospiro[3.4]octane-6-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "epsilon", + "ANALOG": "Val", + "MOL_WT": 169.224, + "LOGP": 0.9785999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@]1(C[C@H](CO)C1)C(=O)O", - "INCHIKEY": "URCBHRLIPUAWTF-DTXYKFKXSA-N" + "SMILES": "NC2CC1(C2)CC(CC1)C(=O)O", + "INCHIKEY": "OLKYKUMZTRSHAT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "R-6-benzylpiperazin-2-one", - "FULL_NAME": "(6R)-6-benzylpiperazin-2-one", - "IUPAC_CONDENSED": "R-6-benzylpiperazin-2-one", - "IUPAC": "(6R)-6-benzylpiperazin-2-one", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "2-aminoadamantane-1-CO2H", + "FULL_NAME": "2-Aminoadamantane-1-carboxylic acid", + "IUPAC_CONDENSED": "2-aminoadamantane-1-CO2H", + "IUPAC": "2-aminoadamantane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 190.24600000000004, - "LOGP": 0.3170999999999997, - "TPSA": 41.129999999999995, - "POPULARITY": 10, + "MOL_WT": 195.26199999999994, + "LOGP": 1.2245999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N2C[C@H](NC(=O)C2)Cc1ccccc1", - "INCHIKEY": "PGNYGDAFMUYUNJ-SNVBAGLBSA-N" + "SMILES": "NC1C3(CC2(CC(CC1C2)C3))C(=O)O", + "INCHIKEY": "KNDWUKJAYRIVHS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Dan-Ala", - "FULL_NAME": "(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoic acid", - "IUPAC_CONDENSED": "Dan-Ala", - "IUPAC": "(2S)-2-(5-(dimethylamino)naphthalen-1-ylsulfonylamino)propanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "2-aminoadamantane-2-CO2H", + "FULL_NAME": "2-Aminoadamantane-2-carboxylic acid", + "IUPAC_CONDENSED": "2-aminoadamantane-2-CO2H", + "IUPAC": "2-aminoadamantane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 322.3860000000001, - "LOGP": 1.6572, - "TPSA": 86.71000000000001, + "MOL_WT": 195.262, + "LOGP": 1.2245999999999997, + "TPSA": 63.32000000000001, "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "CN(C)c2c1c(ccc2)c(ccc1)S(=O)(=O)N[C@@H](C)C(=O)O", - "INCHIKEY": "JCIYZTBXUJCAMW-JTQLQIEISA-N" + "SMILES": "NC2(C1(CC3(CC(C1)CC2C3)))C(=O)O", + "INCHIKEY": "WQMQRNCPZFUGID-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Dan-Gly", - "FULL_NAME": "2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid", - "IUPAC_CONDENSED": "Dan-Gly", - "IUPAC": "2-(5-(dimethylamino)naphthalen-1-ylsulfonylamino)acetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 308.3590000000001, - "LOGP": 1.2687000000000002, - "TPSA": 86.71000000000001, - "POPULARITY": 17, + "PQ_SYMBOL": "2-aminoindan-2-CO2H", + "FULL_NAME": "2-amino-2-indancarboxylic acid", + "IUPAC_CONDENSED": "2-aminoindan-2-CO2H", + "IUPAC": "2-aminoindane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 177.20299999999995, + "LOGP": 0.5672999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 19.1, "PROTECTED": "TRUE", - "SMILES": "CN(C)c2c1c(ccc2)c(ccc1)S(=O)(=O)NCC(=O)O", - "INCHIKEY": "QHFXORCWAQTTGH-UHFFFAOYSA-N" + "SMILES": "NC2(Cc1(ccccc1C2))C(=O)O", + "INCHIKEY": "UHQFXIWMAQOCAN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Leu-OMe", - "FULL_NAME": "D-Leucine methyl ester", - "IUPAC_CONDENSED": "D-Leu-OMe", - "IUPAC": "methyl (2R)-2-amino-4-methylpentanoate", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "2-aminomethyl-bicyclo221heptane-2-CO2H", + "FULL_NAME": "2-(Aminomethyl)bicyclo[2.2.1]heptane-2-carboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-bicyclo[2.2.1]heptane-2-CO2H", + "IUPAC": "2-(aminomethyl)bicyclo[2.2.1]heptane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 145.20199999999997, - "LOGP": 0.5327999999999997, - "TPSA": 52.32000000000001, - "POPULARITY": 14.3, + "MOL_WT": 169.224, + "LOGP": 0.8361000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(=O)OC)CC(C)C", - "INCHIKEY": "QVDXUKJJGUSGLS-ZCFIWIBFSA-N" + "SMILES": "NCC1(CC2(CCC1C2))C(=O)O", + "INCHIKEY": "VWPLJPXIUWWIAJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "quinazolinedione-3-acetyl", - "FULL_NAME": "2-(2,4-dioxo-1H-quinazolin-3-yl)acetic acid", - "IUPAC_CONDENSED": "quinazolinedione-3-acetyl", - "IUPAC": "2-(3,5-dioxo-2,4-diazabicyclo[4.4.0]deca-1(6),7,9-trien-4-yl)acetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 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75.63, - "POPULARITY": 11.3, + "PQ_SYMBOL": "2-aminomethyl-cyclohexane-1-CO2H_1R_2R", + "FULL_NAME": "cis-(1R,2R)-2-(aminomethyl)cyclohexane-1-carboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-cyclohexane-1-CO2H(1R,2R)", + "IUPAC": "(1R,2R)-2-(aminomethyl)cyclohexanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Leu", + "MOL_WT": 157.21300000000002, + "LOGP": 0.8361000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 7.5, "PROTECTED": "TRUE", - "SMILES": "CCOC(=O)N[C@H](C)C(=O)O", - "INCHIKEY": "JYQWKPMPTMJFCY-SCSAIBSYSA-N" + "SMILES": "NC[C@H]1[C@@H](CCCC1)C(=O)O", + "INCHIKEY": "XOISOAJGMXHXPL-NKWVEPMBSA-N" }, { - "PQ_SYMBOL": "EtOCO-Phe", - "FULL_NAME": "ethylcarboxyl Phenylalanine", - "IUPAC_CONDENSED": "EtOCO-Phe", - "IUPAC": "(2S)-2-ethoxycarbonylamino-3-phenylpropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 237.25499999999994, - "LOGP": 1.4284, - "TPSA": 75.63, - "POPULARITY": 16.7, + "PQ_SYMBOL": 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"2-aminomethyl-cyclopentane-1-CO2H_1S_2R", + "FULL_NAME": "rac-(1R,2S)-2-(aminomethyl)cyclopentane-1-carboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-cyclopentane-1-CO2H(1S,2R)", + "IUPAC": "(1S,2R)-2-(aminomethyl)cyclopentanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Val", + "MOL_WT": 143.186, + "LOGP": 0.4460000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](CCC2)C(=O)OCc1ccccc1", - "INCHIKEY": "VVCLBQFBKZQOAF-NSHDSACASA-N" + "SMILES": "NC[C@H]1[C@H](CCC1)C(=O)O", + "INCHIKEY": "FONSINLSFMJZQN-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "Lys-al", - "FULL_NAME": "(2S)-2,6-diaminohexanal", - "IUPAC_CONDENSED": "Lys-al", - "IUPAC": "(2S)-2,6-diaminohexanal", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 130.191, - "LOGP": -0.3584, - "TPSA": 69.11, - "POPULARITY": 21.7, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C=O)CCCCN", - "INCHIKEY": "YUZOKOFJOOANSW-LURJTMIESA-N" + "PQ_SYMBOL": "2-aminomethyl-cyclopropane-1-CO2H_1Me_1R_2R", + "FULL_NAME": "C[C@@]1(C(=O)O)C[C@H]1CN", + "IUPAC_CONDENSED": "2-aminomethyl-cyclopropane-1-CO2H(1-Me,1R,2R)", + "IUPAC": "(1R,2R)-2-(aminomethyl)-1-methylcyclopropanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 129.159, + "LOGP": 0.05590000000000023, + "TPSA": 63.32000000000001, + "POPULARITY": 6.8, + "PROTECTED": "TRUE", + "SMILES": "NC[C@H]1[C@@](C)(C1)C(=O)O", + "INCHIKEY": "UFNDSCQJHBLWMO-UJURSFKZSA-N" }, { - "PQ_SYMBOL": "NPh2OMe-G", - "FULL_NAME": "2-(2-methoxyanilino)acetic acid", - "IUPAC_CONDENSED": "N-Ph(2-OMe)-Gly", - "IUPAC": "2-((2-methoxyphenyl)amino)acetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 181.19099999999997, - "LOGP": 1.1916999999999998, - "TPSA": 58.56, - "POPULARITY": 12.7, + "PQ_SYMBOL": "2-aminomethyl-cyclopropane-1-CO2H_1Me_1S_2S", + "FULL_NAME": "C[C@]1(C(=O)O)C[C@@H]1CN", + "IUPAC_CONDENSED": "2-aminomethyl-cyclopropane-1-CO2H(1-Me,1S,2S)", + "IUPAC": "(1S,2S)-2-(aminomethyl)-1-methylcyclopropanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 129.159, + "LOGP": 0.05590000000000023, + "TPSA": 63.32000000000001, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "N(c1(ccccc1OC))CC(=O)O", - "INCHIKEY": "DRMOCHGNKTXIBF-UHFFFAOYSA-N" + "SMILES": "NC[C@@H]1[C@](C)(C1)C(=O)O", + "INCHIKEY": "UFNDSCQJHBLWMO-XINAWCOVSA-N" }, { - "PQ_SYMBOL": "Gly-camptothecin", - "FULL_NAME": "[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-aminoacetate", - "IUPAC_CONDENSED": "Gly-camptothecin", - "IUPAC": "(5S)-5-ethyl-6,10-dioxo-7-oxa-11,21-diazapentacyclo[11.8.0.0^{15,20}.0^{2,11}.0^{4,9}]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl 2-aminoacetate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 405.41000000000025, - "LOGP": 1.5891999999999997, - "TPSA": 113.51000000000002, - "POPULARITY": 10.1, + "PQ_SYMBOL": "2-aminomethyl-cyclopropane-1-CO2H_1R_2R", + "FULL_NAME": "rel-(1R,2R)-2-(Aminomethyl)cyclopropanecarboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-cyclopropane-1-CO2H(1R,2R)", + "IUPAC": "(1R,2R)-2-(aminomethyl)cyclopropanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 115.13199999999999, + "LOGP": -0.3342000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 8.0, "PROTECTED": "TRUE", - "SMILES": "NCC(=O)O[C@@]5(CC)c4cc3c2nc1ccccc1cc2Cn3c(=O)c4COC5=O", - "INCHIKEY": "JMZZXKLQQWGKQV-QFIPXVFZSA-N" + "SMILES": "NC[C@H]1[C@@H](C1)C(=O)O", + "INCHIKEY": "QUFMERRXRMSAPZ-IUYQGCFVSA-N" }, { - "PQ_SYMBOL": "EtOCO-Gly", - "FULL_NAME": "ethylcarboxyl Glycine", - "IUPAC_CONDENSED": "EtOCO-Gly", - "IUPAC": "2-ethoxycarbonylaminoacetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 147.13, - "LOGP": -0.1828999999999999, - "TPSA": 75.63, - "POPULARITY": 16.8, + "PQ_SYMBOL": "2-aminomethyl-cyclopropane-1-CO2H_1S_2R", + "FULL_NAME": "(+)-cis-2-Aminomethylcyclopropane carboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-cyclopropane-1-CO2H(1S,2R)", + "IUPAC": "(1S,2R)-2-(aminomethyl)cyclopropanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 115.13199999999999, + "LOGP": -0.3342000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "CCOC(=O)NCC(=O)O", - "INCHIKEY": "RTVSUZHDJGUDGX-UHFFFAOYSA-N" + "SMILES": "NC[C@H]1[C@H](C1)C(=O)O", + "INCHIKEY": "QUFMERRXRMSAPZ-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Mes-Val", - "FULL_NAME": "(2S)-2-(methanesulfonamido)-3-methylbutanoic acid", - "IUPAC_CONDENSED": "Mes-Val", - "IUPAC": "(2S)-3-methyl-2-methylsulfonylaminobutanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 195.23999999999998, - "LOGP": -0.35520000000000046, - "TPSA": 83.47, - "POPULARITY": 9.4, + "PQ_SYMBOL": "2-aminomethyl-cyclopropane-1-CO2H_1S_2S", + "FULL_NAME": "(1S,2S)-2-(aminomethyl)cyclopropane-1-carboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-cyclopropane-1-CO2H(1S,2S)", + "IUPAC": "(1S,2S)-2-(aminomethyl)cyclopropanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 115.13199999999999, + "LOGP": -0.3342000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 9.9, "PROTECTED": "TRUE", - "SMILES": "O=S(=O)(C)N[C@@H](C(C)C)C(=O)O", - "INCHIKEY": "AKFZJYZYVABSGC-YFKPBYRVSA-N" + "SMILES": "NC[C@@H]1[C@H](C1)C(=O)O", + "INCHIKEY": "QUFMERRXRMSAPZ-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "Tic_7OH-", - "FULL_NAME": "(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", - "IUPAC_CONDENSED": "Tic(7-OH)", - "IUPAC": "(4S)-9-hydroxy-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 193.20199999999994, - "LOGP": 0.49109999999999987, - "TPSA": 69.56, - "POPULARITY": 12.8, + "PQ_SYMBOL": "2-aminomethyl-oxane-4-CO2H", + "FULL_NAME": "2-(Aminomethyl)oxane-4-carboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-oxane-4-CO2H", + "IUPAC": "2-(aminomethyl)oxane-4-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.17510000000000053, + "TPSA": 72.55, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](Cc1(ccc(O)cc1C2))C(=O)O", - "INCHIKEY": "HIKCRLDSCSWXML-VIFPVBQESA-N" + "SMILES": "NCC1CC(CCO1)C(=O)O", + "INCHIKEY": "YKSQKMDTKYJBHI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "MeOCO-Trp", - "FULL_NAME": "(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoic acid", - "IUPAC_CONDENSED": "MeOCO-Trp", - "IUPAC": "(2S)-3-(7-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-9-yl)-2-methoxycarbonylaminopropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 262.26499999999993, - "LOGP": 1.5195999999999996, - "TPSA": 91.42, - "POPULARITY": 11.1, + 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"2-aminomethyl-oxolane-3-CO2H", + "FULL_NAME": "2-(Aminomethyl)oxolane-3-carboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-oxolane-3-CO2H", + "IUPAC": "2-(aminomethyl)oxolane-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ser", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5652000000000004, + "TPSA": 72.55, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c(C)cc(O)cc1C))C(=O)O", - "INCHIKEY": "LSNDLIKCFHLFKO-SNVBAGLBSA-N" + "SMILES": "NCC1C(CCO1)C(=O)O", + "INCHIKEY": "HKNORPNDZRTTBF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Ac3c_2REt", - "FULL_NAME": "(1R,2R)-1-amino-2-ethylcyclopropane-1-carboxylic acid", - "IUPAC_CONDENSED": "D-Ac3c(2R-Et)", - "IUPAC": "(1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 129.159, - "LOGP": 0.19839999999999947, - "TPSA": 63.32000000000001, - "POPULARITY": 10.1, + "PQ_SYMBOL": "2-aminomethyl-oxolane-3-CO2H_2R_3R", + "FULL_NAME": "(2R,3R)-2-(aminomethyl)oxolane-3-carboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-oxolane-3-CO2H(2R,3R)", + "IUPAC": "(2R,3R)-2-(aminomethyl)oxolane-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ser", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5652000000000004, + "TPSA": 72.55, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@]1(C(=O)O)[C@@H](C1)CC", - "INCHIKEY": "RLHIWMRQDUCBDO-INEUFUBQSA-N" + "SMILES": "NC[C@H]1[C@@H](CCO1)C(=O)O", + "INCHIKEY": "HKNORPNDZRTTBF-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Bes4-OMe-Ala", - "FULL_NAME": "(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid", - "IUPAC_CONDENSED": "Bes(4-OMe)-Ala", - "IUPAC": "(2S)-2-(4-methoxyphenylsulfonylamino)propanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 259.28299999999996, - "LOGP": 0.4465999999999999, - "TPSA": 92.7, - "POPULARITY": 9, + "PQ_SYMBOL": "2-aminomethyl-oxolane-3-CO2H_2R_3S", + "FULL_NAME": "Rac-(2r,3s)-2-(aminomethyl)oxolane-3-carboxylic acid", + "IUPAC_CONDENSED": "2-aminomethyl-oxolane-3-CO2H(2R,3S)", + "IUPAC": "(2R,3S)-2-(aminomethyl)oxolane-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ser", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5652000000000004, + "TPSA": 72.55, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "COc1ccc(cc1)S(=O)(=O)N[C@@H](C)C(=O)O", - "INCHIKEY": "XTCIPBHRVYICGT-ZETCQYMHSA-N" + "SMILES": "NC[C@H]1[C@H](CCO1)C(=O)O", + "INCHIKEY": "HKNORPNDZRTTBF-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "valacyclovir", - "FULL_NAME": "2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate", - "IUPAC_CONDENSED": "valacyclovir", - "IUPAC": "2-(((3-amino-5-oxo-2,4,7,9-tetraazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)methyl)oxy)ethyl (2S)-2-amino-3-methylbutanoate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 324.341, - "LOGP": -0.7975999999999985, - "TPSA": 151.14, - "POPULARITY": 8.2, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(C)C)C(=O)OCCOCn2c1nc(N)[nH]c(=O)c1nc2", - "INCHIKEY": "HDOVUKNUBWVHOX-QMMMGPOBSA-N" + "PQ_SYMBOL": "2-azaBCH221-3-CO2H", + "FULL_NAME": "2-Azabicyclo[2.2.1]heptane-3alpha-carboxylic acid", + "IUPAC_CONDENSED": "2-azaBCH[2.2.1]-3-CO2H", + "IUPAC": "(3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 141.17000000000002, + "LOGP": 0.21149999999999974, + "TPSA": 49.33, + "POPULARITY": 5.1, + "PROTECTED": "FALSE", + "SMILES": "N1[C@@H](C2(CCC1C2))C(=O)O", + "INCHIKEY": "BMVVXSIHLQYXJJ-WRVKLSGPSA-N" }, { - "PQ_SYMBOL": "thymin-1-acetyl", - "FULL_NAME": "2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetic acid", - "IUPAC_CONDENSED": "thymin-1-acetyl", - "IUPAC": "2-(5-methyl-2,4-dioxo-1,3-diazacyclohex-5-en-1-yl)acetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 184.15099999999998, - "LOGP": -1.07038, - "TPSA": 92.16000000000001, - "POPULARITY": 8.2, + "PQ_SYMBOL": "2-azaBCH2211R3R4S-3-CO2H", + "FULL_NAME": "(1R,3R,4S)-2-Azabicyclo[2.2.1]heptane-3-carboxylic acid", + "IUPAC_CONDENSED": "2-azaBCH[2.2.1](1R,3R,4S)-3-CO2H", + "IUPAC": "(1R,3R,4S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 141.17000000000002, + "LOGP": 0.21149999999999974, + "TPSA": 49.33, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "O=c1[nH]c(=O)n(cc1C)CC(=O)O", - "INCHIKEY": "TZDMCKHDYUDRMB-UHFFFAOYSA-N" + "SMILES": "N1[C@H]([C@H]2(CC[C@@H]1C2))C(=O)O", + "INCHIKEY": "BMVVXSIHLQYXJJ-KVQBGUIXSA-N" }, { - "PQ_SYMBOL": "Nle-OMe", - "FULL_NAME": "norleucine methyl ester", - "IUPAC_CONDENSED": "Nle-OMe", - "IUPAC": "methyl (2S)-2-aminohexanoate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 145.202, - "LOGP": 0.6768999999999996, - "TPSA": 52.32000000000001, - "POPULARITY": 20.3, + "PQ_SYMBOL": "2-azaBCH222-1-CO2H", + "FULL_NAME": "2-Azabicyclo[2.2.2]octane-1-carboxylic acid", + "IUPAC_CONDENSED": "2-azaBCH[2.2.2]-1-CO2H", + "IUPAC": "2-azabicyclo[2.2.2]octane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 155.197, + "LOGP": 0.6032, + "TPSA": 49.33, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OC)CCCC", - "INCHIKEY": "TVZNFYXAPXOARC-LURJTMIESA-N" + "SMILES": "N2C1(CCC(CC1)C2)C(=O)O", + "INCHIKEY": "IAFJBSCCDZTHPI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Tyr_26diF-", - "FULL_NAME": "(2S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(2,6-diF)", - "IUPAC": "(2S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 217.17099999999996, - "LOGP": 0.6248, - "TPSA": 83.55, - "POPULARITY": 8.6, + "PQ_SYMBOL": "2-azaBCH2223S-3-CO2H", + "FULL_NAME": "(3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid", + "IUPAC_CONDENSED": "2-azaBCH[2.2.2](3S)-3-CO2H", 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"O=C(O)[C@@]12CCCC[C@H]1NCCC2", + "IUPAC_CONDENSED": "2-azabicyclo[4.4.0]decane-6-CO2H(1R,6R)", + "IUPAC": "(1R,6R)-2-azabicyclo[4.4.0]decane-6-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 183.251, + "LOGP": 1.3834, + "TPSA": 49.33, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "N(CCCO)CC(=O)O", - "INCHIKEY": "QIVWFDDLWNUYST-UHFFFAOYSA-N" + "SMILES": "N2[C@H]1[C@@](CCCC1)(CCC2)C(=O)O", + "INCHIKEY": "CXELCNCRJSTZGP-PSASIEDQSA-N" }, { - "PQ_SYMBOL": "hPhe-OBn", - "FULL_NAME": "Homophenylalanine benzyl ester", - "IUPAC_CONDENSED": "hPhe-OBn", - "IUPAC": "benzyl (2S)-2-amino-4-phenylbutanoate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 269.34399999999994, - "LOGP": 2.6899000000000006, - "TPSA": 52.32000000000001, - "POPULARITY": 7.3, + "PQ_SYMBOL": "2-azaspiro33heptane-6-CO2H", + "FULL_NAME": "2-Azaspiro[3.3]heptane-6-carboxylic acid", + "IUPAC_CONDENSED": "2-azaspiro[3.3]heptane-6-CO2H", + "IUPAC": 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"FZLYRJBAUQHHIH-ZETCQYMHSA-N" + "SMILES": "N2CC1(C2)CC(F)(C1)C(=O)O", + "INCHIKEY": "SRUOZKZKOAUTJG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Val-OMe", - "FULL_NAME": "L-Valine methyl ester", - "IUPAC_CONDENSED": "Val-OMe", - "IUPAC": "methyl (2S)-2-amino-3-methylbutanoate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 131.17499999999998, - "LOGP": 0.14269999999999983, - "TPSA": 52.32000000000001, - "POPULARITY": 20.8, + "PQ_SYMBOL": "2-azaspiro33heptane-6-CO2H_6OMe", + "FULL_NAME": "COC1(C(=O)O)CC2(CNC2)C1", + "IUPAC_CONDENSED": "2-azaspiro[3.3]heptane-6-CO2H(6-OMe)", + "IUPAC": "6-methoxy-2-azaspiro[3.3]heptane-6-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Ser", + "MOL_WT": 171.196, + "LOGP": -0.16040000000000038, + "TPSA": 58.56, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(C)C)C(=O)OC", - "INCHIKEY": "CEMZBWPSKYISTN-YFKPBYRVSA-N" + "SMILES": "N2CC1(C2)CC(OC)(C1)C(=O)O", + "INCHIKEY": "FVFZGGZKKWLBOZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-AziCO2Et-OEt", - "FULL_NAME": "diethyl (2R,3R)-aziridine-2,3-dicarboxylate", - "IUPAC_CONDENSED": "D-Azi(CO2Et)-OEt", - "IUPAC": "diethyl (2R,3R)-aziridine-2,3-dicarboxylate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 187.19499999999996, - "LOGP": -0.5470000000000002, - "TPSA": 74.54, - "POPULARITY": 9, + "PQ_SYMBOL": "2-azaspiro35nonane-7-CO2H", + "FULL_NAME": "2-Azaspiro[3.5]nonane-7-carboxylic acid", + "IUPAC_CONDENSED": "2-azaspiro[3.5]nonane-7-CO2H", + "IUPAC": "2-azaspiro[3.5]nonane-7-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "epsilon", + "ANALOG": "Val", + "MOL_WT": 169.224, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N1[C@H]([C@@H]1C(=O)OCC)C(=O)OCC", - "INCHIKEY": "ZDCRASVHGJDHRS-PHDIDXHHSA-N" + "SMILES": "N2CC1(C2)CCC(CC1)C(=O)O", + "INCHIKEY": "YFRJILGFZYLORQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Dan-Pro", - "FULL_NAME": "(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Dan-Pro", - "IUPAC": "(2S)-1-(5-(dimethylamino)naphthalen-1-ylsulfonyl)pyrrolidine-2-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 348.42400000000015, - "LOGP": 2.1435, - "TPSA": 77.92, - "POPULARITY": 7.7, + "PQ_SYMBOL": "2-azaspiro44nonane-4-CO2H", + "FULL_NAME": "2-Azaspiro[4.4]nonane-4-carboxylic acid", + "IUPAC_CONDENSED": "2-azaspiro[4.4]nonane-4-CO2H", + "IUPAC": "2-azaspiro[4.4]nonane-4-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 169.22400000000002, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "CN(C)c3c2c(ccc3)c(ccc2)S(=O)(=O)N1[C@@H](CCC1)C(=O)O", - "INCHIKEY": "ZHJIWURDCGMVQE-HNNXBMFYSA-N" + "SMILES": "N2CC(C1(CCCC1)C2)C(=O)O", + "INCHIKEY": "DMFMLGZCITVPRB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "5F-uracil-1-acetyl", - "FULL_NAME": 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"INCHIKEY": "AEMRFAOFKBGASW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "CO2iPr-Val", - "FULL_NAME": "(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid", - "IUPAC_CONDENSED": "CO2iPr-Val", - "IUPAC": "(2S)-2-isopropoxycarbonylamino-3-methylbutanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 203.23799999999997, - "LOGP": 1.2301999999999997, - "TPSA": 75.63, - "POPULARITY": 12.5, + "PQ_SYMBOL": "2-methylamino-cyclohexane-1-CO2H_1R_2S", + "FULL_NAME": "cis-(1R,2S)-2-(methylamino)cyclohexane-1-carboxylic acid", + "IUPAC_CONDENSED": "2-methylamino-cyclohexane-1-CO2H(1R,2S)", + "IUPAC": "(1R,2S)-2-(methylamino)cyclohexanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 157.21300000000002, + "LOGP": 0.8492, + "TPSA": 49.33, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "CC(C)OC(=O)N[C@@H](C(C)C)C(=O)O", - "INCHIKEY": "BOEQBJGCRDSQAI-ZETCQYMHSA-N" + "SMILES": "N(C)[C@@H]1[C@@H](CCCC1)C(=O)O", + "INCHIKEY": 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"INCHIKEY": "WRXBVYNNIBPKTH-RCOVLWMOSA-N" }, { - "PQ_SYMBOL": "Abu_MeSH", - "FULL_NAME": "(2S)-2-AMINO-3-METHYLSULFANYL-BUTANOIC ACID", - "IUPAC_CONDENSED": "Abu(MeSH)", - "IUPAC": "(2S)-2-amino-3-(methylsulfanyl)butanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 149.215, - "LOGP": 0.14979999999999988, - "TPSA": 63.32000000000001, - "POPULARITY": 11.4, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C(C)SC)C(=O)O", - "INCHIKEY": "PWDYHRMBGRYCAP-SRBOSORUSA-N" + "PQ_SYMBOL": "3-amino-oxane-4-CO2H_3S_4S", + "FULL_NAME": "cis-3-aminotetrahydro-2H-pyran-4-carboxylic acid", + "IUPAC_CONDENSED": "3-amino-oxane-4-CO2H(3S,4S)", + "IUPAC": "(3S,4S)-3-aminooxane-4-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5652000000000004, + "TPSA": 72.55, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]1[C@H](CCOC1)C(=O)O", + "INCHIKEY": "XUEHMQSNKIZXQK-CRCLSJGQSA-N" }, { - "PQ_SYMBOL": "Abu4R-1-guanidinopiperidin-3-yl-al", - "FULL_NAME": "(3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide", - "IUPAC_CONDENSED": "Abu(4R-1-guanidinopiperidin-3-yl)-al", - "IUPAC": "(2S)-2-amino-3-((3R)-1-((1Z)-(amino)(imino)methyl)piperidin-3-yl)propanal", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 198.26999999999998, - "LOGP": -0.4918299999999995, - "TPSA": 96.20000000000002, - "POPULARITY": 0.8, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C=O)C[C@@H]1CN(CCC1)/C(/N)=N\\[H]", - "INCHIKEY": "IRUHYIZUOLOUAT-SFYZADRCSA-N" + "PQ_SYMBOL": "3-amino-oxolane-2-CO2H_2R_3R", + "FULL_NAME": "(2R,3R)-3-aminooxolane-2-carboxylic acid", + "IUPAC_CONDENSED": "3-amino-oxolane-2-CO2H(2R,3R)", + "IUPAC": "(2R,3R)-3-aminooxolane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 131.131, + "LOGP": -0.8128000000000002, + "TPSA": 72.55, + "POPULARITY": 4.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]1[C@@H](OCC1)C(=O)O", + "INCHIKEY": "OVGHASDQKHPORW-QWWZWVQMSA-N" }, { - "PQ_SYMBOL": "octahydrocyclopropa34pyrrolo35-bpyrazine1aS4S6aR7aS-4-CO2H", - "FULL_NAME": "(1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid", - "IUPAC_CONDENSED": "octahydrocyclopropa[3,4]pyrrolo[3,5-b]pyrazine(1aS,4S,6aR,7aS)-4-CO2H", - "IUPAC": "(2S,4S,6R,9S)-1,8-diazatricyclo[4.4.0.0^{2,4}]decane-9-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 182.22299999999998, - "LOGP": -0.49440000000000023, - "TPSA": 52.57000000000001, - "POPULARITY": 1.2, - "PROTECTED": "FALSE", - "SMILES": "N1[C@@H](CN3([C@@H](C1)C[C@@H]2(C[C@@H]23)))C(=O)O", - "INCHIKEY": "RLXWDLCPQAWTPR-NGJRWZKOSA-N" + "PQ_SYMBOL": "3-amino-oxolane-2-CO2H_2S_3R", + "FULL_NAME": "rac-(2R,3S)-3-aminooxolane-2-carboxylic acid", + "IUPAC_CONDENSED": "3-amino-oxolane-2-CO2H(2S,3R)", + "IUPAC": "(2S,3R)-3-aminooxolane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 131.131, + "LOGP": -0.8128000000000002, + "TPSA": 72.55, + "POPULARITY": 3.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]1[C@H](OCC1)C(=O)O", + "INCHIKEY": "OVGHASDQKHPORW-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "2-amino-2-deoxyadenosine", - "FULL_NAME": "2'-AMINO-2'-DEOXYADENOSINE", - "IUPAC_CONDENSED": "2-amino-2-deoxyadenosine", - "IUPAC": "(2R,3S,4R,5R)-4-amino-5-(5-amino-2,4,7,9-tetraazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)-2-(hydroxymethyl)oxolan-3-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "3-amino-spiro33heptane-1-CO2H", + "FULL_NAME": "3-Aminospiro[3.3]heptane-1-carboxylic acid", + "IUPAC_CONDENSED": "3-amino-spiro[3.3]heptane-1-CO2H", + "IUPAC": "3-aminospiro[3.3]heptane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", "ANALOG": "X", - "MOL_WT": 266.26099999999997, - "LOGP": -2.0135999999999994, - "TPSA": 145.33, - "POPULARITY": 10.7, - "PROTECTED": "FALSE", - "SMILES": 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"3-aminomethyl-2-oxabicyclo[2.1.1]hexane-1-CO2H", + "IUPAC": "3-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Val", + "MOL_WT": 157.16899999999998, + "LOGP": -0.42270000000000035, + "TPSA": 72.55, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "NCC1O[C@@]2(C[C@H]1C2)C(=O)O", + "INCHIKEY": "ZQXXBFIDSMGCTK-QPVKDOIMSA-N" }, { - "PQ_SYMBOL": "Serhexanoyl-al", - "FULL_NAME": "(2S)-2-amino-3-oxopropyl hexanoate", - "IUPAC_CONDENSED": "Ser(hexanoyl)-al", - "IUPAC": "(2S)-2-amino-3-oxopropyl hexanoate", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 187.23899999999995, - "LOGP": 0.6360999999999992, - "TPSA": 69.39000000000001, - "POPULARITY": 7, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C=O)COC(=O)CCCCC", - "INCHIKEY": "TWFYCPDKEVVTJF-MRVPVSSYSA-N" + "PQ_SYMBOL": "3-aminomethyl-bicyclo111pentane-1-CO2H", + "FULL_NAME": "3-(Aminomethyl)bicyclo[1.1.1]pentane-1-carboxylic acid", + "IUPAC_CONDENSED": "3-aminomethyl-bicyclo[1.1.1]pentane-1-CO2H", + "IUPAC": "3-(aminomethyl)bicyclo[1.1.1]pentane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 141.17, + "LOGP": 0.20000000000000012, + "TPSA": 63.32000000000001, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "NCC12CC(C1)(C2)C(=O)O", + "INCHIKEY": "OMSDZSWHARMRFI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Val-2-amino-2-deoxyadenosine", - "FULL_NAME": "2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE", - "IUPAC_CONDENSED": "Val-2-amino-2-deoxyadenosine", - "IUPAC": "(2S)-2-amino-N-((2R,3R,4S,5R)-2-(5-amino-2,4,7,9-tetraazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)-3-methylbutanamide", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "3-aminomethyl-cyclobutane-1-CO2H_3OH", + "FULL_NAME": "3-(Aminomethyl)-3-hydroxycyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "3-aminomethyl-cyclobutane-1-CO2H(3-OH)", + "IUPAC": 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"WHQQUBMCFYWHIS-IUCAKERBSA-N" + "PQ_SYMBOL": "3-aminomethyl-cyclohexane-1-CO2H", + "FULL_NAME": "3-(Aminomethyl)cyclohexanecarboxylic acid", + "IUPAC_CONDENSED": "3-aminomethyl-cyclohexane-1-CO2H", + "IUPAC": "3-(aminomethyl)cyclohexanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Val", + "MOL_WT": 157.213, + "LOGP": 0.8361000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 11.9, + "PROTECTED": "TRUE", + "SMILES": "NCC1CC(CCC1)C(=O)O", + "INCHIKEY": "LYRQHZCLXXBANV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Abu4S-1-guanidinopiperidin-3-yl-al", - "FULL_NAME": "(3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximidamide", - "IUPAC_CONDENSED": "Abu(4S-1-guanidinopiperidin-3-yl)-al", - "IUPAC": "(2S)-2-amino-3-((3S)-1-((1E)-(amino)(imino)methyl)piperidin-3-yl)propanal", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "3-aminomethyl-cyclopentane-1-CO2H_3F_1S_3R", + "FULL_NAME": "rac-(1R,3S)-3-(aminomethyl)-3-fluorocyclopentane-1-carboxylic acid", + 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"PROTECTED": "FALSE", - "SMILES": "N1[C@@H]([C@@H]1C)C(=O)O", - "INCHIKEY": "QOISFPILRGBKKL-HRFVKAFMSA-N" + "PQ_SYMBOL": "3-aminomethyl-cyclopentane-1-CO2H_4OH_1R_3S_4S", + "FULL_NAME": "rac-(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentane-1-carboxylic acid", + "IUPAC_CONDENSED": "3-aminomethyl-cyclopentane-1-CO2H(4-OH,1R,3S,4S)", + "IUPAC": "(1R,3S,4S)-3-(aminomethyl)-4-hydroxycyclopentanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Thr", + "MOL_WT": 159.18499999999997, + "LOGP": -0.5831999999999999, + "TPSA": 83.55, + "POPULARITY": 3.2, + "PROTECTED": "TRUE", + "SMILES": "NC[C@@H]1C[C@H](C[C@@H]1O)C(=O)O", + "INCHIKEY": "AZFYYTIVRCFHAP-SRQIZXRXSA-N" }, { - "PQ_SYMBOL": "Ac-Tyr", - "FULL_NAME": "N-acetyl-L-tyrosine", - "IUPAC_CONDENSED": "Ac-Tyr", - "IUPAC": "(2S)-3-(4-hydroxyphenyl)-2-methylcarbonylaminopropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "3-aminomethyl-cyclopropane-1-CO2H_22diF_1R_3R", + "FULL_NAME": 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"3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylic acid", + "IUPAC_CONDENSED": "3Me-uracil-6-carbonyl", + "IUPAC": "1-methyl-2,6-dioxo-1,3-diazacyclohex-4-ene-4-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 179.30999999999997, - "LOGP": 1.3039999999999998, - "TPSA": 43.09, - "POPULARITY": 14.4, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C=O)CSSCCC", - "INCHIKEY": "JOUZYBMKOXDVCY-ZCFIWIBFSA-N" + "MOL_WT": 170.124, + "LOGP": -1.2282, + "TPSA": 92.16000000000001, + "POPULARITY": 7.2, + "PROTECTED": "TRUE", + "SMILES": "Cn1c(=O)cc([nH]c1=O)C(=O)O", + "INCHIKEY": "OEGWVZNGNUHUQP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Pro-NH2", - "FULL_NAME": "D-PROLINAMIDE", - "IUPAC_CONDENSED": "D-Pro-NH2", - "IUPAC": "(2R)-pyrrolidine-2-carboxamide", + "PQ_SYMBOL": "3OH-Phg_CONHpropylNMe2", + "FULL_NAME": "(2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyphenyl)ethanamide", + "IUPAC_CONDENSED": "3OH-Phg(CONHpropylNMe2)", + "IUPAC": "(2S)-2-amino-N-(3-(dimethylamino)propyl)-2-(3-hydroxyphenyl)acetamide", "TYPE": "C-term cap", "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 114.14800000000001, - "LOGP": -0.7763000000000002, - "TPSA": 55.12, - "POPULARITY": 17.5, - "PROTECTED": "FALSE", - "SMILES": "N1[C@H](CCC1)C(N)=O", - "INCHIKEY": "VLJNHYLEOZPXFW-SCSAIBSYSA-N" - }, - { - "PQ_SYMBOL": "22-diOH-propanoyl", - "FULL_NAME": "2,2-bis(oxidanyl)propanoic acid", - "IUPAC_CONDENSED": "2,2-diOH-propanoyl", - "IUPAC": "2,2-dihydroxypropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 106.07699999999998, - "LOGP": -1.2282, - "TPSA": 77.76, - "POPULARITY": 15.3, + "MOL_WT": 251.32999999999993, + "LOGP": 0.4599, + "TPSA": 78.58999999999999, + "POPULARITY": 4.0, "PROTECTED": "FALSE", - "SMILES": "OC(O)(C)C(=O)O", - "INCHIKEY": "HPQUMJNDQVOTAZ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](c1(cccc(O)c1))C(=O)NCCCN(C)C", + "INCHIKEY": "KSEUOWAHQDFOCP-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "4-CH2OH-Bz-bAla", - "FULL_NAME": "N-[4-(hydroxymethyl)benzoyl]-beta-alanine", - "IUPAC_CONDENSED": "4-CH2OH-Bz-bAla", - "IUPAC": "3-(4-(hydroxymethyl)phenylcarbonylamino)propanoic acid", + "PQ_SYMBOL": "3OH-picolinoyl", + "FULL_NAME": "3-HYDROXYPICOLINIC ACID", + "IUPAC_CONDENSED": "3OH-picolinoyl", + "IUPAC": "3-hydroxypyridine-2-carboxylic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 223.22799999999995, - "LOGP": 0.38339999999999996, - "TPSA": 86.63000000000001, - "POPULARITY": 8.6, + "MOL_WT": 139.10999999999999, + "LOGP": 0.48539999999999994, + "TPSA": 70.42, + "POPULARITY": 22.9, "PROTECTED": "FALSE", - "SMILES": "OCc1ccc(cc1)C(=O)NCCC(=O)O", - "INCHIKEY": "CXBCVBTXSPPVAG-UHFFFAOYSA-N" + "SMILES": "c1cnc(c(O)c1)C(=O)O", + "INCHIKEY": "BRARRAHGNDUELT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "S-2-aminoglutarimide", - "FULL_NAME": "L-2-Aminoglutarimide", - "IUPAC_CONDENSED": "S-2-aminoglutarimide", - "IUPAC": "(3S)-3-aminopiperidine-2,6-dione", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 128.131, - "LOGP": -1.2497, - "TPSA": 72.19, - "POPULARITY": 10.9, - "PROTECTED": "FALSE", - "SMILES": "N[C@H]1CCC(NC1=O)=O", - "INCHIKEY": "NPWMTBZSRRLQNJ-VKHMYHEASA-N" + "PQ_SYMBOL": "3Pal", + "FULL_NAME": "3-(3-Pyridyl)-L-Alanine, 3-Pya", + "IUPAC_CONDENSED": "3Pal", + "IUPAC": "(2S)-2-amino-3-(pyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 166.17999999999998, + "LOGP": 0.0360000000000002, + "TPSA": 76.21, + "POPULARITY": 31.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccnc1))C(=O)O", + "INCHIKEY": "DFZVZEMNPGABKO-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "dimethylcatechol-Cys-gemdiol", - "FULL_NAME": "3,4-dimethylcatechol cysteine", - "IUPAC_CONDENSED": "dimethylcatechol-Cys-gemdiol", - "IUPAC": "6-(((2R)-2-amino-3,3-dihydroxypropyl)sulfanyl)-3,4-dimethylbenzene-1,2-diol", + "PQ_SYMBOL": "3Pal_2CN", + "FULL_NAME": "(S)-2-amino-3-(2-cyanopyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-CN)", + "IUPAC": "(2S)-2-amino-3-(2-(nitrilomethyl)pyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 191.18999999999997, + "LOGP": -0.09232000000000001, + "TPSA": 100.0, + "POPULARITY": 4.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccnc1C#N))C(=O)O", + "INCHIKEY": "QZOMLJIJFFBNPC-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)picolinic acid", + "IUPAC_CONDENSED": "3Pal(2-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)pyridine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 210.18899999999996, + "LOGP": -0.2658000000000001, + "TPSA": 113.51, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccnc1C(=O)O))C(=O)O", + "INCHIKEY": "FCANCHBPBMZGSN-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "3Pal_2Cl_5Me", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-5-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-Cl,5-Me)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-5-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 214.652, + "LOGP": 0.9978199999999999, + "TPSA": 76.21, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cc(C)cnc1Cl))C(=O)O", + "INCHIKEY": "YCCXDCAMYFQELY-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2Cl_6NH2", + "FULL_NAME": "(S)-2-amino-3-(6-amino-2-chloropyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-Cl,6-NH2)", + "IUPAC": "(2S)-2-amino-3-(6-amino-2-chloropyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 215.64, + "LOGP": 0.2716000000000001, + "TPSA": 102.23, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(N)nc1Cl))C(=O)O", + "INCHIKEY": "CQRBJGYRMCJJHF-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2F_5Me", + "FULL_NAME": "(S)-2-amino-3-(2-fluoro-5-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-F,5-Me)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-5-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 198.19699999999997, + "LOGP": 0.4835199999999999, + "TPSA": 76.21, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cc(C)cnc1F))C(=O)O", + "INCHIKEY": "JUCOCSXJVNWPNR-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2F_6F", + "FULL_NAME": "(S)-2-amino-3-(2,6-difluoropyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-F,6-F)", + "IUPAC": "(2S)-2-amino-3-(2,6-difluoropyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 202.15999999999997, + "LOGP": 0.3142000000000002, + "TPSA": 76.21, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(F)nc1F))C(=O)O", + "INCHIKEY": "TZTBYBDFDRGXOJ-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2F_6Me", + "FULL_NAME": "(S)-2-amino-3-(2-fluoro-6-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-F,6-Me)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-6-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 198.19699999999997, + "LOGP": 0.4835199999999999, + "TPSA": 76.21, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(C)nc1F))C(=O)O", + "INCHIKEY": "XWRABTWEQNXYTG-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2F_6NHAc", + "FULL_NAME": "3Pal(2-F,6-NHAc)", + "IUPAC_CONDENSED": "3Pal(2-F,6-NHAc)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-6-methylcarbonylaminopyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 241.22199999999998, + "LOGP": 0.13349999999999979, + "TPSA": 105.31, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "CC(=O)Nc1ccc(C[C@H](N)C(=O)O)c(F)n1", + "INCHIKEY": "VSFOTTPTEYXKQO-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2Me_6F", + "FULL_NAME": "(S)-2-amino-3-(6-fluoro-2-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-Me,6-F)", + "IUPAC": "(2S)-2-amino-3-(6-fluoro-2-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 198.19699999999997, + "LOGP": 0.4835199999999999, + "TPSA": 76.21, + "POPULARITY": 2.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(F)nc1C))C(=O)O", + "INCHIKEY": "XNAWFZLBPKWJPO-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2Me_6OH", + "FULL_NAME": "(S)-2-amino-3-(6-hydroxy-2-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-Me,6-OH)", + "IUPAC": "(2S)-2-amino-3-(6-hydroxy-2-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 196.20599999999996, + "LOGP": 0.0500199999999999, + "TPSA": 96.44000000000001, + "POPULARITY": 2.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(O)nc1C))C(=O)O", + "INCHIKEY": "CMDYBSHHTRYQFQ-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2NH2_6Me", + "FULL_NAME": "(S)-2-amino-3-(2-amino-6-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-NH2,6-Me)", + "IUPAC": "(2S)-2-amino-3-(2-amino-6-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 195.22199999999998, + "LOGP": -0.07338000000000022, + "TPSA": 102.23, + "POPULARITY": 2.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(C)nc1N))C(=O)O", + "INCHIKEY": "SFNFZBURFTYTJX-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2OEt", + "FULL_NAME": "(S)-2-amino-3-(2-ethoxypyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-OEt)", + "IUPAC": "(2S)-2-amino-3-(2-ethoxypyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 210.23299999999995, + "LOGP": 0.43470000000000003, + "TPSA": 85.44000000000001, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccnc1OCC))C(=O)O", + "INCHIKEY": "RNUZXEHMUPMDOG-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "3Pal_2OPr", + "FULL_NAME": "(S)-2-amino-3-(2-propoxypyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(2-OPr)", + "IUPAC": "(2S)-2-amino-3-(2-propoxypyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 224.25999999999993, + "LOGP": 0.8248, + "TPSA": 85.44000000000001, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccnc1OCCC))C(=O)O", + "INCHIKEY": "BUTDKPQQVPOQEL-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "3Pal_4CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)isonicotinic acid", + "IUPAC_CONDENSED": "3Pal(4-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)pyridine-4-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 210.18899999999996, + "LOGP": -0.2658000000000001, + "TPSA": 113.51, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnccc1C(=O)O))C(=O)O", + "INCHIKEY": "DZARCKLHJFEXDG-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_4Me_6Cl", + "FULL_NAME": "(S)-2-amino-3-(6-chloro-4-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(4-Me,6-Cl)", + "IUPAC": "(2S)-2-amino-3-(6-chloro-4-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 214.652, + "LOGP": 0.9978200000000002, + "TPSA": 76.21, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(Cl)cc1C))C(=O)O", + "INCHIKEY": "KJEOBTTUTHGNBY-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_4Me_6F", + "FULL_NAME": "(S)-2-amino-3-(6-fluoro-4-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(4-Me,6-F)", + "IUPAC": "(2S)-2-amino-3-(6-fluoro-4-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 198.19699999999997, + "LOGP": 0.4835199999999999, + "TPSA": 76.21, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(F)cc1C))C(=O)O", + "INCHIKEY": "SVTDNBYIJVNHDP-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_4NH2", + "FULL_NAME": "(S)-2-amino-3-(4-aminopyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-aminopyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 181.19499999999996, + "LOGP": -0.3818000000000002, + "TPSA": 102.23, + "POPULARITY": 3.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnccc1N))C(=O)O", + "INCHIKEY": "MAKIXRNAHYESGF-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_5CF3_6NH2", + "FULL_NAME": "(S)-2-amino-3-(6-amino-5-(trifluoromethyl)pyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(5-CF3,6-NH2)", + "IUPAC": "(2S)-2-amino-3-(6-amino-5-(trifluoromethyl)pyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 249.19199999999998, + "LOGP": 0.6369999999999998, + "TPSA": 102.23, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(N)c(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "GNXRYQKCEPVNQC-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "3Pal_5CN_6OMe", + "FULL_NAME": "(S)-2-amino-3-(5-cyano-6-methoxypyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(5-CN,6-OMe)", + "IUPAC": "(2S)-2-amino-3-(6-methoxy-5-(nitrilomethyl)pyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 221.21599999999998, + "LOGP": -0.08372000000000007, + "TPSA": 109.23, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(OC)c(C#N)c1))C(=O)O", + "INCHIKEY": "VUBMAFIAVNEGMY-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "3Pal_5CO2H", + "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)nicotinic acid", + "IUPAC_CONDENSED": "3Pal(5-CO2H)", + "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)pyridine-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 210.18899999999996, + "LOGP": -0.26580000000000054, + "TPSA": 113.51, + "POPULARITY": 2.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cncc(c1)C(=O)O))C(=O)O", + "INCHIKEY": "DDHAKORAIDBOED-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": 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"XDZWZHNUKDYDIP-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_5Me_6F", + "FULL_NAME": "(S)-2-amino-3-(6-fluoro-5-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(5-Me,6-F)", + "IUPAC": "(2S)-2-amino-3-(6-fluoro-5-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 198.197, + "LOGP": 0.4835199999999999, + "TPSA": 76.21, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(F)c(C)c1))C(=O)O", + "INCHIKEY": "RFZPUAIXKQDNIF-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_5Me_6Me", + "FULL_NAME": "(2S)-2-amino-3-(5,6-dimethyl-3-pyridinyl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(5-Me,6-Me)", + "IUPAC": "(2S)-2-amino-3-(5,6-dimethyl-3-pyridinyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 194.23399999999998, + "LOGP": 0.6528400000000001, + "TPSA": 76.21, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(C)c(C)c1))C(=O)O", + "INCHIKEY": "BELIHVBUJJJTLO-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "3Pal_5Me_6NH2", + "FULL_NAME": "(S)-2-amino-3-(6-amino-5-methylpyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(5-Me,6-NH2)", + "IUPAC": "(2S)-2-amino-3-(6-amino-5-methylpyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 195.222, + "LOGP": -0.07338000000000028, + "TPSA": 102.23, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(N)c(C)c1))C(=O)O", + "INCHIKEY": "QZEPXHAQCZUJSV-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "3Pal_6CF3", + "FULL_NAME": "(S)-2-Amino-3-(6-(trifluoromethyl)pyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(6-CF3)", + "IUPAC": "(2S)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.17699999999994, + "LOGP": 1.0548000000000002, + "TPSA": 76.21, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(nc1)C(F)(F)F))C(=O)O", + "INCHIKEY": "WWXLHNPRZPZWHD-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "3Pal_6CO2H", + "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)picolinic acid", + "IUPAC_CONDENSED": "3Pal(6-CO2H)", + "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)pyridine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 210.18899999999996, + "LOGP": -0.2658000000000001, + "TPSA": 113.51, + "POPULARITY": 2.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(nc1)C(=O)O))C(=O)O", + "INCHIKEY": "RAHWNXIQXPRNOJ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "3Pal_6NH2", + "FULL_NAME": "(S)-2-amino-3-(6-aminopyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(6-NH2)", + "IUPAC": "(2S)-2-amino-3-(6-aminopyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 181.195, + "LOGP": -0.3818000000000002, + "TPSA": 102.23, + "POPULARITY": 5.5, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](Cc1(ccc(N)nc1))C(=O)O", + "INCHIKEY": 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"N[C@@H](Cc1(ccc(nc1)N(C)C))C(=O)O", + "INCHIKEY": "UUXOOKOKUDSZKK-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "3Pal_6morpholino", + "FULL_NAME": "(S)-2-amino-3-(6-morpholinopyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(6-morpholino)", + "IUPAC": "(2S)-2-amino-3-(6-(morpholin-4-yl)pyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 251.28599999999992, + "LOGP": -0.1274, + "TPSA": 88.67999999999999, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(nc1)N2(CCOCC2)))C(=O)O", + "INCHIKEY": "IZNDNDRZFIOQTQ-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "3Pal_Me_6carbonyl", + "FULL_NAME": "(2S)-2-amino-3-(1-methyl-6-oxo-3-pyridinyl)propanoic acid", + "IUPAC_CONDENSED": "3Pal(Me,6-carbonyl)", + "IUPAC": "(2S)-2-amino-3-(1-methyl-6-oxo-3-pyridinyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 196.206, + "LOGP": -0.6603000000000001, + "TPSA": 85.32000000000001, + "POPULARITY": 2.2, 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"PQ_SYMBOL": "4-amino-bicyclo310hexane-2-CO2H_1R_2R_4S_5S", + "FULL_NAME": "(1R,2R,4S,5S)-4-Aminobicyclo[3.1.0]hexane-2-carboxylic acid", + "IUPAC_CONDENSED": "4-amino-bicyclo[3.1.0]hexane-2-CO2H(1R,2R,4S,5S)", + "IUPAC": "(1R,2R,4S,5S)-4-aminobicyclo[3.1.0]hexane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 141.17, + "LOGP": 0.05429999999999996, + "TPSA": 63.32000000000001, + "POPULARITY": 4.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]1C[C@H]([C@@H]2(C[C@H]12))C(=O)O", + "INCHIKEY": "YHRBJUYWYRBRMU-MOJAZDJTSA-N" + }, + { + "PQ_SYMBOL": "4-amino-bicyclo320heptane-1-CO2H_1R_4S_5S", + "FULL_NAME": "N[C@H]1CC[C@]2(C(=O)O)CC[C@H]12", + "IUPAC_CONDENSED": "4-amino-bicyclo[3.2.0]heptane-1-CO2H(1R,4S,5S)", + "IUPAC": "(1R,4S,5S)-4-aminobicyclo[3.2.0]heptane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 155.197, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 2.8, + 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"DRNGLYHKYPNTEA-OLQVQODUSA-N" + }, + { + "PQ_SYMBOL": "4-amino-cyclohex-1-ene-1-CO2H", + "FULL_NAME": "4-Aminocyclohex-1-ene-1-carboxylic acid", + "IUPAC_CONDENSED": "4-amino-cyclohex-1-ene-1-CO2H", + "IUPAC": "4-aminocyclohex-1-ene-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 141.17000000000002, + "LOGP": 0.5085999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 9.6, + "PROTECTED": "TRUE", + "SMILES": "NC1CC=C(CC1)C(=O)O", + "INCHIKEY": "KZUBJABFPQJQGO-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "4-amino-cyclopent-1-ene-1-CO2H", + "FULL_NAME": "4-Aminocyclopent-1-enecarboxylic acid", + "IUPAC_CONDENSED": "4-amino-cyclopent-1-ene-1-CO2H", + "IUPAC": "4-aminocyclopent-1-ene-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 127.14299999999997, + "LOGP": 0.1185, + "TPSA": 63.32000000000001, + "POPULARITY": 5.0, + "PROTECTED": "TRUE", + "SMILES": "NC1CC(=CC1)C(=O)O", + "INCHIKEY": 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"1-aminocycloheptane-1-carboxylic acid", + "IUPAC_CONDENSED": "Ac7c", + "IUPAC": "1-aminocycloheptanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 157.21300000000002, + "LOGP": 1.1227, + "TPSA": 63.32000000000001, + "POPULARITY": 17.4, + "PROTECTED": "TRUE", + "SMILES": "NC1(CCCCCC1)C(=O)O", + "INCHIKEY": "IINRZEIPFQHEAP-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Ac7c-OMe", + "FULL_NAME": "methyl 1-aminocycloheptane-1-carboxylate", + "IUPAC_CONDENSED": "Ac7c-OMe", + "IUPAC": "methyl 1-aminocycloheptanecarboxylate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 171.23999999999995, + "LOGP": 1.2110999999999994, + "TPSA": 52.32000000000001, + "POPULARITY": 6.2, + "PROTECTED": "TRUE", + "SMILES": "NC1(C(=O)OC)CCCCCC1", + "INCHIKEY": "GPZHQNYVDQMZDP-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Ac8c", + "FULL_NAME": "1-aminocyclooctane-1-carboxylic acid", + "IUPAC_CONDENSED": "Ac8c", + "IUPAC": "1-aminocyclooctanecarboxylic acid", + 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"(2S)-2-aminopropanal", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 73.095, + "LOGP": -0.46750000000000025, + "TPSA": 43.09, + "POPULARITY": 31.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C)C=O", + "INCHIKEY": "QPMCUNAXNMSGTK-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Ala-ol", + "FULL_NAME": "(2S)-2-aminopropan-1-ol", + "IUPAC_CONDENSED": "L-Ala-ol", + "IUPAC": "(2S)-2-aminopropan-1-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 75.11099999999999, + "LOGP": -0.6741000000000001, + "TPSA": 46.25, + "POPULARITY": 14.8, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C)CO", + "INCHIKEY": "BKMMTJMQCTUHRP-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "AlaS-2-oxopyrrolidin-3-yl-OMe", + "FULL_NAME": "methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate", + "IUPAC_CONDENSED": "Ala((S)-2-oxopyrrolidin-3-yl)-OMe", + "IUPAC": "methyl (2S)-2-amino-3-((3S)-2-oxopyrrolidin-3-yl)propanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 186.21099999999998, + "LOGP": -0.9870999999999996, + "TPSA": 81.42000000000002, + "POPULARITY": 6.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OC)C[C@H]1C(=O)NCC1", + "INCHIKEY": "ZRXQTUVXCKSWQD-WDSKDSINSA-N" + }, + { + "PQ_SYMBOL": "Ala_12oxobenzobacridin2yl", + "FULL_NAME": "3-(12-Oxo-5,12-dihydro-5-azanaphthacene-2-yl)alanine", + "IUPAC_CONDENSED": "Ala(12-oxo-benzo[b]acridin-2-yl)", + "IUPAC": "(2S)-2-amino-3-(12-oxo-5H-benzo[b]acridin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 332.3590000000001, + "LOGP": 2.788900000000001, + "TPSA": 96.18, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc4(ccc3([nH]c2(cc1(ccccc1cc2c(=O)c3c4)))))C(=O)O", + "INCHIKEY": "SZGKNUCPVPAWNY-INIZCTEOSA-N" + }, + { + "PQ_SYMBOL": "Ala_13benzodioxol4yl", + "FULL_NAME": "(S)-2-amino-3-(benzo[d][1,3]dioxol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(1,3-benzodioxol-4-yl)", + "IUPAC": "(2S)-2-amino-3-(7,9-dioxabicyclo[4.3.0]nona-1(6),2,4-trien-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.20099999999994, + "LOGP": 0.36969999999999986, + "TPSA": 81.78, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccc2(OCOc12)))C(=O)O", + "INCHIKEY": "WCBYRDURNLBWDD-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_13benzodioxol5yl", + "FULL_NAME": "(S)-2-amino-3-(benzo[d][1,3]dioxol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(1,3-benzodioxol-5-yl)", + "IUPAC": "(2S)-2-amino-3-(7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.20099999999996, + "LOGP": 0.36969999999999986, + "TPSA": 81.78, + "POPULARITY": 6.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(OCOc1c2)))C(=O)O", + "INCHIKEY": "XHBLRJRZRFZSGW-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_15naphthyridinyl", + "FULL_NAME": "(S)-2-amino-3-(1,5-naphthyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(1,5-naphthyridinyl)", + "IUPAC": "(2S)-2-amino-3-(2,7-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 217.22799999999998, + "LOGP": 0.5842, + "TPSA": 89.10000000000001, + "POPULARITY": 2.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(cnc1(cccnc1c2)))C(=O)O", + "INCHIKEY": "PCOKBVVBDZEYDY-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_1Acpiperidin4yl", + "FULL_NAME": "(2S)-3-(1-acetylpiperidin-4-yl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Ala(1-Ac-piperidin-4-yl)", + "IUPAC": "(2S)-3-(1-acetylpiperidin-4-yl)-2-aminopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 214.26500000000001, + "LOGP": 0.046899999999999664, + "TPSA": 83.63, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CCN(CC1)C(=O)C))C(=O)O", + "INCHIKEY": "CTTCRGUMQLDLLI-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_1Hindazolyl", + "FULL_NAME": "(S)-2-amino-3-(1H-indazol-6-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(1H-indazolyl)", + "IUPAC": "(2S)-2-amino-3-(1H-indazol-6-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.21699999999998, + "LOGP": 0.5172999999999999, + "TPSA": 92.0, + "POPULARITY": 2.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(cn[nH]c1c2)))C(=O)O", + "INCHIKEY": "OYMNKWWOWKDCMR-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_1Meindazolyl", + "FULL_NAME": "(S)-2-amino-3-(1-methyl-1H-indazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(1-Me-indazolyl)", + "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-indazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 219.24399999999997, + "LOGP": 0.5276999999999998, + "TPSA": 81.14, + "POPULARITY": 3.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(c(cnn1C)c2)))C(=O)O", + "INCHIKEY": "RWMLDOJQANZKGI-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_1Mepiperidin4yl", + "FULL_NAME": "(2S)-2-amino-3-(1-methylpiperidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(1-Me-piperidin-4-yl)", + "IUPAC": "(2S)-2-amino-3-(1-methylpiperidin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 186.255, + "LOGP": 0.13020000000000004, + "TPSA": 66.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CCN(C)CC1))C(=O)O", + "INCHIKEY": "XJJWNQGYMTZXFS-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_1Mepyrrol2yl", + "FULL_NAME": "(2S)-2-amino-3-(1-methylpyrrol-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(1-Me-pyrrol-2-yl)", + "IUPAC": "(2S)-2-amino-3-(1-methylpyrrol-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 168.19599999999997, + "LOGP": -0.020500000000000018, + "TPSA": 68.25, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccn1C))C(=O)O", + "INCHIKEY": "PWGWCPIZBXOIAB-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_22diMe1_3benzodioxolyl", + "FULL_NAME": "(S)-2-amino-3-(2,2-dimethylbenzo[d][1,3]dioxol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(2,2-diMe-1,3-benzodioxolyl)", + "IUPAC": "(2S)-2-amino-3-(8,8-dimethyl-7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 237.25499999999997, + "LOGP": 1.1482999999999999, + "TPSA": 81.78, + "POPULARITY": 5.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(OC(Oc1c2)(C)C)))C(=O)O", + "INCHIKEY": "PFPPGLZXDDFWGF-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_22diMe4H1_3benzodioxinyl", + "FULL_NAME": "(S)-2-amino-3-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(2,2-diMe-4H-1,3-benzodioxinyl)", + "IUPAC": "(2S)-2-amino-3-(3,3-dimethyl-2,4-dioxabicyclo[4.4.0]deca-1(10),6,8-trien-8-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 251.28199999999995, + "LOGP": 1.2860999999999998, + "TPSA": 81.78, + "POPULARITY": 5.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(OC(OCc1c2)(C)C)))C(=O)O", + "INCHIKEY": "YJUFZZSKANPCHI-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_23dihydrobenzodioxin5yl", + "FULL_NAME": "Ala(2,3-dihydrobenzodioxin-5-yl)", + "IUPAC_CONDENSED": "Ala(2,3-dihydrobenzodioxin-5-yl)", + "IUPAC": "(2S)-2-amino-3-(2,5-dioxabicyclo[4.4.0]deca-1(6),7,9-trien-7-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 223.22799999999992, + "LOGP": 0.41219999999999984, + "TPSA": 81.78, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(cccc1(OCCOc12)))C(=O)O", + "INCHIKEY": "OPXOKRXYEIXZCJ-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_23dihydrobenzodioxin6yl", + "FULL_NAME": "(S)-2-amino-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(2,3-dihydrobenzodioxin-6-yl)", + "IUPAC": "(2S)-2-amino-3-(2,5-dioxabicyclo[4.4.0]deca-1(10),6,8-trien-8-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 223.22799999999995, + "LOGP": 0.41219999999999984, + "TPSA": 81.78, + "POPULARITY": 8.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(OCCOc1c2)))C(=O)O", + "INCHIKEY": "HPGGFMVTHJHFTK-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_23dihydrobenzofuran5yl", + "FULL_NAME": "(S)-2-amino-3-(2,3-dihydrobenzofuran-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(2,3-dihydrobenzofuran-5-yl)", + "IUPAC": "(2S)-2-amino-3-(7-oxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 207.22899999999996, + "LOGP": 0.5758999999999999, + "TPSA": 72.55, + "POPULARITY": 6.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(OCCc1c2)))C(=O)O", + "INCHIKEY": "HKGMTLHJHVAQAL-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_23dihydrobenzofuran7yl", + "FULL_NAME": "(S)-2-amino-3-(2,3-dihydrobenzofuran-7-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(2,3-dihydrobenzofuran-7-yl)", + "IUPAC": "(2S)-2-amino-3-(7-oxabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 207.22899999999996, + "LOGP": 0.5759000000000003, + "TPSA": 72.55, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccc2(CCOc12)))C(=O)O", + "INCHIKEY": "HURFZLPNHSWPAK-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_2Mebenzimidazolyl", + "FULL_NAME": "(S)-2-amino-3-(2-methyl-1H-benzo[d]imidazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(2-Me-benzimidazolyl)", + "IUPAC": "(2S)-2-amino-3-(2-methyl-1H-benzimidazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 219.24399999999997, + "LOGP": 0.8257199999999998, + "TPSA": 92.00000000000001, + "POPULARITY": 3.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1([nH]c(C)nc1c2)))C(=O)O", + "INCHIKEY": "UQPFCVPREPFMNJ-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_2Meindazolyl", + "FULL_NAME": "(S)-2-amino-3-(2-methyl-2H-indazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(2-Me-indazolyl)", + "IUPAC": "(2S)-2-amino-3-(8-methyl-7,8-diazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 219.244, + "LOGP": 0.5276999999999998, + "TPSA": 81.14, + "POPULARITY": 3.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(nn(C)cc1c2)))C(=O)O", + "INCHIKEY": "OUMVLBFOBPVUHK-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_2furyl", + "FULL_NAME": "3-(2-Furyl)-L-Alanine", + "IUPAC_CONDENSED": "Ala(2-furyl)", + "IUPAC": "(2S)-2-amino-3-(furan-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 155.15299999999996, + "LOGP": 0.23399999999999993, + "TPSA": 76.46, + "POPULARITY": 13.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccco1))C(=O)O", + "INCHIKEY": "RXZQHZDTHUUJQJ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_2oxotetrahydroquinolinyl", + "FULL_NAME": "(S)-2-amino-3-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(2-oxo-tetrahydroquinolinyl)", + "IUPAC": "(2S)-2-amino-3-(3-oxo-2-azabicyclo[4.4.0]deca-1(10),6,8-trien-8-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.25499999999994, + "LOGP": 0.5256999999999996, + "TPSA": 92.42, + "POPULARITY": 2.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(NC(=O)CCc1c2)))C(=O)O", + "INCHIKEY": "DVHWRQBRWMYQRZ-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_3OH_3oxazol2yl", + "FULL_NAME": "β-hydroxy-β-(2-oxazolyl)-L-alanine", + "IUPAC_CONDENSED": "Ala(3-OH,3-oxazol-2-yl)", + "IUPAC": "(2S)-2-amino-3-hydroxy-3-(oxazol-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 172.14, + "LOGP": -0.8801000000000001, + "TPSA": 109.58, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(O)c1(ncco1))C(=O)O", + "INCHIKEY": "AXCPHMYYGMSHQB-WUCPZUCCSA-N" + }, + { + "PQ_SYMBOL": "Ala_3OH_3quinolin3yl", + "FULL_NAME": "β-hydroxy-β-(3-quinolinyl)-L-alanine", + "IUPAC_CONDENSED": "Ala(3-OH,3-quinolin-3-yl)", + "IUPAC": "(2S)-2-amino-3-hydroxy-3-(quinolin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 232.239, + "LOGP": 0.6800999999999999, + "TPSA": 96.44000000000001, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(O)c2(cnc1(ccccc1c2)))C(=O)O", + "INCHIKEY": "WHJLFGDDPFLGLI-VUWPPUDQSA-N" + }, + { + "PQ_SYMBOL": "Ala_3R3Cl4_5dihydroisoxazol5yl", + "FULL_NAME": "(2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID", + "IUPAC_CONDENSED": "Ala(3R-3-Cl-4,5-dihydroisoxazol-5-yl)", + "IUPAC": "(2S)-2-amino-2-((5S)-3-chloro-1-oxa-2-azacyclopent-2-en-5-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 178.575, + "LOGP": -0.2605, + "TPSA": 84.91000000000001, + "POPULARITY": 9.3, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H]([C@H]1(ON=C(Cl)C1))C(=O)O", + "INCHIKEY": "QAWIHIJWNYOLBE-OKKQSCSOSA-N" + }, + { + "PQ_SYMBOL": "Ala_3Rpiperidyl", + "FULL_NAME": "Ala(3R-piperidyl)", + "IUPAC_CONDENSED": "Ala(3R-piperidyl)", + "IUPAC": "(2S)-2-amino-3-((3R)-piperidin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 172.228, + "LOGP": -0.21200000000000047, + "TPSA": 75.35, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C[C@H]1(CCCNC1))C(=O)O", + "INCHIKEY": "BKQGYYLJOJLDMS-RQJHMYQMSA-N" + }, + { + "PQ_SYMBOL": "Ala_3Spiperidyl", + "FULL_NAME": "Ala(3S-piperidyl)", + "IUPAC_CONDENSED": "Ala(3S-piperidyl)", + "IUPAC": "(2S)-2-amino-3-((3S)-piperidin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 172.228, + "LOGP": -0.21200000000000047, + "TPSA": 75.35, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C[C@@H]1(CCCNC1))C(=O)O", + "INCHIKEY": "BKQGYYLJOJLDMS-BQBZGAKWSA-N" + }, + { + "PQ_SYMBOL": "Ala_4piperidyl", + "FULL_NAME": "3-(4-Piperidinyl)-L-alanine", + "IUPAC_CONDENSED": "Ala(4-piperidyl)", + "IUPAC": "(2S)-2-amino-3-(piperidin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 172.228, + "LOGP": -0.21200000000000047, + "TPSA": 75.35, + "POPULARITY": 12.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CCNCC1))C(=O)O", + "INCHIKEY": "VVDNQYDGDFYGMM-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_7OMe2oxochromenyl", + "FULL_NAME": "(S)-2-amino-3-(7-methoxy-2-oxo-2H-chromen-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(7-OMe-2-oxochromenyl)", + "IUPAC": "(2S)-2-amino-3-(9-methoxy-3-oxo-2-oxabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 263.24899999999997, + "LOGP": 0.7560000000000002, + "TPSA": 102.76, + "POPULARITY": 5.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(cc(=O)oc1(cc(OC)ccc12)))C(=O)O", + "INCHIKEY": "IOHUIWNMQPWOAX-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_8oxotetrahydronaphthyl", + "FULL_NAME": "(S)-2-amino-3-(8-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(8-oxo-tetrahydronaphthyl)", + "IUPAC": "(2S)-2-amino-3-(10-oxobicyclo[4.4.0]deca-1,3,5-trien-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 233.26699999999997, + "LOGP": 1.1600000000000001, + "TPSA": 80.39, + "POPULARITY": 2.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(CCCC(=O)c1c2)))C(=O)O", + "INCHIKEY": "HGBFHEHWRSKRHP-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Ala_99diMefluorenyl", + "FULL_NAME": "(S)-2-amino-3-(9,9-dimethyl-9H-fluoren-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(9,9-diMe-fluorenyl)", + "IUPAC": "(2S)-2-amino-3-(8,8-dimethyltricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 281.35499999999996, + "LOGP": 2.947300000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc3(ccc2(c1(ccccc1C(C)(C)c2c3))))C(=O)O", + "INCHIKEY": "XYGQCDLPJJUHTD-INIZCTEOSA-N" + }, + { + "PQ_SYMBOL": "Ala_CF2PO3", + "FULL_NAME": "(S)-2-amino-4,4-difluoro-4-phosphonobutanoic acid", + "IUPAC_CONDENSED": "Ala(CF2PO3)", + "IUPAC": "(2S)-2-amino-4-(dihydroxyphosphoryl)-4,4-difluorobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 219.08, + "LOGP": -0.4411000000000002, + "TPSA": 120.85000000000001, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(F)(F)P(=O)(O)O)C(=O)O", + "INCHIKEY": "NIZXHJQYBQHCBB-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Ala_CF3", + "FULL_NAME": "(S)-2-amino-4,4,4-trifluoro-butyric acid", + "IUPAC_CONDENSED": "Ala(CF3)", + "IUPAC": "(2S)-2-amino-4,4,4-trifluorobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 157.091, + "LOGP": 0.3506999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 15.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(F)(F)F)C(=O)O", + "INCHIKEY": "AQPCXCOPDSEKQT-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Ala_CHF2", + "FULL_NAME": "(2S)-2-amino-4,4-difluorobutanoic acid", + "IUPAC_CONDENSED": "Ala(CHF2)", + "IUPAC": "(2S)-2-amino-4,4-difluorobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 139.101, + "LOGP": 0.0534999999999996, + "TPSA": 63.32000000000001, + "POPULARITY": 19.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(F)F)C(=O)O", + "INCHIKEY": "VIUCNIMDPZQXAD-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Ala_CN", + "FULL_NAME": "(2S)-2-amino-3-cyanopropanoic acid", + "IUPAC_CONDENSED": "Ala(CN)", + "IUPAC": "(2S)-2-amino-3-cyanopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 114.10399999999998, + "LOGP": -0.6880200000000001, + "TPSA": 87.11, + "POPULARITY": 14.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC#N)C(=O)O", + "INCHIKEY": "BXRLWGXPSRYJDZ-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Ala_CON_2Mepiperidino", + "FULL_NAME": "(2S)-2-amino-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Ala(CON(2-Me-piperidino))", + "IUPAC": "(2S)-2-amino-4-((2S)-2-methylpiperidin-1-yl)-4-oxobutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 214.265, + "LOGP": 0.18939999999999974, + "TPSA": 83.63000000000001, + "POPULARITY": 1.7, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CC(=O)N1(CCCC[C@@H]1C))C(=O)O", + "INCHIKEY": "QRGCQWGDUNCKGH-YUMQZZPRSA-N" + }, + { + "PQ_SYMBOL": "Ala_CON_2Phpyrrolidino", + "FULL_NAME": "(2S)-2-amino-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoic acid", + "IUPAC_CONDENSED": "Ala(CON(2-Ph-pyrrolidino))", + "IUPAC": "(2S)-2-amino-4-oxo-4-((2R)-2-phenylpyrrolidin-1-yl)butanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 262.309, + "LOGP": 1.1520999999999992, + "TPSA": 83.63000000000001, + "POPULARITY": 2.3, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CC(=O)N1(CCC[C@@H]1c2(ccccc2)))C(=O)O", + "INCHIKEY": "NLDYOOGTZZVPGN-NWDGAFQWSA-N" + }, + { + "PQ_SYMBOL": "Ala_Cbz", + "FULL_NAME": "(S)-2-amino-3-(3-oxo-1,3-dihydroisobenzofuran-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(Cbz)", + "IUPAC": "(2S)-2-amino-3-(9-oxo-8-oxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 221.21199999999996, + "LOGP": 0.31139999999999984, + "TPSA": 89.62, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(COC(=O)c1c2)))C(=O)O", + "INCHIKEY": "HNVCAYGATSQKNQ-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_Cl", + "FULL_NAME": "Beta-chloro-L-alanine", + "IUPAC_CONDENSED": "Ala(Cl)", + "IUPAC": "(2R)-2-amino-3-chloropropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 123.53899999999997, + "LOGP": -0.36290000000000006, + "TPSA": 63.32000000000001, + "POPULARITY": 12.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCl)C(=O)O", + "INCHIKEY": "ASBJGPTTYPEMLP-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Ala_F3", + "FULL_NAME": "3,3,3-Trifluoro-L-Alanine", + "IUPAC_CONDENSED": "Ala(F3)", + "IUPAC": "(2R)-2-amino-3,3,3-trifluoropropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 143.06400000000002, + "LOGP": -0.03939999999999988, + "TPSA": 63.32000000000001, + "POPULARITY": 6.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(F)(F)F)C(=O)O", + "INCHIKEY": "HMJQKIDUCWWIBW-PVQJCKRUSA-N" + }, + { + "PQ_SYMBOL": "Ala_I", + "FULL_NAME": "(R)-2-amino-3-iodopropanoic acid", + "IUPAC_CONDENSED": "Ala(I)", + "IUPAC": "(2R)-2-amino-3-iodopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 214.98999999999998, + "LOGP": -0.1666999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 4.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CI)C(=O)O", + "INCHIKEY": "DIZAJUVUZKMLQL-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Ala_Mediazirinyl", + "FULL_NAME": "L-Photo-leucine", + "IUPAC_CONDENSED": "Ala(Me-diazirinyl)", + "IUPAC": "(2S)-2-amino-3-(3-methyl-1,2-diazacycloprop-1-en-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 143.14600000000002, + "LOGP": -0.029600000000000348, + "TPSA": 88.04, + "POPULARITY": 5.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(C)(N=N1))C(=O)O", + "INCHIKEY": "MJRDGTVDJKACQZ-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Ala_N3", + "FULL_NAME": "3-Azido-L-Alanine", + "IUPAC_CONDENSED": "Ala(N3)", + "IUPAC": "(2S)-2-amino-3-azidopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 130.107, + "LOGP": -0.29140000000000016, + "TPSA": 112.08, + "POPULARITY": 7.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CN=[N+]=[N-])C(=O)O", + "INCHIKEY": "CIFCKCQAKQRJFC-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Ala_Ph_34diCH2NHMe", + "FULL_NAME": "(S)-2-amino-3-(isoindolin-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(Ph(3,4-diCH2NHMe))", + "IUPAC": "(2S)-2-amino-3-(8-azabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 206.24499999999998, + "LOGP": 0.24419999999999975, + "TPSA": 75.35, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(CNCc1c2)))C(=O)O", + "INCHIKEY": "OXHRSLMZUZPZFR-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_adamantyl", + "FULL_NAME": "3-(1-Adamantyl)-L-Alanine", + "IUPAC_CONDENSED": "Ala(adamantyl)", + "IUPAC": "(2S)-3-(adamantan-1-yl)-2-aminopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 223.31599999999995, + "LOGP": 2.0048, + "TPSA": 63.32000000000001, + "POPULARITY": 10.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC32(CC1(CC(CC(C1)C2)C3)))C(=O)O", + "INCHIKEY": "ZAQXSMCYFQJRCQ-ZQMDXNIRSA-N" + }, + { + "PQ_SYMBOL": "Ala_anthracen2yl", + "FULL_NAME": "3-(2-Anthryl)alanine", + "IUPAC_CONDENSED": "Ala(anthracen-2-yl)", + "IUPAC": "(2S)-2-amino-3-anthracen-2-ylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 265.31199999999995, + "LOGP": 2.947400000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc3(ccc2(cc1(ccccc1cc2c3))))C(=O)O", + "INCHIKEY": "IXSDAIHAHNXSEH-INIZCTEOSA-N" + }, + { + "PQ_SYMBOL": "Ala_anthracen9yl", + "FULL_NAME": "3-(9-anthryl)l-L-Alanine", + "IUPAC_CONDENSED": "Ala(anthracen-9-yl)", + "IUPAC": "(2S)-2-amino-3-(anthracen-9-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 265.31199999999995, + "LOGP": 2.947400000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 6.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc3(c1(ccccc1cc2(ccccc23))))C(=O)O", + "INCHIKEY": "MRVJUNXMEDRMRO-INIZCTEOSA-N" + }, + { + "PQ_SYMBOL": "Ala_azetidin3yl", + "FULL_NAME": "(2S)-2-amino-3-(azetidin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(azetidin-3-yl)", + "IUPAC": "(2S)-2-amino-3-(azetidin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 144.174, + "LOGP": -0.9921999999999997, + "TPSA": 75.35, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CNC1))C(=O)O", + "INCHIKEY": "MZFWWNYCFLLGAR-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_azulen1yl", + "FULL_NAME": "β-(1-azulenyl)-L-alanine", + "IUPAC_CONDENSED": "Ala(azulen-1-yl)", + "IUPAC": "(2S)-2-amino-3-(bicyclo[5.3.0]deca-1(10),2,4,6,8-pentaen-8-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 215.25199999999998, + "LOGP": 1.7458, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc2(cccccc12)))C(=O)O", + "INCHIKEY": "OFJOITXZODXNIG-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "Ala_benzofuran3yl", + "FULL_NAME": "(S)-2-amino-3-(benzofuran-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(benzofuran-3-yl)", + "IUPAC": "(2S)-2-amino-3-(1-benzofuran-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.21299999999997, + "LOGP": 1.3872, + "TPSA": 76.46, + "POPULARITY": 3.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(coc1(ccccc12)))C(=O)O", + "INCHIKEY": "IIQKYWMOMQWBER-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_benzothiazol2yl", + "FULL_NAME": "beta-(2-Benzothiazolyl)-L-alanine", + "IUPAC_CONDENSED": "Ala(benzothiazol-2-yl)", + "IUPAC": "(2S)-2-amino-3-(benzothiazol-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 222.26899999999998, + "LOGP": 1.2507000000000001, + "TPSA": 76.21, + "POPULARITY": 10.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(nc1(ccccc1s2)))C(=O)O", + "INCHIKEY": "DNDVHMGBCGSRIY-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_benzothiophen3yl", + "FULL_NAME": "3-(1-Benzothiophen-3-Yl)-L-Alanine", + "IUPAC_CONDENSED": "Ala(benzothiophen-3-yl)", + "IUPAC": "(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 221.281, + "LOGP": 1.8557000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 24.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(csc2(ccccc12)))C(=O)O", + "INCHIKEY": "GAUUPDQWKHTCAX-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_benzothiophen3yl_4CF3", + "FULL_NAME": "(2S)-2-amino-3-[4-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid", + "IUPAC_CONDENSED": "Ala(benzothiophen-3-yl(4-CF3))", + "IUPAC": "(2S)-2-amino-3-(4-(trifluoromethyl)-1-benzothiophen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 289.278, + "LOGP": 2.8745000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(csc2(cccc(c12)C(F)(F)F)))C(=O)O", + "INCHIKEY": "IXSGQGRCMAXHAD-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_benzothiophen3yl_4F", + "FULL_NAME": "(2S)-2-amino-3-(4-fluoro-1-benzothiophen-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(benzothiophen-3-yl(4-F))", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-1-benzothiophen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 239.271, + "LOGP": 1.9948000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(csc2(cccc(F)c12)))C(=O)O", + "INCHIKEY": "QBROWHMLXMWLQV-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_benzothiophen3yl_7CF3", + "FULL_NAME": "(2S)-2-amino-3-[7-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid", + "IUPAC_CONDENSED": "Ala(benzothiophen-3-yl(7-CF3))", + "IUPAC": "(2S)-2-amino-3-(7-(trifluoromethyl)-1-benzothiophen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 289.278, + "LOGP": 2.8745000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(csc2(c(cccc12)C(F)(F)F)))C(=O)O", + "INCHIKEY": "OYZCZHWEFNEJFS-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_benzothiophen3yl_7Cl", + "FULL_NAME": "(2S)-2-amino-3-(7-chloro-1-benzothiophen-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(benzothiophen-3-yl(7-Cl))", + "IUPAC": "(2S)-2-amino-3-(7-chloro-1-benzothiophen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 255.726, + "LOGP": 2.5091, + "TPSA": 63.32000000000001, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(csc2(c(Cl)cccc12)))C(=O)O", + "INCHIKEY": "DEZUOVYDNFUJNZ-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_benzothiophen3yl_7F", + "FULL_NAME": "N[C@@H](Cc1csc2c(F)cccc12)C(=O)O", + "IUPAC_CONDENSED": "Ala(benzothiophen-3-yl(7-F))", + "IUPAC": "(2S)-2-amino-3-(7-fluoro-1-benzothiophen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 239.271, + "LOGP": 1.9948000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(csc2(c(F)cccc12)))C(=O)O", + "INCHIKEY": "MACJBMFQXZJJHE-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_cBu", + "FULL_NAME": "Beta-cyclobutyl-L-alanine", + "IUPAC_CONDENSED": "Ala(cBu)", + "IUPAC": "(2S)-2-amino-3-cyclobutylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 16.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CCC1))C(=O)O", + "INCHIKEY": "SRGOJUDAJKUDAZ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_cBu_1Me", + "FULL_NAME": "(2S)-2-Amino-3-(1-methylcyclobutyl)propanoic acid", + "IUPAC_CONDENSED": "Ala(cBu(1-Me))", + "IUPAC": "(2S)-2-amino-3-(1-methylcyclobutyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 157.213, + "LOGP": 0.9785999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(C)(CCC1))C(=O)O", + "INCHIKEY": "BMMSEIZQWPNKMW-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_cBu_33diF", + "FULL_NAME": "(2S)-2-Amino-3-(3,3-difluorocyclobutyl)propanoic acid", + "IUPAC_CONDENSED": "Ala(cBu(3,3-diF))", + "IUPAC": "(2S)-2-amino-3-(3,3-difluorocyclobutyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 179.166, + "LOGP": 0.8337000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CC(F)(F)C1))C(=O)O", + "INCHIKEY": "CJLBLDSDKVIRFS-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_cHept", + "FULL_NAME": "(s)-2-Amino-3-cycloheptylpropanoic acid", + "IUPAC_CONDENSED": "Ala(cHept)", + "IUPAC": "(2S)-2-amino-3-cycloheptylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 185.267, + "LOGP": 1.7588, + "TPSA": 63.32000000000001, + "POPULARITY": 6.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CCCCCC1))C(=O)O", + "INCHIKEY": "WJKZEQGDVZCGPZ-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_cOct", + "FULL_NAME": "(S)-2-amino-3-cyclooctylpropanoic acid", + "IUPAC_CONDENSED": "Ala(cOct)", + "IUPAC": "(2S)-2-amino-3-cyclooctylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 199.29399999999998, + "LOGP": 2.1489, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CCCCCCC1))C(=O)O", + "INCHIKEY": "PSYRORCNCYQOIA-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_cPent", + "FULL_NAME": "3-Cyclopentane-L-Alanine", + "IUPAC_CONDENSED": "Ala(cPent)", + "IUPAC": "(2S)-2-amino-3-cyclopentylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 157.21300000000002, + "LOGP": 0.9785999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 23.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CCCC1))C(=O)O", + "INCHIKEY": "KDYAKYRBGLKMAK-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_cPent_1Me", + "FULL_NAME": "(2S)-2-Amino-3-(1-methylcyclopentyl)propanoic acid", + "IUPAC_CONDENSED": "Ala(cPent(1-Me))", + "IUPAC": "(2S)-2-amino-3-(1-methylcyclopentyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(C)(CCCC1))C(=O)O", + "INCHIKEY": "WJVOMMOLIJHWRY-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_cPr", + "FULL_NAME": "3-Cyclopropyl-L-Alanine", + "IUPAC_CONDENSED": "Ala(cPr)", + "IUPAC": "(2S)-2-amino-3-cyclopropylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 17.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CC1))C(=O)O", + "INCHIKEY": "XGUXJMWPVJQIHI-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_cPr_1Me", + "FULL_NAME": "(S)-alpha-Amino-1-methylcyclopropanepropanoic Acid", + "IUPAC_CONDENSED": "Ala(cPr(1-Me))", + "IUPAC": "(2S)-2-amino-3-(1-methylcyclopropyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(C)(CC1))C(=O)O", + "INCHIKEY": "GXUBADBLASILKZ-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_cPr_1Ph", + "FULL_NAME": "(S)-alpha-Amino-1-phenylcyclopropanepropanoic Acid", + "IUPAC_CONDENSED": "Ala(cPr(1-Ph))", + "IUPAC": "(2S)-2-amino-3-(1-phenylcyclopropyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.257, + "LOGP": 1.5202000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CC1)c2(ccccc2))C(=O)O", + "INCHIKEY": "QHROGQIDQKELKG-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_cyclohex1en1yl", + "FULL_NAME": "(S)-2-amino-3-(cyclohex-1-en-1-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(cyclohex-1-en-1-yl)", + "IUPAC": "(2S)-2-amino-3-(cyclohexen-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 169.224, + "LOGP": 1.2888, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(=CCCCC1))C(=O)O", + "INCHIKEY": "HENPBTOHCYVWAU-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_cyclopent3en1yl", + "FULL_NAME": "(2S)-2-amino-3-(cyclopent-3-en-1-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(cyclopent-3-en-1-yl)", + "IUPAC": "(2S)-2-amino-3-cyclopent-3-en-1-ylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 155.197, + "LOGP": 0.7545999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CC=CC1))C(=O)O", + "INCHIKEY": "NHDUNASATKNJPU-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_fluoren2yl", + "FULL_NAME": "(2S)-2-amino-3-(9H-fluoren-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(fluoren-2-yl)", + "IUPAC": "(2S)-2-amino-3-(tricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-11-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 253.30099999999996, + "LOGP": 2.2122, + "TPSA": 63.32000000000001, + "POPULARITY": 2.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc2(c(c1)Cc3(ccccc23))))C(=O)O", + "INCHIKEY": "GLWFDTWIDROQIY-HNNXBMFYSA-N" + }, + { + "PQ_SYMBOL": "Ala_guanidino", + "FULL_NAME": "3-Carbamimidamido-L-Alanine", + "IUPAC_CONDENSED": "Ala(guanidino)", + "IUPAC": "(2S)-2-amino-3-(((amino)(imino)methyl)amino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 146.15, + "LOGP": -2.1186299999999996, + "TPSA": 125.22000000000001, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CNC(=N)N)C(=O)O", + "INCHIKEY": "XNBJHKABANTVCP-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Ala_indan2yl", + "FULL_NAME": "(S)-2-amino-3-(2,3-dihydro-1H-inden-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(indan-2-yl)", + "IUPAC": "(2S)-2-amino-3-(indan-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 205.25699999999998, + "LOGP": 1.2034, + "TPSA": 63.32000000000001, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC2(Cc1(ccccc1C2)))C(=O)O", + "INCHIKEY": "SJDOJKYZOIOVSC-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Ala_indan4yl", + "FULL_NAME": "(2S)-2-Amino-3-(2,3-dihydro-1H-inden-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(indan-4-yl)", + "IUPAC": "(2S)-2-amino-3-(bicyclo[4.3.0]nona-1(6),2,4-trien-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.25699999999995, + "LOGP": 1.1297000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(cccc1(CCCc12)))C(=O)O", + "INCHIKEY": "NNPQNWYOZJCUBM-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Ala_indan5yl", + "FULL_NAME": "(2S)-2-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(indan-5-yl)", + "IUPAC": "(2S)-2-amino-3-(indan-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.25699999999998, + "LOGP": 1.1297000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 5.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(CCCc1c2)))C(=O)O", + "INCHIKEY": "BATKNSRXBJINMN-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Ala_indazol1yl", + "FULL_NAME": "β-(1-indazolyl)-L-alanine", + "IUPAC_CONDENSED": "Ala(indazol-1-yl)", + "IUPAC": "(2S)-2-amino-3-(1H-indazol-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.21699999999998, + "LOGP": 0.44819999999999943, + "TPSA": 81.14, + "POPULARITY": 4.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cn1(ncc2(ccccc12)))C(=O)O", + "INCHIKEY": "VXGGDWZWROEXQG-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_indazol1yl_4CN", + "FULL_NAME": "β-(4-cyanoindazol-1-yl)-L-alanine", + "IUPAC_CONDENSED": "Ala(indazol-1-yl(4-CN))", + "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)-1H-indazol-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 230.22699999999998, + "LOGP": 0.3198799999999992, + "TPSA": 104.92999999999999, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cn2(ncc1(c(C#N)cccc12)))C(=O)O", + "INCHIKEY": "MYUJWAAKEQOSMB-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_indazol3yl", + "FULL_NAME": "Tryptazan, (S)-", + "IUPAC_CONDENSED": "Ala(indazol-3-yl)", + "IUPAC": "(2S)-2-amino-3-(7,8-diazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-9-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.21699999999998, + "LOGP": 0.5172999999999994, + "TPSA": 92.00000000000001, + "POPULARITY": 5.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1([nH]nc2(ccccc12)))C(=O)O", + "INCHIKEY": "IFEKQNAXDMZERW-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_indol4yl", + "FULL_NAME": "(2S)-2-amino-3-(1H-indol-4-yl)propanoic Acid", + "IUPAC_CONDENSED": "Ala(indol-4-yl)", + "IUPAC": "(2S)-2-amino-3-(1H-indol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 204.22899999999998, + "LOGP": 1.1223, + "TPSA": 79.11, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccc2([nH]ccc12)))C(=O)O", + "INCHIKEY": "DSEIRMIVNPCUSR-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Ala_isoxazol4yl_35diMe", + "FULL_NAME": "(S)-2-amino-3-(3,5-dimethylisoxazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(isoxazol-4-yl(3,5-diMe))", + "IUPAC": "(2S)-2-amino-3-(3,5-dimethylisoxazol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 184.195, + "LOGP": 0.24584, + "TPSA": 89.35000000000001, + "POPULARITY": 4.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(c(C)noc1C))C(=O)O", + "INCHIKEY": "JZUQZSLJKNNWNX-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_morpholino", + "FULL_NAME": "(S)-2-Amino-3-morpholinopropanoic acid", + "IUPAC_CONDENSED": "Ala(morpholino)", + "IUPAC": "(2S)-2-amino-3-(morpholin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 174.2, + "LOGP": -1.269499999999999, + "TPSA": 75.78999999999999, + "POPULARITY": 4.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CN1(CCOCC1))C(=O)O", + "INCHIKEY": "XQBWWSOQRZVLPX-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_oxazol5yl", + "FULL_NAME": "(2S)-2-amino-3-(1,3-oxazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(oxazol-5-yl)", + "IUPAC": "(2S)-2-amino-3-(1,3-oxazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 156.141, + "LOGP": -0.3710000000000003, + "TPSA": 89.35000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnco1))C(=O)O", + "INCHIKEY": "DVEYJRBAOVZMSG-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_oxolan2yl", + "FULL_NAME": "(2S)-2-amino-3-(oxolan-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(oxolan-2-yl)", + "IUPAC": "(2S)-2-amino-3-(oxolan-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.03260000000000046, + "TPSA": 72.55, + "POPULARITY": 6.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(OCCC1))C(=O)O", + "INCHIKEY": "IMSUDXBVOIOXLR-GDVGLLTNSA-N" + }, + { + "PQ_SYMBOL": "Ala_phthalimido", + "FULL_NAME": "(2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(phthalimido)", + "IUPAC": "(2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 234.21099999999996, + "LOGP": -0.3055000000000006, + "TPSA": 100.7, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CN2(C(=O)c1(ccccc1C2=O)))C(=O)O", + "INCHIKEY": "GRWSIPLDLOAQDV-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_phthalimido_5NMe2", + "FULL_NAME": "3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL]-L-ALANINE", + "IUPAC_CONDENSED": "Ala(phthalimido(5-NMe2))", + "IUPAC": "(2S)-2-amino-3-(3-(dimethylamino)-7,9-dioxo-8-azabicyclo[4.3.0]nona-1,3,5-trien-8-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 277.28, + "LOGP": -0.2395000000000001, + "TPSA": 103.94000000000001, + "POPULARITY": 6.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CN2(C(=O)c1(ccc(cc1C2=O)N(C)C)))C(=O)O", + "INCHIKEY": "NLRIIORQBUXJMD-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_piperazin1yl", + "FULL_NAME": "3-piperazino-L-alanine", + "IUPAC_CONDENSED": "Ala(piperazin-1-yl)", + "IUPAC": "(2S)-2-amino-3-(piperazin-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 173.21599999999998, + "LOGP": -1.696499999999998, + "TPSA": 78.59, + "POPULARITY": 7.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CN1(CCNCC1))C(=O)O", + "INCHIKEY": "GCKHCMMDWJZKBQ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazin2yl", + "FULL_NAME": "(2S)-2-amino-3-pyrazin-2-ylpropanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazin-2-yl)", + "IUPAC": "(2S)-2-amino-3-(pyrazin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 167.16799999999998, + "LOGP": -0.569, + "TPSA": 89.10000000000001, + "POPULARITY": 8.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnccn1))C(=O)O", + "INCHIKEY": "JNNCNURVELPUNP-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazin2yl_5Cl", + "FULL_NAME": "(S)-2-amino-3-(5-chloropyrazin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazin-2-yl(5-Cl))", + "IUPAC": "(2S)-2-amino-3-(5-chloropyrazin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.613, + "LOGP": 0.0844000000000002, + "TPSA": 89.10000000000001, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(Cl)cn1))C(=O)O", + "INCHIKEY": "BRNQCNIJEIMUBT-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazin2yl_6Cl", + "FULL_NAME": "(S)-2-amino-3-(6-chloropyrazin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazin-2-yl(6-Cl))", + "IUPAC": "(2S)-2-amino-3-(6-chloropyrazin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.613, + "LOGP": 0.08439999999999975, + "TPSA": 89.10000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cncc(Cl)n1))C(=O)O", + "INCHIKEY": "GRPSHIWZHGCARM-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol1yl", + "FULL_NAME": "3-(1-Pyrazolyl)-L-Alanine", + "IUPAC_CONDENSED": "Ala(pyrazol-1-yl)", + "IUPAC": "(2S)-2-amino-3-(1H-pyrazol-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 155.15699999999998, + "LOGP": -0.7050000000000005, + "TPSA": 81.14, + "POPULARITY": 8.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cn1(cccn1))C(=O)O", + "INCHIKEY": "PIGOPELHGLPKLL-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol3yl", + "FULL_NAME": "(2S)-2-amino-3-(1H-pyrazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-3-yl)", + "IUPAC": "(2S)-2-amino-3-(1H-pyrazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 155.15699999999998, + "LOGP": -0.6359000000000001, + "TPSA": 92.0, + "POPULARITY": 8.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccn[nH]1))C(=O)O", + "INCHIKEY": "VOWKMMDXKYIBPG-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol3yl_1Me", + "FULL_NAME": "(S)-2-amino-3-(1-methyl-1H-pyrazol-3-yl)propanoic acid hydrochloride", + "IUPAC_CONDENSED": "Ala(pyrazol-3-yl(1-Me))", + "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-pyrazol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 169.184, + "LOGP": -0.6255000000000002, + "TPSA": 81.14, + "POPULARITY": 5.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccn(C)n1))C(=O)O", + "INCHIKEY": "ANKMBGGGKCTTGK-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol3yl_5Me", + "FULL_NAME": "(S)-2-amino-3-(5-methyl-1H-pyrazol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-3-yl(5-Me))", + "IUPAC": "(2S)-2-amino-3-(5-methyl-1H-pyrazol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 169.184, + "LOGP": -0.32748000000000027, + "TPSA": 92.00000000000001, + "POPULARITY": 3.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cc(C)[nH]n1))C(=O)O", + "INCHIKEY": "QPSXLWSNJRSDBV-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol3yl_5tBu", + "FULL_NAME": "(S)-2-amino-3-(5-(tert-butyl)-1H-pyrazol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-3-yl(5-tBu))", + "IUPAC": "(2S)-2-amino-3-(5-(tert-butyl)-1H-pyrazol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 211.265, + "LOGP": 0.6615999999999993, + "TPSA": 92.00000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cc([nH]n1)C(C)(C)C))C(=O)O", + "INCHIKEY": "BKWNHQDGCGAXBB-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol4yl", + "FULL_NAME": "(2S)-2-amino-3-(1H-pyrazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-4-yl)", + "IUPAC": "(2S)-2-amino-3-(1H-pyrazol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 155.15699999999998, + "LOGP": -0.6359000000000001, + "TPSA": 92.0, + "POPULARITY": 8.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cn[nH]c1))C(=O)O", + "INCHIKEY": "CRANRHDFXPQPHR-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol4yl_1CHF2", + "FULL_NAME": "(S)-2-amino-3-(1-(difluoromethyl)-1H-pyrazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-CHF2))", + "IUPAC": "(2S)-2-amino-3-(1-(difluoromethyl)-1H-pyrazol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.16399999999996, + "LOGP": 0.23259999999999964, + "TPSA": 81.14, + "POPULARITY": 3.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnn(c1)C(F)F))C(=O)O", + "INCHIKEY": "KHWMCCVACUKXCE-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol4yl_1Me", + "FULL_NAME": "(S)-2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-Me))", + "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 169.184, + "LOGP": -0.6255000000000002, + "TPSA": 81.14, + "POPULARITY": 7.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnn(C)c1))C(=O)O", + "INCHIKEY": "UXJDTZCOFCDIIW-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol4yl_1Me_3CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-1-methyl-1H-pyrazole-3-carboxylic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-Me,3-CO2H))", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-1-methyl-1H-pyrazole-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 213.19299999999998, + "LOGP": -0.9272999999999998, + "TPSA": 118.44000000000001, + "POPULARITY": 3.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cn(C)nc1C(=O)O))C(=O)O", + "INCHIKEY": "OMHCYFAAVDIPTC-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol4yl_1Me_5CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-1-methyl-1H-pyrazole-5-carboxylic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-Me,5-CO2H))", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-1-methyl-1H-pyrazole-5-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 213.19299999999998, + "LOGP": -0.9272999999999998, + "TPSA": 118.44000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnn(C)c1C(=O)O))C(=O)O", + "INCHIKEY": "SICBZKXWCUKBDH-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazol4yl_1Me_5NH2", + "FULL_NAME": "(S)-2-amino-3-(5-amino-1-methyl-1H-pyrazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-Me,5-NH2))", + "IUPAC": "(2S)-2-amino-3-(5-amino-1-methyl-1H-pyrazol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 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"(S)-2-amino-3-(1-methyl-1H-pyrazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazol-5-yl(1-Me))", + "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-pyrazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 169.184, + "LOGP": -0.6255000000000002, + "TPSA": 81.14, + "POPULARITY": 3.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccnn1C))C(=O)O", + "INCHIKEY": "HUGPTUGINQUZCX-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrazolo1_5apyridin3yl", + "FULL_NAME": "(S)-2-amino-3-(pyrazolo[1,5-a]pyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrazolo[1,5-a]pyridin-3-yl)", + "IUPAC": "(2S)-2-amino-3-(1,9-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-7-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.21699999999998, + "LOGP": 0.28869999999999946, + "TPSA": 80.61999999999999, + "POPULARITY": 2.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(cnn1(ccccc12)))C(=O)O", + "INCHIKEY": 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"N[C@@H](Cc1(ccc(Br)cn1))C(=O)O", + "INCHIKEY": "KGYVEAZKKOLWLQ-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid2yl_5F", + "FULL_NAME": "(S)-2-amino-3-(5-fluoropyridin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-2-yl(5-F))", + "IUPAC": "(2S)-2-amino-3-(5-fluoropyridin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 184.16999999999996, + "LOGP": 0.17509999999999998, + "TPSA": 76.21, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(F)cn1))C(=O)O", + "INCHIKEY": "YZUVKRZLMIRVEE-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid2yl_5Me", + "FULL_NAME": "(S)-2-amino-3-(5-methylpyridin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-2-yl(5-Me))", + "IUPAC": "(2S)-2-amino-3-(5-methylpyridin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 180.20699999999997, + "LOGP": 0.3444200000000001, + "TPSA": 76.21, + "POPULARITY": 3.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(C)cn1))C(=O)O", + "INCHIKEY": "KGYQCBBDLIEYEA-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid2yl_6Me", + "FULL_NAME": "(S)-2-amino-3-(6-methylpyridin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-2-yl(6-Me))", + "IUPAC": "(2S)-2-amino-3-(6-methylpyridin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 180.20699999999997, + "LOGP": 0.3444200000000001, + "TPSA": 76.21, + "POPULARITY": 4.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccc(C)n1))C(=O)O", + "INCHIKEY": "QNUVTERAUDHHKC-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid2yl_6OMe", + "FULL_NAME": "(S)-2-amino-3-(6-methoxypyridin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-2-yl(6-OMe))", + "IUPAC": "(2S)-2-amino-3-(6-methoxypyridin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 196.20599999999996, + "LOGP": 0.044599999999999695, + "TPSA": 85.44000000000001, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccc(OC)n1))C(=O)O", + "INCHIKEY": "PMLQHGHTTVPZNG-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid3yl_2Cl", + "FULL_NAME": "(S)-2-amino-3-(2-chloropyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-3-yl(2-Cl))", + "IUPAC": "(2S)-2-amino-3-(2-chloropyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 200.62499999999997, + "LOGP": 0.6894, + "TPSA": 76.21, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccnc1Cl))C(=O)O", + "INCHIKEY": "AUQSTZZDULUDDX-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid3yl_2F", + "FULL_NAME": "(S)-2-amino-3-(2-fluoropyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-3-yl(2-F))", + "IUPAC": "(2S)-2-amino-3-(2-fluoropyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 184.16999999999996, + "LOGP": 0.17509999999999998, + "TPSA": 76.21, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + 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"TRUE", + "SMILES": "N[C@@H](Cc1(cccnc1OC))C(=O)O", + "INCHIKEY": "ULITZCFOLFYDQG-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid3yl_4OMe", + "FULL_NAME": "(S)-2-amino-3-(4-methoxypyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-3-yl(4-OMe))", + "IUPAC": "(2S)-2-amino-3-(4-methoxypyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 196.20599999999996, + "LOGP": 0.044599999999999695, + "TPSA": 85.44000000000001, + "POPULARITY": 2.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnccc1OC))C(=O)O", + "INCHIKEY": "SAAHEFJIUZRTJT-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid3yl_5OMe", + "FULL_NAME": "(S)-2-amino-3-(5-methoxypyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-3-yl(5-OMe))", + "IUPAC": "(2S)-2-amino-3-(5-methoxypyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 196.206, + "LOGP": 0.044599999999999695, + "TPSA": 85.44000000000001, + "POPULARITY": 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"SMILES": "N[C@@H](Cc1(ccc(C)nc1))C(=O)O", + "INCHIKEY": "GDSXXYKEDGEVSD-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid3yl_6OMe", + "FULL_NAME": "(S)-2-amino-3-(6-methoxypyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-3-yl(6-OMe))", + "IUPAC": "(2S)-2-amino-3-(6-methoxypyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 196.20599999999996, + "LOGP": 0.044599999999999695, + "TPSA": 85.44000000000001, + "POPULARITY": 5.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(OC)nc1))C(=O)O", + "INCHIKEY": "VJKOXBUJHKCZEC-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid4yl_2Cl", + "FULL_NAME": "(S)-2-amino-3-(2-chloropyridin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-4-yl(2-Cl))", + "IUPAC": "(2S)-2-amino-3-(2-chloropyridin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 200.625, + "LOGP": 0.6894, + "TPSA": 76.21, + "POPULARITY": 4.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccnc(Cl)c1))C(=O)O", + "INCHIKEY": "LHQLWGWKBFFKJA-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrid4yl_3Br", + "FULL_NAME": "(2S)-2-Amino-3-(3-bromopyridin-4-YL)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrid-4-yl(3-Br))", + "IUPAC": "(2S)-2-amino-3-(3-bromopyridin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 245.07599999999996, + "LOGP": 0.7985, + "TPSA": 76.21, + "POPULARITY": 2.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccncc1Br))C(=O)O", + "INCHIKEY": "VGVPQWNGYUSCES-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyridazin3yl", + "FULL_NAME": "(S)-2-Amino-3-(pyridazin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyridazin-3-yl)", + "IUPAC": "(2S)-2-amino-3-(pyridazin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 167.16799999999998, + "LOGP": -0.569, + "TPSA": 89.10000000000001, + "POPULARITY": 3.6, + "PROTECTED": "TRUE", + "SMILES": 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"PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(C)nn1))C(=O)O", + "INCHIKEY": "GFVRFYYOWLCGEZ-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyridazin4yl", + "FULL_NAME": "β-(pyridazin-4-yl)-L-alanine", + "IUPAC_CONDENSED": "Ala(pyridazin-4-yl)", + "IUPAC": "(2S)-2-amino-3-(pyridazin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 167.16799999999998, + "LOGP": -0.5690000000000004, + "TPSA": 89.10000000000001, + "POPULARITY": 3.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccnnc1))C(=O)O", + "INCHIKEY": "IOIQFYKCCUDSQT-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrimid2yl", + "FULL_NAME": "(2S)-2-amino-3-(pyrimidin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrimid-2-yl)", + "IUPAC": "(2S)-2-amino-3-(pyrimidin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 167.16799999999998, + "LOGP": -0.5690000000000004, + "TPSA": 89.10000000000001, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + 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"PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ncc(cn1)C(F)(F)F))C(=O)O", + "INCHIKEY": "AYVJTVGTIXPXRW-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrimid4yl", + "FULL_NAME": "(s)-2-Amino-3-(pyrimidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrimid-4-yl)", + "IUPAC": "(2S)-2-amino-3-(pyrimidin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 167.16799999999998, + "LOGP": -0.569, + "TPSA": 89.10000000000001, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccncn1))C(=O)O", + "INCHIKEY": "VPAWHCGYWCVBBF-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrimid4yl_2SMe", + "FULL_NAME": "(S)-2-amino-3-(2-(methylthio)pyrimidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrimid-4-yl(2-SMe))", + "IUPAC": "(2S)-2-amino-3-(2-(methylsulfanyl)pyrimidin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 213.26199999999997, + "LOGP": 0.15289999999999976, + "TPSA": 89.10000000000001, + 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89.10000000000001, + "POPULARITY": 5.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cncnc1))C(=O)O", + "INCHIKEY": "UFURPNJIXOBVRS-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrimid5yl_24diOMe", + "FULL_NAME": "(S)-2-amino-3-(2,4-dimethoxypyrimidin-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrimid-5-yl(2,4-diOMe))", + "IUPAC": "(2S)-2-amino-3-(2,4-dimethoxypyrimidin-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 227.21999999999997, + "LOGP": -0.5518000000000001, + "TPSA": 107.56000000000002, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(OC)nc1OC))C(=O)O", + "INCHIKEY": "JYTTUNITGWYPBZ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrimid5yl_2Cl", + "FULL_NAME": "(S)-2-amino-3-(2-chloropyrimidin-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrimid-5-yl(2-Cl))", + "IUPAC": "(2S)-2-amino-3-(2-chloropyrimidin-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.613, + "LOGP": 0.0844000000000002, + "TPSA": 89.10000000000001, + "POPULARITY": 2.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(Cl)nc1))C(=O)O", + "INCHIKEY": "XUMJZQKSRIHVPX-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrimid5yl_2NH2", + "FULL_NAME": "(S)-2-amino-3-(2-aminopyrimidin-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrimid-5-yl(2-NH2))", + "IUPAC": "(2S)-2-amino-3-(2-aminopyrimidin-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 182.18300000000002, + "LOGP": -0.9867999999999995, + "TPSA": 115.11999999999999, + "POPULARITY": 3.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc(N)nc1))C(=O)O", + "INCHIKEY": "FTJNUKPPWFTTBK-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_pyrimid5yl_2OMe", + "FULL_NAME": "(S)-2-amino-3-(2-methoxypyrimidin-5-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(pyrimid-5-yl(2-OMe))", + "IUPAC": "(2S)-2-amino-3-(2-methoxypyrimidin-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", 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-0.9792999999999998, + "TPSA": 83.63, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CN1(CCCC1=O))C(=O)O", + "INCHIKEY": "XRBTZHZASNOAJX-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_quinolin2yl", + "FULL_NAME": "3-(2-Quinolyl)-L-Alanine", + "IUPAC_CONDENSED": "Ala(quinolin-2-yl)", + "IUPAC": "(2S)-2-amino-3-(2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 216.23999999999998, + "LOGP": 1.1892, + "TPSA": 76.21, + "POPULARITY": 7.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(ccccc1n2)))C(=O)O", + "INCHIKEY": "CRSSRGSNAKKNNI-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_quinolin3yl", + "FULL_NAME": "3-(3-quinolyl)-L-Alanine", + "IUPAC_CONDENSED": "Ala(quinolin-3-yl)", + "IUPAC": "(2S)-2-amino-3-(2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 216.23999999999998, + "LOGP": 1.1892000000000003, 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"PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cc(C)nc2(ccccc12)))C(=O)O", + "INCHIKEY": "BMRTYMNERRJGFE-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Ala_quinolin6yl", + "FULL_NAME": "(S)-2-Amino-3-(quinolin-6-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(quinolin-6-yl)", + "IUPAC": "(2S)-2-amino-3-(quinolin-6-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 216.23999999999998, + "LOGP": 1.1892, + "TPSA": 76.21, + "POPULARITY": 5.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(ncccc1c2)))C(=O)O", + "INCHIKEY": "GVUXWMQJDJQMLK-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_quinolin6yl_2Me", + "FULL_NAME": "(S)-2-amino-3-(2-methylquinolin-6-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(quinolin-6-yl(2-Me))", + "IUPAC": "(2S)-2-amino-3-(2-methylquinolin-6-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 230.267, + "LOGP": 1.4976200000000002, + "TPSA": 76.21, + "POPULARITY": 5.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(nc(C)ccc1c2)))C(=O)O", + "INCHIKEY": "VTHJEFJVDSNDCV-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Ala_quinolin8yl", + "FULL_NAME": "(S)-2-amino-3-(quinolin-8-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(quinolin-8-yl)", + "IUPAC": "(2S)-2-amino-3-(2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-10-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 216.23999999999998, + "LOGP": 1.1892, + "TPSA": 76.21, + "POPULARITY": 6.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(cccc1(cccnc12)))C(=O)O", + "INCHIKEY": "IMFYLYWEXLUDKO-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_quinolin8yl_5Br", + "FULL_NAME": "(2S)-2-amino-3-(5-bromoquinolin-8-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(quinolin-8-yl(5-Br))", + "IUPAC": "(2S)-2-amino-3-(7-bromo-2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-10-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 295.136, + "LOGP": 1.9517000000000002, + "TPSA": 76.21, + 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"INCHIKEY": "JSHHRIISICNOLM-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_tetrahydroquinolinyl", + "FULL_NAME": "(S)-2-amino-3-(3,4-dihydroquinolin-1(2H)-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(tetrahydroquinolinyl)", + "IUPAC": "(2S)-2-amino-3-(2-azabicyclo[4.4.0]deca-1(10),6,8-trien-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 220.272, + "LOGP": 0.8510999999999995, + "TPSA": 66.56, + "POPULARITY": 5.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CN2(CCCc1(ccccc12)))C(=O)O", + "INCHIKEY": "PDGLZBZYTYRBBE-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Ala_tetrazol5yl", + "FULL_NAME": "3-tetrazol-5-yl-L-alanine", + "IUPAC_CONDENSED": "Ala(tetrazol-5-yl)", + "IUPAC": "(2S)-2-amino-3-(1H-tetrazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 157.133, + "LOGP": -1.8459000000000003, + "TPSA": 117.77999999999999, + "POPULARITY": 6.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(nnn[nH]1))C(=O)O", + "INCHIKEY": "UHDMAEPGMOIEHH-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Ala_thiazol2yl", + "FULL_NAME": "β-(thiazol-2-yl)-L-alanine", + "IUPAC_CONDENSED": "Ala(thiazol-2-yl)", + "IUPAC": "(2S)-2-amino-3-(thiazol-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 172.20899999999997, + "LOGP": 0.09749999999999986, + "TPSA": 76.21, + "POPULARITY": 9.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(nccs1))C(=O)O", + "INCHIKEY": "PXFXXRSFSGRBRT-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Ala_thiazol5yl", + "FULL_NAME": "Thiazole-histidine", + "IUPAC_CONDENSED": "Ala(thiazol-5-yl)", + "IUPAC": "(2S)-2-amino-3-(thiazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 172.20899999999997, + "LOGP": 0.09749999999999986, + "TPSA": 76.21, + "POPULARITY": 8.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cncs1))C(=O)O", + "INCHIKEY": "XEGDVXZYFYKJJR-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_thien2yl_3Br", + "FULL_NAME": "(2S)-2-amino-3-(3-bromothiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(thien-2-yl(3-Br))", + "IUPAC": "(2S)-2-amino-3-(3-bromothiophen-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 250.11699999999996, + "LOGP": 1.465, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(sccc1Br))C(=O)O", + "INCHIKEY": "LROMXNHLKPFYBJ-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_thien2yl_3Cl", + "FULL_NAME": "(2S)-2-amino-3-(3-chlorothiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(thien-2-yl(3-Cl))", + "IUPAC": "(2S)-2-amino-3-(3-chlorothiophen-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.66599999999997, + "LOGP": 1.3559, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(sccc1Cl))C(=O)O", + "INCHIKEY": "XQEDKUDVLNCBIW-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_thien2yl_5Br", + "FULL_NAME": "3-(5-bromothiophen-2-yl)-L-alanine", + "IUPAC_CONDENSED": "Ala(thien-2-yl(5-Br))", + "IUPAC": "(2S)-2-amino-3-(5-bromothiophen-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 250.11699999999996, + "LOGP": 1.465, + "TPSA": 63.32000000000001, + "POPULARITY": 11.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(Br)s1))C(=O)O", + "INCHIKEY": "LKORPMMOJAJYLC-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_thien2yl_5Cl", + "FULL_NAME": "3-(5-Chlorothien-2-yl)-L-Alanine", + "IUPAC_CONDENSED": "Ala(thien-2-yl(5-Cl))", + "IUPAC": "(2S)-2-amino-3-(5-chlorothiophen-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.666, + "LOGP": 1.3559, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(Cl)s1))C(=O)O", + "INCHIKEY": "KBRYNRGWSFULRU-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_thien2yl_5Me", + "FULL_NAME": "(S)-2-amino-3-(5-methylthiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(thien-2-yl(5-Me))", + "IUPAC": "(2S)-2-amino-3-(5-methylthiophen-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 185.24799999999996, + "LOGP": 1.01092, + "TPSA": 63.32000000000001, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(C)s1))C(=O)O", + "INCHIKEY": "KNSCRQAEJYEVMU-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_thien3yl_5Br", + "FULL_NAME": "(2S)-2-amino-3-(5-bromothiophen-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Ala(thien-3-yl(5-Br))", + "IUPAC": "(2S)-2-amino-3-(5-bromothiophen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 250.117, + "LOGP": 1.4650000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(csc(Br)c1))C(=O)O", + "INCHIKEY": "AIKYXJKPTHOFIR-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Ala_triazol1yl", + "FULL_NAME": "3-(1H-1,2,3-triazol-1-yl)-L-alanine", + "IUPAC_CONDENSED": "Ala(triazol-1-yl)", + "IUPAC": "(2S)-2-amino-3-(1H-1,2,3-triazol-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 156.14499999999998, + "LOGP": -1.3100000000000005, + "TPSA": 94.03000000000002, + "POPULARITY": 8.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cn1(ccnn1))C(=O)O", + "INCHIKEY": "WSEIPIFXCRDQNL-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Ala_triazolopyridinyl", + "FULL_NAME": "(S)-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Ala(triazolopyridinyl)", + "IUPAC": "(2S)-2-amino-3-(1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 206.20499999999998, + "LOGP": -0.3163000000000003, + "TPSA": 93.51, + "POPULARITY": 2.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(ncnn1c2)))C(=O)O", + "INCHIKEY": "BOPYRCRTQDXTKX-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Ala_uracil1yl", + "FULL_NAME": "alpha-amino-2,4-dioxopyrimidinepropanoic acid", + "IUPAC_CONDENSED": "Ala(uracil-1-yl)", + "IUPAC": "(2S)-2-amino-3-(2,4-dioxo-1,3-diazacyclohex-5-en-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 199.16599999999997, + "LOGP": -2.0515, + "TPSA": 118.17999999999999, + "POPULARITY": 8.8, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](Cn1(ccc(=O)[nH]c1=O))C(=O)O", + "INCHIKEY": "FACUYWPMDKTVFU-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "AlatBu-OMe", + "FULL_NAME": "methyl (2S)-2-amino-4,4-dimethylpentanoate", + "IUPAC_CONDENSED": "Ala(tBu)-OMe", + "IUPAC": "methyl (2S)-2-amino-4,4-dimethylpentanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 159.22899999999998, + "LOGP": 0.9228999999999996, + "TPSA": 52.32000000000001, + "POPULARITY": 9.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OC)CC(C)(C)C", + "INCHIKEY": "AHLUWXPHJXOHIQ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Am", + "FULL_NAME": "Amine", + "IUPAC_CONDENSED": "Amide", + "IUPAC": "azane", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 17.031, + "LOGP": 0.16199999999999998, + "TPSA": 35.0, + "POPULARITY": 26.9, + "PROTECTED": "FALSE", + "SMILES": "N", + "INCHIKEY": "QGZKDVFQNNGYKY-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Aoda", + "FULL_NAME": "(2S)-2-amino-8-oxodecanoic acid", + "IUPAC_CONDENSED": "Aoda", + "IUPAC": "(2S)-2-amino-8-oxodecanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 201.266, + "LOGP": 1.3278999999999996, + "TPSA": 80.39, + "POPULARITY": 14.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CCCCCC(=O)CC)C(=O)O", + "INCHIKEY": "OUGZJFOMQFQKAD-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Apm", + "FULL_NAME": "L-Aminopimelic acid, 6-carboxy-L-norleucine", + "IUPAC_CONDENSED": "Apm", + "IUPAC": "(2S)-2-aminoheptanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 175.184, + "LOGP": 0.04329999999999956, + "TPSA": 100.62000000000002, + "POPULARITY": 13.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCC(=O)O)C(=O)O", + "INCHIKEY": "JUQLUIFNNFIIKC-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Apm_CO2H", + "FULL_NAME": "Apm(CO2H)", + "IUPAC_CONDENSED": "Apm(CO2H)", + "IUPAC": "(2S)-2-amino-6-carboxyheptanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 219.19299999999998, + "LOGP": -0.6459999999999999, + "TPSA": 137.92000000000002, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCC(C(=O)O)C(=O)O)C(=O)O", + "INCHIKEY": "ZEEURUSKXZCCBN-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Apm_NH2", + "FULL_NAME": "(2S)-2,7-diamino-7-oxoheptanoic acid", + "IUPAC_CONDENSED": "Apm(NH2)", + "IUPAC": "(2S)-2-amino-6-carbamoylhexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 174.2, + "LOGP": -0.5559999999999996, + "TPSA": 106.41000000000001, + "POPULARITY": 8.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCC(=O)N)C(=O)O", + "INCHIKEY": "QTNACZLPTBPOOG-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Arg-Gly", + "FULL_NAME": "L-arginylglycine", + "IUPAC_CONDENSED": "Arg-Gly", + "IUPAC": "2-((1S)-1-amino-4-(((amino)(imino)methyl)amino)butylcarbonylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 231.256, + "LOGP": -2.222229999999998, + "TPSA": 154.32, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N(C(=O)[C@@H](N)CCCNC(=N)N)CC(=O)O", + "INCHIKEY": "XUUXCWCKKCZEAW-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Arg-Me", + "FULL_NAME": "Arginine methyl", + "IUPAC_CONDENSED": "Arg-Me", + "IUPAC": "(3S)-3-amino-6-((diaminomethylidene)amino)hexan-2-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 172.232, + "LOGP": -1.0436999999999987, + "TPSA": 107.49, + "POPULARITY": 9.1, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)C)CCCN=C(N)N", + "INCHIKEY": "GCCQNSQKSSOQIR-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Arg-NH2", + "FULL_NAME": "ARGININEAMIDE", + "IUPAC_CONDENSED": "Arg-NH2", + "IUPAC": "(2S)-2-amino-5-(((amino)(imino)methyl)amino)pentanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 173.22000000000003, + "LOGP": -1.9377299999999993, + "TPSA": 131.01000000000002, + "POPULARITY": 22.5, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)N)CCCNC(=N)N", + "INCHIKEY": "ULEBESPCVWBNIF-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Arg-OMe", + "FULL_NAME": "L-Arginine methyl ester", + "IUPAC_CONDENSED": "Arg-OMe", + "IUPAC": "methyl (2S)-2-amino-5-((diaminomethylidene)amino)pentanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 188.231, + "LOGP": -1.459699999999998, + "TPSA": 116.72, + "POPULARITY": 12.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OC)CCCN=C(N)N", + "INCHIKEY": "ZDLDXNCMJBOYJV-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Arg-al", + "FULL_NAME": "2-[(4S)-4-amino-5-oxopentyl]guanidine", + "IUPAC_CONDENSED": "Arg-al", + "IUPAC": "(2S)-2-amino-5-(((amino)(imino)methyl)amino)pentanal", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 158.205, + "LOGP": -1.2241299999999988, + "TPSA": 104.99, + "POPULARITY": 30.7, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C=O)CCCNC(=N)N", + "INCHIKEY": "QJYRUYURLPTHLR-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Arg-benzothiazol-2-yl", + "FULL_NAME": "2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine", + "IUPAC_CONDENSED": "Arg-benzothiazol-2-yl", + "IUPAC": "(2S)-2-amino-5-(((amino)(imino)methyl)amino)-1-(benzothiazol-2-yl)pentan-1-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 291.38000000000005, + "LOGP": 1.0695699999999997, + "TPSA": 117.88000000000001, + "POPULARITY": 15.5, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CCCNC(=N)N)C(=O)c2sc1ccccc1n2", + "INCHIKEY": "MAJHCCQPIDXPAN-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Arg-benzothiazol-2-yl_6CO2H", + "FULL_NAME": "2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-1,3-benzothiazole-6-carboxylic acid", + "IUPAC_CONDENSED": "Arg-benzothiazol-2-yl(6-CO2H)", + "IUPAC": "2-((2S)-2-amino-5-(((amino)(imino)methyl)amino)-pentanoyl)benzothiazole-6-carboxylic acid", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 335.38900000000007, + "LOGP": 0.7677700000000002, + "TPSA": 155.18, + "POPULARITY": 2.8, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CCCNC(=N)N)C(=O)c2sc1cc(ccc1n2)C(=O)O", + "INCHIKEY": "FNGTVLJWXRDWAE-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Arg_Bn", + "FULL_NAME": "(2S)-2-amino-5-[(N-benzylcarbamimidoyl)amino]pentanoic acid", + "IUPAC_CONDENSED": "Arg(Bn)", + "IUPAC": "(2S)-2-amino-5-(((benzylamino)(imino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 264.329, + "LOGP": 0.4926700000000001, + "TPSA": 111.23, + "POPULARITY": 6.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)NCc1(ccccc1))C(=O)O", + "INCHIKEY": "RGVYGAURICNHGI-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Arg_CH2CF3", + "FULL_NAME": "(2S)-2-amino-5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pentanoic acid", + "IUPAC_CONDENSED": "Arg(CH2CF3)", + "IUPAC": "(2S)-2-amino-5-(((imino)((2,2,2-trifluoroethyl)amino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 256.22799999999995, + "LOGP": -0.1452300000000007, + "TPSA": 111.23, + "POPULARITY": 6.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)NCC(F)(F)F)C(=O)O", + "INCHIKEY": "VGNPGMUVLKJSNX-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Arg_CONHBuNH2", + "FULL_NAME": "Arg(CONHBuNH2)", + "IUPAC_CONDENSED": "Arg(CONHBuNH2)", + "IUPAC": "(2S)-2-amino-5-(((amino)(((4-aminobutyl)carbamoyl)amino)methylidene)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 288.352, + "LOGP": -1.4686999999999966, + "TPSA": 168.85, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCC/N=C(\\N)NC(=O)NCCCCN)C(=O)O", + "INCHIKEY": "ZYJCUFUUTQTPFK-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Arg_CONHPEG2NH2", + "FULL_NAME": "Arg(CONH-PEG2-NH2)", + "IUPAC_CONDENSED": "Arg(CONH-PEG2-NH2)", + "IUPAC": "(2S)-2-amino-5-(((amino)(((2-((2-((2-aminoethyl)oxy)ethyl)oxy)ethyl)carbamoyl)amino)methylidene)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 348.40400000000017, + "LOGP": -2.2156999999999947, + "TPSA": 187.31, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCC/N=C(\\N)NC(=O)NCCOCCOCCN)C(=O)O", + "INCHIKEY": "ULJBKTRBMNCCPW-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Arg_Me", + "FULL_NAME": "N-Monomethyl-L-Arginine, Tilarginine", + "IUPAC_CONDENSED": "Arg(Me)", + "IUPAC": "(2S)-2-amino-5-(((imino)(methylamino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 188.231, + "LOGP": -1.0777299999999987, + "TPSA": 111.23, + "POPULARITY": 34.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)NC)C(=O)O", + "INCHIKEY": "NTNWOCRCBQPEKQ-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Arg_Me2", + "FULL_NAME": "NG,NG-Dimethyl-L-Arginine", + "IUPAC_CONDENSED": "Arg(Me2)", + "IUPAC": "(2S)-2-amino-5-(((dimethylamino)(imino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 202.258, + "LOGP": -0.7355299999999985, + "TPSA": 102.44000000000001, + "POPULARITY": 25.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)N(C)C)C(=O)O", + "INCHIKEY": "YDGMGEXADBMOMJ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Arg_Me_Me", + "FULL_NAME": "N3,N4-dimethylarginine", + "IUPAC_CONDENSED": "Arg(Me,Me)", + "IUPAC": "(2S)-2-amino-5-(((methylamino)(methylimino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 202.258, + "LOGP": -1.0266999999999982, + "TPSA": 99.74, + "POPULARITY": 13.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=NC)NC)C(=O)O", + "INCHIKEY": "HVPFXCBJHIIJGS-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Arg_NH2", + "FULL_NAME": "N(G)-Aminoarginine", + "IUPAC_CONDENSED": "Arg(NH2)", + "IUPAC": "(2S)-2-amino-5-[[amino(hydrazinyl)methylidene]amino]pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 189.219, + "LOGP": -1.833829999999998, + "TPSA": 137.24999999999997, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)NN)C(=O)O", + "INCHIKEY": "NCHSYZVVWKVWFQ-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Arg_NO2", + "FULL_NAME": "N-Omega-Nitro-L-Arginine", + "IUPAC_CONDENSED": "Arg(NO2)", + "IUPAC": "(2S)-2-amino-5-(((imino)(((oxido)(oxo)ammonio)amino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 219.201, + "LOGP": -1.5158299999999985, + "TPSA": 154.36999999999998, + "POPULARITY": 12.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O", + "INCHIKEY": "MRAUNPAHJZDYCK-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Arg_OH", + "FULL_NAME": "(2S)-2-amino-5-[[amino-(hydroxyamino)methylidene]amino]pentanoic acid", + "IUPAC_CONDENSED": "Arg(OH)", + "IUPAC": "(2S)-2-amino-5-(((hydroxyamino)(imino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 190.203, + "LOGP": -1.3183299999999987, + "TPSA": 131.45999999999998, + "POPULARITY": 21.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)NO)C(=O)O", + "INCHIKEY": "FQWRAVYMZULPNK-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Arg_Ph", + "FULL_NAME": "Arg(Ph)", + "IUPAC_CONDENSED": "Arg(Ph)", + "IUPAC": "(2S)-2-amino-5-(((imino)(phenylamino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 250.30200000000002, + "LOGP": 0.8149699999999993, + "TPSA": 111.23, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)Nc1(ccccc1))C(=O)O", + "INCHIKEY": "KHLNQIZXLSGZAA-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Arg_PrN3", + "FULL_NAME": "Arg(PrN3)", + "IUPAC_CONDENSED": "Arg(PrN3)", + "IUPAC": "(2S)-2-amino-5-((((3-azidopropyl)amino)(imino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 257.29799999999994, + "LOGP": -0.00712999999999947, + "TPSA": 159.98999999999998, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)NCCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "OVKKFHKSRICYSM-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Arg_b_bdiMe", + "FULL_NAME": "(2S)-2-amino-5-(diaminomethylideneamino)-3,3-dimethylpentanoic acid", + "IUPAC_CONDENSED": "Arg(b,b-diMe)", + "IUPAC": "(2S)-2-amino-5-(diaminomethylideneamino)-3,3-dimethylpentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 202.25799999999998, + "LOGP": -0.7023299999999986, + "TPSA": 125.22000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(C)(C)CCNC(=N)N)C(=O)O", + "INCHIKEY": "QWJRHXCHVGBNFR-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "Arg_cPr", + "FULL_NAME": "(2S)-2-amino-5-[[amino-(cyclopropylamino)methylidene]amino]pentanoic acid", + "IUPAC_CONDENSED": "Arg(cPr)", + "IUPAC": "(2S)-2-amino-5-(((cyclopropylamino)(imino)methyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 214.26899999999998, + "LOGP": -0.5451299999999988, + "TPSA": 111.23, + "POPULARITY": 4.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)NC1(CC1))C(=O)O", + "INCHIKEY": "HXGYVYKZSPFEOY-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Arg_prop2ynyl", + "FULL_NAME": "N-omega-propargyl-L-arginine", + "IUPAC_CONDENSED": "Arg(prop-2-ynyl)", + "IUPAC": "(2S)-2-amino-5-[[amino-(prop-2-ynylamino)methylidene]amino]pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 212.253, + "LOGP": -1.0743299999999987, + "TPSA": 111.23, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)NCC#C)C(=O)O", + "INCHIKEY": "IAYULXZCALADJD-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Arg_pyrrolidino", + "FULL_NAME": "(S)-2-amino-5-(pyrrolidine-1-carboximidamido)pentanoic acid", + "IUPAC_CONDENSED": "Arg(pyrrolidino)", + "IUPAC": "(2S)-2-amino-5-(((imino)pyrrolidin-1-ylmethyl)amino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 228.29599999999996, + "LOGP": -0.20132999999999895, + "TPSA": 102.44000000000001, + "POPULARITY": 4.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)N1(CCCC1))C(=O)O", + "INCHIKEY": "HDXHWGSPJWIYMM-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Asn-Gly", + "FULL_NAME": "L-asparaginylglycine", + "IUPAC_CONDENSED": "Asn-Gly", + "IUPAC": "2-((1S)-1,3-diamino-3-oxopropylcarbonylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 189.17099999999996, + "LOGP": -2.6100999999999983, + "TPSA": 135.51, + "POPULARITY": 12.4, + "PROTECTED": "TRUE", + "SMILES": "N(C(=O)[C@@H](N)CC(=O)N)CC(=O)O", + "INCHIKEY": "KLKHFFMNGWULBN-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Asn_Bn_24_6triOMe", + "FULL_NAME": "N4-(2,4,6-trimethoxybenzyl)-L-asparagine", + "IUPAC_CONDENSED": "Asn(Bn(2,4,6-triOMe))", + "IUPAC": "(2S)-2-amino-3-(((2,4,6-trimethoxyphenyl)methyl)carbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 312.32200000000006, + "LOGP": 0.13059999999999977, + "TPSA": 120.11000000000003, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NCc1(c(OC)cc(OC)cc1OC))C(=O)O", + "INCHIKEY": "KLGXGTMVEJCFQW-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Asn_BuNH2", + "FULL_NAME": "N4-(4-aminobutyl)-L-asparagine", + "IUPAC_CONDENSED": "Asn(BuNH2)", + "IUPAC": "(2S)-2-amino-3-((4-aminobutyl)carbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 203.24199999999996, + "LOGP": -1.3564999999999987, + "TPSA": 118.44000000000001, + "POPULARITY": 7.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NCCCCN)C(=O)O", + "INCHIKEY": "NZEJQLKTKVCSRQ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Asn_EDANS", + "FULL_NAME": "N4-(2-((5-sulfonaphthalen-1-yl)amino)ethyl)-L-asparagine", + "IUPAC_CONDENSED": "Asn(EDANS)", + "IUPAC": "(2S)-2-amino-3-((2-((5-sulfonaphthalen-1-yl)amino)ethyl)carbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 381.41000000000014, + "LOGP": 0.41659999999999975, + "TPSA": 158.82, + "POPULARITY": 5.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NCCNc2(cccc1(c(cccc12)S(=O)(=O)O)))C(=O)O", + "INCHIKEY": "IQLIDZWGEYIYPJ-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "Asn_EtN3", + "FULL_NAME": "(2S)-2-amino-4-(2-azidoethylamino)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asn(EtN3)", + "IUPAC": "(2S)-2-amino-4-(2-azidoethylamino)-4-oxobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 201.186, + "LOGP": -0.7851000000000004, + "TPSA": 141.18, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "YFLMEFKLGOCVGA-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Asn_For", + "FULL_NAME": "(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid", + "IUPAC_CONDENSED": "Asn(For)", + "IUPAC": "(4S)-2,6-dioxo-1,3-diazacyclohexane-4-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 158.113, + "LOGP": -1.3309, + "TPSA": 95.50000000000001, + "POPULARITY": 10.6, + "PROTECTED": "TRUE", + "SMILES": "N1C(=O)N[C@@H](CC1=O)C(=O)O", + "INCHIKEY": "UFIVEPVSAGBUSI-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Asn_H2NBu", + "FULL_NAME": "(2S)-2-amino-4-(5-aminopentylamino)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asn(H2NBu)", + "IUPAC": "(2S)-2-amino-4-(5-aminopentylamino)-4-oxobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 217.26899999999995, + "LOGP": -0.966399999999999, + "TPSA": 118.44000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NCCCCCN)C(=O)O", + "INCHIKEY": "BJEFCYPQLDNXRW-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Asn_Me", + "FULL_NAME": "N4-Methyl-L-Asparagine", + "IUPAC_CONDENSED": "Asn(Me)", + "IUPAC": "(2S)-2-amino-3-(methylcarbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 146.146, + "LOGP": -1.4655999999999998, + "TPSA": 92.42, + "POPULARITY": 34.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NC)C(=O)O", + "INCHIKEY": "CFRMVEKWKKDNAH-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Asn_Me2", + "FULL_NAME": "N4,N4-DIMETHYL-ASPARAGINE", + "IUPAC_CONDENSED": "Asn(Me2)", + "IUPAC": "(2S)-2-amino-3-(dimethylcarbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 160.173, + "LOGP": -1.1233999999999995, + "TPSA": 83.63000000000001, + "POPULARITY": 16.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)N(C)C)C(=O)O", + "INCHIKEY": "AHEBZPSPUGRPFZ-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Asn_NHMe", + "FULL_NAME": "Asn(NHMe)", + "IUPAC_CONDENSED": "Asn(NHMe)", + "IUPAC": "(2S)-2-amino-4-(N'-methylhydrazinyl)-4-oxobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 161.161, + "LOGP": -1.9609999999999994, + "TPSA": 104.45, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NNC)C(=O)O", + "INCHIKEY": "SZSPFYLEGWXYRN-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Asn_Ph", + "FULL_NAME": "(2S)-2-amino-4-anilino-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asn(Ph)", + "IUPAC": "(2S)-2-amino-4-anilino-4-oxobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 208.21699999999998, + "LOGP": 0.42709999999999937, + "TPSA": 92.42, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)Nc1(ccccc1))C(=O)O", + "INCHIKEY": "MPAUCEQZKGWZGT-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Asn_PrNH2", + "FULL_NAME": "(2S)-2-amino-4-(3-aminopropylamino)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asn(PrNH2)", + "IUPAC": "(2S)-2-amino-4-(3-aminopropylamino)-4-oxobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 189.21499999999997, + "LOGP": -1.746599999999999, + "TPSA": 118.44000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NCCCN)C(=O)O", + "INCHIKEY": "GKYHNHHAOAUARE-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Asn_PyranoseNAc_RSRRR", + "FULL_NAME": "(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asn(Pyranose-NAc(RSRRR))", + "IUPAC": "(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 335.3130000000001, + "LOGP": -4.151699999999995, + "TPSA": 191.44, + "POPULARITY": 4.6, + "PROTECTED": "TRUE", + "SMILES": "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(=O)O", + "INCHIKEY": "YTTRPBWEMMPYSW-HRRFRDKFSA-N" + }, + { + "PQ_SYMBOL": "Asn_Pyranose_SRSRR", + "FULL_NAME": "N-Glycosyl-L-asparagine", + "IUPAC_CONDENSED": "Asn(Pyranose(SRSRR))", + "IUPAC": "(2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 294.26000000000005, + "LOGP": -4.295499999999995, + "TPSA": 182.57, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)N[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O))C(=O)O", + "INCHIKEY": "RDVZONQWDDILKB-ITZFQDDFSA-N" + }, + { + "PQ_SYMBOL": "Asn_cHex", + "FULL_NAME": "(2S)-2-amino-4-(cyclohexylamino)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asn(cHex)", + "IUPAC": "(2S)-2-amino-4-(cyclohexylamino)-4-oxobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 214.26499999999996, + "LOGP": 0.23729999999999934, + "TPSA": 92.42, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NC1(CCCCC1))C(=O)O", + "INCHIKEY": "LSCIHXWJWUTMSV-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Asn_dodecyl", + "FULL_NAME": "(2S)-2-amino-4-(dodecylamino)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asn(dodecyl)", + "IUPAC": "(2S)-2-amino-4-(dodecylamino)-4-oxobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 300.4429999999999, + "LOGP": 2.825499999999999, + "TPSA": 92.42, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)NCCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "OMPCWRUULBGZPZ-AWEZNQCLSA-N" + }, + { + "PQ_SYMBOL": "Asn_iPr_For", + "FULL_NAME": "(4S)-2,6-dioxo-1-propan-2-yl-1,3-diazinane-4-carboxylic acid", + "IUPAC_CONDENSED": "Asn(iPr,For)", + "IUPAC": "(4S)-2,6-dioxo-1-(propan-2-yl)-1,3-diazacyclohexane-4-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 200.194, + "LOGP": -0.21010000000000023, + "TPSA": 86.71000000000001, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "CC(C)N1C(=O)C[C@H](NC1=O)C(=O)O", + "INCHIKEY": "QMDDCUJEBOIACT-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Asp-AMC", + "FULL_NAME": "(S)-3-amino-4-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asp-AMC", + "IUPAC": "(3S)-3-amino-3-((5-methyl-3-oxo-2-oxabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-9-yl)carbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 290.275, + "LOGP": 0.84192, + "TPSA": 122.63000000000001, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)Nc2(ccc1(c(C)cc(=O)oc1c2)))CC(=O)O", + "INCHIKEY": "AAGPGZSFBVEQMU-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Asp-Gly", + "FULL_NAME": "(S)-3-amino-4-((carboxymethyl)amino)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asp-Gly", + "IUPAC": "(3S)-3-amino-3-((2-hydroxy-2-oxoethyl)carbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 190.155, + "LOGP": -2.0107999999999997, + "TPSA": 129.72, + "POPULARITY": 14.2, + "PROTECTED": "TRUE", + "SMILES": "N(C(=O)[C@@H](N)CC(=O)O)CC(=O)O", + "INCHIKEY": "JHFNSBBHKSZXKB-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Asp-NH2", + "FULL_NAME": "(S)-3,4-diamino-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asp-NH2", + "IUPAC": "(3S)-3-amino-3-carbamoylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 132.119, + "LOGP": -1.7263000000000002, + "TPSA": 106.41000000000001, + "POPULARITY": 16.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)N)CC(=O)O", + "INCHIKEY": "PMLJIHNCYNOQEQ-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Asp-OBn", + "FULL_NAME": "L-Aspartic acid alpha-benzyl ester", + "IUPAC_CONDENSED": "Asp-OBn", + "IUPAC": "(3S)-3-amino-3-(benzyloxycarbonyl)propanoic acid", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 223.22799999999998, + "LOGP": 0.5317999999999996, + "TPSA": 89.62000000000002, + "POPULARITY": 7.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)O)C(=O)OCc1ccccc1", + "INCHIKEY": "NJSRYBIBUXBNSW-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Asp-OMe", + "FULL_NAME": "(3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid", + "IUPAC_CONDENSED": "Asp-OMe", + "IUPAC": "(3S)-3-amino-3-(methoxycarbonyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 147.13, + "LOGP": -1.0385999999999997, + "TPSA": 89.62000000000002, + "POPULARITY": 25.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OC)CC(=O)O", + "INCHIKEY": "SWWBMHIMADRNIK-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Asp-Oallyl", + "FULL_NAME": "(S)-4-(allyloxy)-3-amino-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asp-Oallyl", + "IUPAC": "(3S)-3-amino-3-(((prop-2-en-1-yl)oxy)carbonyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 173.16799999999998, + "LOGP": -0.4824000000000002, + "TPSA": 89.62000000000002, + "POPULARITY": 4.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OCC=C)CC(=O)O", + "INCHIKEY": "KHIQYWBMJLMXHH-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "AspNHOH-phosphoadenosine", + "FULL_NAME": "5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine", + "IUPAC_CONDENSED": "Asp(NHOH)-phosphoadenosine", + "IUPAC": "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-4-(hydroxyamino)-4-oxo-butanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 477.3270000000001, + "LOGP": -3.089299999999998, + "TPSA": 267.49, + "POPULARITY": 3.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CC(=O)NO)C(=O)O[P@](=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n2c1ncnc(N)c1nc2", + "INCHIKEY": "LNQDDLRGTAFRLA-VWJPMABRSA-N" + }, + { + "PQ_SYMBOL": "Asp_33diMe", + "FULL_NAME": "3,3-Dimethyl-L-Aspartic acid", + "IUPAC_CONDENSED": "Asp(3,3-diMe)", + "IUPAC": "(2S)-2-amino-3,3-dimethylbutanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asp", + "MOL_WT": 161.15699999999998, + "LOGP": -0.4908999999999997, + "TPSA": 100.62000000000002, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(C)(C)C(=O)O)C(=O)O", + "INCHIKEY": "NWZACHOBRMGGPL-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "Asp_3ROH", + "FULL_NAME": "(2S,3R)-Hydroxy-L-Aspartic acid", + "IUPAC_CONDENSED": "Asp(3R-OH)", + "IUPAC": "(2S,3R)-2-amino-3-hydroxybutanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asp", + "MOL_WT": 149.102, + "LOGP": -2.1561999999999997, + "TPSA": 120.85000000000001, + "POPULARITY": 15.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@@H](O)C(=O)O)C(=O)O", + "INCHIKEY": "YYLQUHNPNCGKJQ-NHYDCYSISA-N" + }, + { + "PQ_SYMBOL": "Asp_OMe", + "FULL_NAME": "4-Methyl hydrogen L-aspartate", + "IUPAC_CONDENSED": "Asp(OMe)", + "IUPAC": "(2S)-2-amino-3-(methoxycarbonyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asp", + "MOL_WT": 147.13, + "LOGP": -1.0386000000000002, + "TPSA": 89.62000000000002, + "POPULARITY": 22.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)OC)C(=O)O", + "INCHIKEY": "SBRYFUVVWOMLLP-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Asp_Oallyl", + "FULL_NAME": "(S)-4-(allyloxy)-2-amino-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asp(Oallyl)", + "IUPAC": "(2S)-2-amino-3-(((prop-2-en-1-yl)oxy)carbonyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asp", + "MOL_WT": 173.16799999999998, + "LOGP": -0.4824000000000002, + "TPSA": 89.62000000000002, + "POPULARITY": 4.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)OCC=C)C(=O)O", + "INCHIKEY": "NJVZTIBJVLBLOL-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Asp_PEG3biotinyl", + "FULL_NAME": "Asp(PEG3-biotinyl)", + "IUPAC_CONDENSED": "Asp(PEG3-biotinyl)", + "IUPAC": "(2S)-2-amino-3-((3-((2-((2-((3-(4-((1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)propyl)oxy)ethyl)oxy)ethyl)oxy)propyl)carbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 561.7020000000003, + "LOGP": -0.4233999999999936, 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"UAQVHNZEONHPQG-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "Bz4-MeNH2-Gly", + "FULL_NAME": "2-{[4-(Aminomethyl)phenyl]formamido}acetic acid", + "IUPAC_CONDENSED": "Bz(4-MeNH2)-Gly", + "IUPAC": "2-(4-(aminomethyl)phenylcarbonylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 208.21699999999993, + "LOGP": -0.04030000000000028, + "TPSA": 92.42, + "POPULARITY": 9.9, + "PROTECTED": "TRUE", + "SMILES": "N(C(=O)c1(ccc(cc1)CN))CC(=O)O", + "INCHIKEY": "WELFABPWUARFGA-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "C", + "FULL_NAME": "L-Cysteine", + "IUPAC_CONDENSED": "Cys", + "IUPAC": "(2R)-2-amino-3-sulfanylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 121.16099999999997, + "LOGP": -0.6719000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 95.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CS)C(=O)O", + "INCHIKEY": "XUJNEKJLAYXESH-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "CO2cPent-Val_3Me", + "FULL_NAME": "(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoic acid", + "IUPAC_CONDENSED": "CO2cPent-Val(3-Me)", + "IUPAC": "(2S)-2-cyclopentyloxycarbonylamino-3,3-dimethylbutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 243.303, + "LOGP": 2.1545, + "TPSA": 75.63, + "POPULARITY": 15.2, + "PROTECTED": "TRUE", + "SMILES": "C1CC(CC1)OC(=O)N[C@@H](C(C)(C)C)C(=O)O", + "INCHIKEY": "VKOXJCPQUQBCAJ-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "CO2iPr-Val", + "FULL_NAME": "(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoic acid", + "IUPAC_CONDENSED": "CO2iPr-Val", + "IUPAC": "(2S)-2-isopropoxycarbonylamino-3-methylbutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 203.23799999999997, + "LOGP": 1.2301999999999997, + "TPSA": 75.63, + "POPULARITY": 12.5, + "PROTECTED": "TRUE", + "SMILES": "CC(C)OC(=O)N[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "BOEQBJGCRDSQAI-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Cbz", + "FULL_NAME": "Carboxybenzyl", + "IUPAC_CONDENSED": "Cbz", + "IUPAC": "benzyl hydrogen carbonate", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 152.14899999999997, + "LOGP": 1.8812000000000002, + "TPSA": 46.53, + "POPULARITY": 13.4, + "PROTECTED": "FALSE", + "SMILES": "c1ccc(cc1)COC(=O)O", + "INCHIKEY": "NJAPCAIWQRPQPY-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Cha", + "FULL_NAME": "3-Cyclohexyl-L-Alanine", + "IUPAC_CONDENSED": "Cha", + "IUPAC": "(2S)-2-amino-3-cyclohexylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 48.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CCCCC1))C(=O)O", + "INCHIKEY": "ORQXBVXKBGUSBA-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Cha_3OH", + "FULL_NAME": "β-(cyclohexyl)-β-hydroxy-L-alanine", + "IUPAC_CONDENSED": "Cha(3-OH)", + "IUPAC": "(2S)-2-amino-3-cyclohexyl-3-hydroxypropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Thr", + 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63.32000000000001, + "POPULARITY": 37.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CCCCC1))C(=O)O", + "INCHIKEY": "WAMWSIDTKSNDCU-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Chg_62F", + "FULL_NAME": "(2S)-amino(4,4-difluorocyclohexyl)ethanoic acid", + "IUPAC_CONDENSED": "Chg(6-2F)", + "IUPAC": "(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 193.19299999999998, + "LOGP": 1.2238, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CCC(F)(F)CC1))C(=O)O", + "INCHIKEY": "HOACGGSRPGHQFC-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Chg_Me", + "FULL_NAME": "(S)-2-amino-2-((1r,4S)-4-methylcyclohexyl)acetic acid", + "IUPAC_CONDENSED": "Chg(Me)", + "IUPAC": "(2S)-2-amino-2-(trans-4-methylcyclohexyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.2245999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 5.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@@H]1(CC[C@@H](C)CC1))C(=O)O", + "INCHIKEY": "UDUKPAOWJOMUSX-FXQIFTODSA-N" + }, + { + "PQ_SYMBOL": "Chg_OH", + "FULL_NAME": "(S)-2-amino-2-(4-hydroxycyclohexyl)acetic acid", + "IUPAC_CONDENSED": "Chg(OH)", + "IUPAC": "(2S)-2-amino-2-(4-hydroxycyclohexyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 173.212, + "LOGP": -0.05060000000000048, + "TPSA": 83.55, + "POPULARITY": 7.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CCC(O)CC1))C(=O)O", + "INCHIKEY": "IMYYCZADDHYKLF-AHXFUIDQSA-N" + }, + { + "PQ_SYMBOL": "Cit", + "FULL_NAME": "L-Citrulline", + "IUPAC_CONDENSED": "Cit", + "IUPAC": "(2S)-2-amino-5-(carbamoylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 175.188, + "LOGP": -1.1531999999999991, + "TPSA": 118.44000000000001, + "POPULARITY": 41.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=O)N)C(=O)O", + "INCHIKEY": "RHGKLRLOHDJJDR-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "CysS-CH2CO-5-FAM-NH2", + "FULL_NAME": "5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC ACID", + "IUPAC_CONDENSED": "Cys(S-CH2CO-5-FAM)-NH2", + "IUPAC": "5-((((2R)-2,3-diamino-3-oxopropyl)sulfanyl)methylcarbonylamino)-2-(6,12-dihydroxy-9-oxatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl)benzoic acid", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 509.54000000000025, + "LOGP": 2.5662000000000007, + "TPSA": 185.19999999999996, + "POPULARITY": 6.6, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)N)CSCC(=O)Nc4ccc(c(c4)C(=O)O)C2c1ccc(cc1Oc3(cc(O)ccc23))O", + "INCHIKEY": "YQXANHSECNNVJK-IBGZPJMESA-N" + }, + { + "PQ_SYMBOL": "CysSPr-al", + "FULL_NAME": "S,S-PROPYLTHIOCYSTEINE", + "IUPAC_CONDENSED": "Cys(SPr)-al", + "IUPAC": "(2R)-2-amino-3-(propylsulfanylsulfanyl)propanal", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 179.30999999999997, + "LOGP": 1.3039999999999998, + "TPSA": 43.09, + "POPULARITY": 14.4, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C=O)CSSCCC", + "INCHIKEY": "JOUZYBMKOXDVCY-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "Cys_23dipalmitoyloxypropyl", + "FULL_NAME": "S-(2,3-bis(palmitoyloxy)propyl)-L-cysteine", + "IUPAC_CONDENSED": "Cys(2,3-dipalmitoyloxypropyl)", + "IUPAC": "(2R)-2-amino-3-((2,3-bis(pentadecylcarbonyloxy)propyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 672.0700000000002, + "LOGP": 10.549099999999997, + "TPSA": 115.92, + "POPULARITY": 7.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "UPAQRWMRKQCLSD-HTIIIDOHSA-N" + }, + { + "PQ_SYMBOL": "Cys_2R3dipalmitoyloxypropyl", + "FULL_NAME": "S-((R)-2,3-bis(palmitoyloxy)propyl)-L-cysteine", + "IUPAC_CONDENSED": "Cys(2R,3-dipalmitoyloxypropyl)", + "IUPAC": "(2R)-2-amino-3-(((2R)-2,3-bis(pentadecylcarbonyloxy)propyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 672.0700000000002, + "LOGP": 10.549099999999997, + "TPSA": 115.92, + "POPULARITY": 7.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "UPAQRWMRKQCLSD-GPOMZPHUSA-N" + }, + { + "PQ_SYMBOL": "Cys_2S3dipalmitoyloxypropyl", + "FULL_NAME": "S-((S)-2,3-bis(palmitoyloxy)propyl)-L-cysteine", + "IUPAC_CONDENSED": "Cys(2S,3-dipalmitoyloxypropyl)", + "IUPAC": "(2R)-2-amino-3-(((2S)-2,3-bis(pentadecylcarbonyloxy)propyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 672.0700000000002, + "LOGP": 10.549099999999997, + "TPSA": 115.92, + "POPULARITY": 6.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "UPAQRWMRKQCLSD-PXLJZGITSA-N" + }, + { + "PQ_SYMBOL": "Cys_2carboxyethyl", + "FULL_NAME": "S-(2-carboxyethyl)-L-cysteine", + "IUPAC_CONDENSED": "Cys(2-carboxyethyl)", + "IUPAC": "(2R)-2-amino-3-((3-hydroxy-3-oxopropyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 193.224, + "LOGP": -0.3938000000000004, + "TPSA": 100.62000000000002, + "POPULARITY": 15.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCCC(=O)O)C(=O)O", + "INCHIKEY": "FBPINGSGHKXIQA-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Cys_3carboxypropyl", + "FULL_NAME": "(R)-4-((2-amino-2-carboxyethyl)thio)butanoic acid", + "IUPAC_CONDENSED": "Cys(3-carboxypropyl)", + "IUPAC": "4-(((2R)-2-amino-3-hydroxy-3-oxopropyl)sulfanyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 207.251, + "LOGP": -0.0037000000000001476, + "TPSA": 100.62000000000002, + "POPULARITY": 7.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCCCC(=O)O)C(=O)O", + "INCHIKEY": "WNFNRNDFHINZLV-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Cys_7OH2oxochromen4yl", + "FULL_NAME": "(2R)-2-amino-3-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]propanoic acid", + "IUPAC_CONDENSED": "Cys(7-OH-2-oxochromen-4-yl)", + "IUPAC": "(2R)-2-amino-3-(((9-hydroxy-3-oxo-2-oxabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-5-yl)methyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 295.31600000000003, + "LOGP": 1.1437000000000002, + "TPSA": 113.76, + "POPULARITY": 3.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCc1(cc(=O)oc2(cc(O)ccc12)))C(=O)O", + "INCHIKEY": "IBLNJMFGUBSMBX-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Cys_Bn", + "FULL_NAME": "S-Benzyl-L-Cysteine", + "IUPAC_CONDENSED": "Cys(Bn)", + "IUPAC": "(2R)-2-amino-3-(benzylsulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 211.286, + "LOGP": 1.3317, + "TPSA": 63.32000000000001, + "POPULARITY": 19.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCc1(ccccc1))C(=O)O", + "INCHIKEY": "GHBAYRBVXCRIHT-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Cys_CF3", + "FULL_NAME": "Cys(CF3)", + "IUPAC_CONDENSED": "Cys(CF3)", + "IUPAC": "(2R)-2-azaniumyl-3-(trifluoromethylsulfanyl)propanoate", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 189.158, + "LOGP": 0.6513000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSC(F)(F)F)C(=O)O", + "INCHIKEY": "KQKODVYODWEMMF-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Cys_CH2CONH2", + "FULL_NAME": "S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE", + "IUPAC_CONDENSED": "Cys(CH2CONH2)", + "IUPAC": "(2R)-2-amino-3-((2-amino-2-oxoethyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 178.21299999999997, + "LOGP": -1.3831999999999995, + "TPSA": 106.41000000000001, + "POPULARITY": 28.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCC(=O)N)C(=O)O", + "INCHIKEY": "VFKYKPOTSJWPIU-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Cys_Et", + "FULL_NAME": "(2R)-2-amino-3-ethylsulfanylpropanoic acid", + "IUPAC_CONDENSED": "Cys(Et)", + "IUPAC": "(2R)-2-amino-3-(ethylsulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 149.215, + "LOGP": 0.1513999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 28.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCC)C(=O)O", + "INCHIKEY": "ULXKXLZEOGLCRJ-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Cys_EtN3", + "FULL_NAME": "Cys(EtN3)", + "IUPAC_CONDENSED": "Cys(EtN3)", + "IUPAC": "(2R)-2-amino-3-((2-azidoethyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 190.228, + "LOGP": 0.4417999999999999, + "TPSA": 112.08, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "GARVTCVWQCYTCG-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Cys_EtNH2", + "FULL_NAME": "L-Thialysine, S-(2-Aminoethyl)-L-Cysteine", + "IUPAC_CONDENSED": "Cys(EtNH2)", + "IUPAC": "(2R)-2-amino-3-((2-aminoethyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 164.23000000000002, + "LOGP": -0.9097999999999995, + "TPSA": 89.34, + "POPULARITY": 24.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCCN)C(=O)O", + "INCHIKEY": "GHSJKUNUIHUPDF-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Cys_EtO2H", + "FULL_NAME": "S-Carboxymethyl-L-Cysteine", + "IUPAC_CONDENSED": "Cys(EtO2H)", + "IUPAC": "(2R)-2-amino-3-((2-hydroxy-2-oxoethyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 179.197, + "LOGP": -0.7838999999999998, + "TPSA": 100.62000000000002, + "POPULARITY": 24.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCC(=O)O)C(=O)O", + "INCHIKEY": "GBFLZEXEOZUWRN-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Cys_EtOH", + "FULL_NAME": "HYDROXYETHYLCYSTEINE", + "IUPAC_CONDENSED": "Cys(EtOH)", + "IUPAC": "(2R)-2-amino-3-((2-hydroxyethyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 165.214, + "LOGP": 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"N[C@@H](CSC)C(=O)O", + "INCHIKEY": "IDIDJDIHTAOVLG-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Cys_MeNH2", + "FULL_NAME": "S-(aminomethyl)-L-cysteine", + "IUPAC_CONDENSED": "Cys(MeNH2)", + "IUPAC": "(2R)-2-amino-3-(aminomethylsulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 150.203, + "LOGP": -0.9522999999999999, + "TPSA": 89.34, + "POPULARITY": 9.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSCN)C(=O)O", + "INCHIKEY": "JYURMMBKQADGPI-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Cys_Npys", + "FULL_NAME": "S-((3-nitropyridin-2-yl)thio)-L-cysteine", + "IUPAC_CONDENSED": "Cys(Npys)", + "IUPAC": "(2R)-2-amino-3-(((3-nitropyridin-2-yl)sulfanyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 275.31100000000004, + "LOGP": 1.142, + "TPSA": 119.35000000000001, + "POPULARITY": 5.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSSc1(ncccc1[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "SOGTULYCPNFAGT-YFKPBYRVSA-N" + 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"(2R)-2-amino-3-((3-bromophenyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 276.155, + "LOGP": 1.9531, + "TPSA": 63.32000000000001, + "POPULARITY": 4.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSc1(cccc(Br)c1))C(=O)O", + "INCHIKEY": "DPOGZVCOZCDAOH-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Cys_Ph_3F", + "FULL_NAME": "S-(3-fluorophenyl)-L-cysteine", + "IUPAC_CONDENSED": "Cys(Ph(3-F))", + "IUPAC": "(2R)-2-amino-3-((3-fluorophenyl)sulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 215.24899999999997, + "LOGP": 1.3297, + "TPSA": 63.32000000000001, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CSc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "CIDORBYMJWKJFT-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Cys_Ph_4Me", + "FULL_NAME": "S-(4-methylphenyl)-L-cysteine", + "IUPAC_CONDENSED": "Cys(Ph(4-Me))", + "IUPAC": "(2R)-2-amino-3-((4-methylphenyl)sulfanyl)propanoic acid", + "TYPE": 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"TRUE", + "SMILES": "N[C@H](Cc1(ccc(=O)n(C)c1))C(=O)O", + "INCHIKEY": "INSPZXPPKBFQGL-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-3Thi", + "FULL_NAME": "3-(3-Thienyl)-D-Alanine", + "IUPAC_CONDENSED": "D-3Thi", + "IUPAC": "(2R)-2-amino-3-(thiophen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 171.22099999999998, + "LOGP": 0.7025000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 11.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccsc1))C(=O)O", + "INCHIKEY": "VOIZSAUUYAGTMS-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-4-aza-Pip", + "FULL_NAME": "(R)-piperazine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-4-aza-Pip", + "IUPAC": "(2R)-piperazine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 130.14700000000002, + "LOGP": -1.3675999999999993, + "TPSA": 61.36, + "POPULARITY": 11.6, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H](CNCC1)C(=O)O", + "INCHIKEY": "JSSXHAMIXJGYCS-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "D-4-thia-Pip", + "FULL_NAME": "(3S)-thiomorpholine-3-carboxylic acid", + "IUPAC_CONDENSED": "D-4-thia-Pip", + "IUPAC": "(3S)-thiomorpholine-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 147.199, + "LOGP": -0.22400000000000003, + "TPSA": 49.33, + "POPULARITY": 9.5, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H](CSCC1)C(=O)O", + "INCHIKEY": "JOKIQGQOKXGHDV-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "D-4Pal", + "FULL_NAME": "3-(4-Pyridyl)-D-Alanine", + "IUPAC_CONDENSED": "D-4Pal", + "IUPAC": "(2R)-2-amino-3-(pyridin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 166.17999999999998, + "LOGP": 0.035999999999999754, + "TPSA": 76.21, + "POPULARITY": 13.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccncc1))C(=O)O", + "INCHIKEY": "FQFVANSXYKWQOT-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-4Pal-NHMe", + "FULL_NAME": "(2~{R})-2-azanyl-~{N}-methyl-3-pyridin-4-yl-propanamide", + "IUPAC_CONDENSED": 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"D-Ala-ol", + "FULL_NAME": "(2R)-2-aminopropan-1-ol", + "IUPAC_CONDENSED": "D-Ala-ol", + "IUPAC": "(2R)-2-aminopropan-1-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 75.11099999999999, + "LOGP": -0.6741000000000001, + "TPSA": 46.25, + "POPULARITY": 15.0, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C)CO", + "INCHIKEY": "BKMMTJMQCTUHRP-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_13benzodioxol5yl", + "FULL_NAME": "(R)-2-amino-3-(benzo[d][1,3]dioxol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(1,3-benzodioxol-5-yl)", + "IUPAC": "(2R)-2-amino-3-(7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.20099999999996, + "LOGP": 0.36969999999999986, + "TPSA": 81.78, + "POPULARITY": 5.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc2(ccc1(OCOc1c2)))C(=O)O", + "INCHIKEY": "XHBLRJRZRFZSGW-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_22diMe1_3benzodioxolyl", + "FULL_NAME": "(R)-2-amino-3-(2,2-dimethylbenzo[d][1,3]dioxol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(2,2-diMe-1,3-benzodioxolyl)", + "IUPAC": "(2R)-2-amino-3-(8,8-dimethyl-7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 237.25499999999997, + "LOGP": 1.1482999999999999, + "TPSA": 81.78, + "POPULARITY": 4.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc2(ccc1(OC(Oc1c2)(C)C)))C(=O)O", + "INCHIKEY": "PFPPGLZXDDFWGF-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_2furyl", + "FULL_NAME": "3-(2-Furyl)-D-Alanine", + "IUPAC_CONDENSED": "D-Ala(2-furyl)", + "IUPAC": "(2R)-2-amino-3-(furan-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 155.15299999999996, + "LOGP": 0.23399999999999993, + "TPSA": 76.46, + "POPULARITY": 7.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccco1))C(=O)O", + "INCHIKEY": "RXZQHZDTHUUJQJ-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_4piperidyl", 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acid", + "IUPAC_CONDENSED": "D-Ala(CN)", + "IUPAC": "(2R)-2-amino-3-cyanopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 114.10399999999998, + "LOGP": -0.6880200000000001, + "TPSA": 87.11, + "POPULARITY": 9.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CC#N)C(=O)O", + "INCHIKEY": "BXRLWGXPSRYJDZ-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_Cl", + "FULL_NAME": "3-chloro-D-alanine", + "IUPAC_CONDENSED": "D-Ala(Cl)", + "IUPAC": "(2S)-2-amino-3-chloropropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 123.53899999999997, + "LOGP": -0.36290000000000006, + "TPSA": 63.32000000000001, + "POPULARITY": 11.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCl)C(=O)O", + "INCHIKEY": "ASBJGPTTYPEMLP-UWTATZPHSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_F3", + "FULL_NAME": "TRIFLUOROALANINE", + "IUPAC_CONDENSED": "D-Ala(F3)", + "IUPAC": "(2S)-2-amino-3,3,3-trifluoropropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": 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{ + "PQ_SYMBOL": "D-Ala_guanidino", + "FULL_NAME": "3-Carbamimidamido-D-Alanine", + "IUPAC_CONDENSED": "D-Ala(guanidino)", + "IUPAC": "(2R)-2-amino-3-(((amino)(imino)methyl)amino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 146.15, + "LOGP": -2.1186299999999996, + "TPSA": 125.22000000000001, + "POPULARITY": 8.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CNC(=N)N)C(=O)O", + "INCHIKEY": "XNBJHKABANTVCP-UWTATZPHSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_morpholino", + "FULL_NAME": "(R)-2-Amino-3-morpholinopropanoic acid", + "IUPAC_CONDENSED": "D-Ala(morpholino)", + "IUPAC": "(2R)-2-amino-3-morpholin-4-ylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 174.2, + "LOGP": -1.269499999999999, + "TPSA": 75.78999999999999, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CN1(CCOCC1))C(=O)O", + "INCHIKEY": "XQBWWSOQRZVLPX-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyrazin2yl", + "FULL_NAME": "(2R)-2-amino-3-pyrazin-2-ylpropanoic acid", + "IUPAC_CONDENSED": "D-Ala(pyrazin-2-yl)", + "IUPAC": "(2R)-2-amino-3-(pyrazin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 167.16799999999998, + "LOGP": -0.569, + "TPSA": 89.10000000000001, + "POPULARITY": 9.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cnccn1))C(=O)O", + "INCHIKEY": "JNNCNURVELPUNP-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyrazol1yl", + "FULL_NAME": "3-(1H-Pyrazole-1-yl)-D-Alanine", + "IUPAC_CONDENSED": "D-Ala(pyrazol-1-yl)", + "IUPAC": "(2R)-2-amino-3-(1H-pyrazol-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 155.15699999999998, + "LOGP": -0.7050000000000005, + "TPSA": 81.14, + "POPULARITY": 6.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cn1(cccn1))C(=O)O", + "INCHIKEY": "PIGOPELHGLPKLL-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyrazol3yl", + "FULL_NAME": "(2R)-2-Amino-3-(1H-pyrazol-3-YL)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(pyrazol-3-yl)", + "IUPAC": "(2R)-2-amino-3-(1H-pyrazol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 155.15699999999998, + "LOGP": -0.6359000000000001, + "TPSA": 92.00000000000001, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc[nH]n1))C(=O)O", + "INCHIKEY": "VOWKMMDXKYIBPG-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyren1yl", + "FULL_NAME": "(2R)-2-amino-3-pyren-1-ylpropanoic acid", + "IUPAC_CONDENSED": "D-Ala(pyren-1-yl)", + "IUPAC": "(2R)-2-amino-3-pyren-1-ylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 289.334, + "LOGP": 3.538400000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc2(ccc3(cccc4(ccc1c2c34)))))C(=O)O", + "INCHIKEY": "VTMOPDBUZPBOPL-MRXNPFEDSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyrid2yl_5Me", + "FULL_NAME": "(R)-2-amino-3-(5-methylpyridin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(pyrid-2-yl(5-Me))", + "IUPAC": "(2R)-2-amino-3-(5-methylpyridin-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 180.20699999999997, + "LOGP": 0.3444200000000001, + "TPSA": 76.21, + "POPULARITY": 3.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C)cn1))C(=O)O", + "INCHIKEY": "KGYQCBBDLIEYEA-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyrid3yl_6OMe", + "FULL_NAME": "(2R)-2-Amino-3-(6-methoxypyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(pyrid-3-yl(6-OMe))", + "IUPAC": "(2R)-2-amino-3-(6-methoxypyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 196.20599999999996, + "LOGP": 0.044599999999999695, + "TPSA": 85.44000000000001, + "POPULARITY": 3.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OC)nc1))C(=O)O", + "INCHIKEY": "VJKOXBUJHKCZEC-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyridazin3yl", + "FULL_NAME": "(R)-2-Amino-3-(pyridazin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(pyridazin-3-yl)", + "IUPAC": "(2R)-2-amino-3-(pyridazin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 167.16799999999998, + "LOGP": -0.569, + "TPSA": 89.10000000000001, + "POPULARITY": 3.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccnn1))C(=O)O", + "INCHIKEY": "BGMINVIHGGTWEC-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyrimid4yl", + "FULL_NAME": "(2R)-2-Amino-3-(pyrimidin-4-YL)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(pyrimid-4-yl)", + "IUPAC": "(2R)-2-amino-3-(pyrimidin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 167.16799999999998, + "LOGP": -0.569, + "TPSA": 89.10000000000001, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccncn1))C(=O)O", + "INCHIKEY": "VPAWHCGYWCVBBF-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyrimid5yl", + "FULL_NAME": "(2R)-2-amino-3-(pyrimidin-5-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(pyrimid-5-yl)", + "IUPAC": "(2R)-2-amino-3-pyrimidin-5-ylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 167.16799999999998, + "LOGP": -0.5690000000000004, + "TPSA": 89.10000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cncnc1))C(=O)O", + "INCHIKEY": "UFURPNJIXOBVRS-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_pyrimid5yl_2OMe", + "FULL_NAME": "D-Ala(pyrimid-5-yl(2-OMe))", + "IUPAC_CONDENSED": "D-Ala(pyrimid-5-yl(2-OMe))", + "IUPAC": "(2R)-2-amino-3-(2-methoxypyrimidin-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.194, + "LOGP": -0.5604, + "TPSA": 98.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cnc(OC)nc1))C(=O)O", + "INCHIKEY": "VEYAOPBCJJVULL-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_quinolin2yl", + "FULL_NAME": "(R)-2-(2-Quinolinylmethyl)glycine", + "IUPAC_CONDENSED": "D-Ala(quinolin-2-yl)", + "IUPAC": "(2R)-2-amino-3-(2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 216.23999999999998, + "LOGP": 1.1892, + "TPSA": 76.21, + "POPULARITY": 7.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc2(ccc1(ccccc1n2)))C(=O)O", + "INCHIKEY": "CRSSRGSNAKKNNI-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_quinolin3yl", + "FULL_NAME": "3-(3-quinolyl)-D-Alanine", + "IUPAC_CONDENSED": "D-Ala(quinolin-3-yl)", + "IUPAC": "(2R)-2-amino-3-(2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 216.23999999999998, + "LOGP": 1.1892000000000003, + "TPSA": 76.21, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc2(cnc1(ccccc1c2)))C(=O)O", + "INCHIKEY": "KWWSORXERGAEGJ-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_quinolin4yl", + "FULL_NAME": "(2R)-2-Amino-3-quinolin-4-ylpropanoic acid", + "IUPAC_CONDENSED": "D-Ala(quinolin-4-yl)", + "IUPAC": "(2R)-2-amino-3-(quinolin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 216.23999999999998, + "LOGP": 1.1892, + "TPSA": 76.21, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccnc2(ccccc12)))C(=O)O", + "INCHIKEY": "ZUYBRQWHZZVAHM-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_quinolin6yl", + "FULL_NAME": "(2R)-2-amino-3-(quinolin-6-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(quinolin-6-yl)", + "IUPAC": "(2R)-2-amino-3-(quinolin-6-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 216.23999999999998, + "LOGP": 1.1892, + "TPSA": 76.21, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc2(ccc1(ncccc1c2)))C(=O)O", + "INCHIKEY": "GVUXWMQJDJQMLK-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_quinolin6yl_2Me", + "FULL_NAME": "(2R)-2-amino-3-(2-methylquinolin-6-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(quinolin-6-yl(2-Me))", + "IUPAC": "(2R)-2-amino-3-(2-methylquinolin-6-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 230.267, + "LOGP": 1.4976200000000002, + "TPSA": 76.21, + "POPULARITY": 4.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc2(ccc1(nc(C)ccc1c2)))C(=O)O", + "INCHIKEY": "VTHJEFJVDSNDCV-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_quinolin8yl_5Br", + "FULL_NAME": "(2R)-2-amino-3-(5-bromoquinolin-8-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(quinolin-8-yl(5-Br))", + "IUPAC": "(2R)-2-amino-3-(7-bromo-2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-10-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 295.136, + "LOGP": 1.9517000000000002, + "TPSA": 76.21, + "POPULARITY": 2.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Br)c2(cccnc12)))C(=O)O", + "INCHIKEY": "ZMHJWHUUQABWFX-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_tBu", + "FULL_NAME": "(R)-2-Amino-4,4-dimethylpentanoic acid", + "IUPAC_CONDENSED": "D-Ala(tBu)", + "IUPAC": "(2R)-2-amino-4,4-dimethylpentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 17.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CC(C)(C)C)C(=O)O", + "INCHIKEY": "LPBSHGLDBQBSPI-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_tetrahydropyran4yl", + "FULL_NAME": "(2R)-2-amino-3-(oxan-4-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(tetrahydropyran-4-yl)", + "IUPAC": "(2R)-2-amino-3-(oxan-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 173.212, + "LOGP": 0.2149999999999998, + "TPSA": 72.55, + "POPULARITY": 5.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CC1(CCOCC1))C(=O)O", + "INCHIKEY": "JSHHRIISICNOLM-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_tetrazol5yl", + "FULL_NAME": "(R)-alpha-Amino-1H-tetrazole-5-propanoic Acid", + "IUPAC_CONDENSED": "D-Ala(tetrazol-5-yl)", + "IUPAC": "(2R)-2-amino-3-(2H-tetrazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 157.133, + "LOGP": -1.8459000000000003, + "TPSA": 117.78000000000002, + "POPULARITY": 2.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(nn[nH]n1))C(=O)O", + "INCHIKEY": "UHDMAEPGMOIEHH-UWTATZPHSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_thiazol5yl", + "FULL_NAME": "3-(1,3-Thiazol-5-yl)-D-alanine", + "IUPAC_CONDENSED": "D-Ala(thiazol-5-yl)", + "IUPAC": "(2R)-2-amino-3-(thiazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 172.20899999999997, + "LOGP": 0.09749999999999986, + "TPSA": 76.21, + "POPULARITY": 3.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cncs1))C(=O)O", + "INCHIKEY": "XEGDVXZYFYKJJR-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_thien2yl_3Br", + "FULL_NAME": "(2R)-2-amino-3-(3-bromothiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(thien-2-yl(3-Br))", + "IUPAC": "(2R)-2-amino-3-(3-bromothiophen-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 250.11699999999996, + "LOGP": 1.465, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(sccc1Br))C(=O)O", + "INCHIKEY": "LROMXNHLKPFYBJ-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_thien2yl_3Cl", + "FULL_NAME": "(2R)-2-amino-3-(3-chlorothiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(thien-2-yl(3-Cl))", + "IUPAC": "(2R)-2-amino-3-(3-chlorothiophen-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.66599999999997, + "LOGP": 1.3559, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(sccc1Cl))C(=O)O", + "INCHIKEY": "XQEDKUDVLNCBIW-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Ala_thien2yl_5Br", + "FULL_NAME": "(R)-2-amino-3-(5-bromothiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "D-Ala(thien-2-yl(5-Br))", + "IUPAC": "(2R)-2-amino-3-(5-bromothiophen-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 250.11699999999996, + "LOGP": 1.465, + "TPSA": 63.32000000000001, + "POPULARITY": 6.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Br)s1))C(=O)O", + "INCHIKEY": "LKORPMMOJAJYLC-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Asn_Me", + "FULL_NAME": "N4-Methyl-D-Asparagine", + "IUPAC_CONDENSED": "D-Asn(Me)", + "IUPAC": "(2R)-2-amino-3-(methylcarbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 146.146, + "LOGP": -1.4655999999999998, + "TPSA": 92.42, + "POPULARITY": 12.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CC(=O)NC)C(=O)O", + "INCHIKEY": "CFRMVEKWKKDNAH-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "D-Asn_Me2", + "FULL_NAME": "N4,N4-dimethyl-D-asparagine", + "IUPAC_CONDENSED": "D-Asn(Me2)", + "IUPAC": "(2R)-2-amino-3-(dimethylcarbamoyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 160.173, + "LOGP": -1.1233999999999995, + "TPSA": 83.63000000000001, + "POPULARITY": 11.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CC(=O)N(C)C)C(=O)O", + "INCHIKEY": "AHEBZPSPUGRPFZ-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "D-Asp-NH2", + "FULL_NAME": "(R)-3,4-diamino-4-oxobutanoic acid", + "IUPAC_CONDENSED": "D-Asp-NH2", + "IUPAC": "(3R)-3-amino-3-carbamoylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 132.119, + "LOGP": -1.7263000000000002, + "TPSA": 106.41000000000001, + "POPULARITY": 13.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(=O)N)CC(=O)O", + "INCHIKEY": "PMLJIHNCYNOQEQ-UWTATZPHSA-N" + }, + { + "PQ_SYMBOL": "D-Asp-OMe", + "FULL_NAME": "(R)-3-amino-4-methoxy-4-oxobutanoic acid", + "IUPAC_CONDENSED": "D-Asp-OMe", + "IUPAC": "(3R)-3-amino-3-(methoxycarbonyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 147.13, + "LOGP": -1.0385999999999997, + "TPSA": 89.62000000000002, + "POPULARITY": 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"N[C@H]([C@H](C)N)C(=O)O", + "INCHIKEY": "SXGMVGOVILIERA-STHAYSLISA-N" + }, + { + "PQ_SYMBOL": "D-Dap_3SMe_N3", + "FULL_NAME": "D-Dap(3S-Me,N3)", + "IUPAC_CONDENSED": "D-Dap(3S-Me,N3)", + "IUPAC": "(2R,3S)-2-amino-3-azidobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 144.13400000000001, + "LOGP": 0.09709999999999991, + "TPSA": 112.08, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]([C@H](C)N=[N+]=[N-])C(=O)O", + "INCHIKEY": "VFSRYBKOKKWXQW-STHAYSLISA-N" + }, + { + "PQ_SYMBOL": "D-Dap_CONH2", + "FULL_NAME": "D-Albizziin, 3-((aminocarbonyl)amino)-D-Alanine", + "IUPAC_CONDENSED": "D-Dap(CONH2)", + "IUPAC": "(2R)-2-amino-3-(carbamoylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 147.13400000000001, + "LOGP": -1.9333999999999998, + "TPSA": 118.44000000000001, + "POPULARITY": 8.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CNC(=O)N)C(=O)O", + "INCHIKEY": "GZYFIMLSHBLMKF-UWTATZPHSA-N" + }, 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"D-Dap(palmitoyl)", + "IUPAC": "(2R)-2-amino-3-(pentadecylcarbonylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 342.524, + "LOGP": 3.995800000000002, + "TPSA": 92.42, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CNC(=O)CCCCCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "GINVXRGMDPCNIE-QGZVFWFLSA-N" + }, + { + "PQ_SYMBOL": "D-Dip", + "FULL_NAME": "3,3-Diphenyl-D-Alanine", + "IUPAC_CONDENSED": "D-Dip", + "IUPAC": "(2R)-2-amino-3,3-diphenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 241.29, + "LOGP": 2.2304, + "TPSA": 63.32000000000001, + "POPULARITY": 19.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(c1(ccccc1))c2(ccccc2))C(=O)O", + "INCHIKEY": "PECGVEGMRUZOML-CQSZACIVSA-N" + }, + { + "PQ_SYMBOL": "D-Gla", + "FULL_NAME": "(R)-3-aminopropane-1,1,3-tricarboxylic acid", + "IUPAC_CONDENSED": "D-Gla", + "IUPAC": "(2R)-2-amino-4-carboxypentanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Glu", + "MOL_WT": 191.13899999999998, + "LOGP": -1.4261999999999997, + "TPSA": 137.92000000000002, + "POPULARITY": 6.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CC(C(=O)O)C(=O)O)C(=O)O", + "INCHIKEY": "UHBYWPGGCSDKFX-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "D-Gln_Bn", + "FULL_NAME": "(2R)-2-amino-5-(benzylamino)-5-oxopentanoic acid", + "IUPAC_CONDENSED": "D-Gln(Bn)", + "IUPAC": "(2R)-2-amino-5-(benzylamino)-5-oxopentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gln", + "MOL_WT": 236.27100000000002, + "LOGP": 0.4948999999999994, + "TPSA": 92.42, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCC(=O)NCc1(ccccc1))C(=O)O", + "INCHIKEY": "SCUJQBGQMWBTIG-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Gln_Me2", + "FULL_NAME": "N5,N5-dimethyl-D-glutamine", + "IUPAC_CONDENSED": "D-Gln(Me2)", + "IUPAC": "(2R)-2-amino-4-(dimethylcarbamoyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 174.2, + "LOGP": 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"SMILES": "N[C@@H](C(=O)OC)CCC(=O)O", + "INCHIKEY": "SEWIYICDCVPBEW-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "D-Glu_OBn", + "FULL_NAME": "D-Glutamic acid gamma-benzyl ester", + "IUPAC_CONDENSED": "D-Glu(OBn)", + "IUPAC": "(2R)-2-amino-4-(benzyloxycarbonyl)butanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 237.25500000000002, + "LOGP": 0.9218999999999999, + "TPSA": 89.62000000000002, + "POPULARITY": 7.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCC(=O)OCc1(ccccc1))C(=O)O", + "INCHIKEY": "BGGHCRNCRWQABU-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Glu_ODmab", + "FULL_NAME": "(R)-2-amino-5-(1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutoxy)-5-oxopentanoic acid", + "IUPAC_CONDENSED": "D-Glu(ODmab)", + "IUPAC": "(2R)-2-amino-4-(((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl)oxy)carbonyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Glu", + "MOL_WT": 353.41500000000013, + "LOGP": 1.9800999999999997, + "TPSA": 123.76, 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"JBQBFDPQDFDHEC-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_CO2H", + "FULL_NAME": "D-Aminomalonic acid", + "IUPAC_CONDENSED": "D-Gly(CO2H)", + "IUPAC": "2-aminopropanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 119.07599999999998, + "LOGP": -1.5171000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 7.1, + "PROTECTED": "FALSE", + "SMILES": "NC(C(=O)O)C(=O)O", + "INCHIKEY": "JINBYESILADKFW-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_adamantyl", + "FULL_NAME": "(R)-2-(Adamantan-1-yl)-2-aminoacetic acid", + "IUPAC_CONDENSED": "D-Gly(adamantyl)", + "IUPAC": "(2R)-2-(1-adamantyl)-2-aminoacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 209.28899999999993, + "LOGP": 1.6147, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C32(CC1(CC(CC(C1)C2)C3)))C(=O)O", + "INCHIKEY": "NJRFVURYVWPLKB-SPPFVYQKSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_allyl", + "FULL_NAME": "D-Allylglycine", + "IUPAC_CONDENSED": "D-Gly(allyl)", + "IUPAC": "(2R)-2-aminopent-4-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 115.13199999999999, + "LOGP": -0.025600000000000345, + "TPSA": 63.32000000000001, + "POPULARITY": 20.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CC=C)C(=O)O", + "INCHIKEY": "WNNNWFKQCKFSDK-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_benzofuran2yl", + "FULL_NAME": "(R)-2-Amino-2-(benzofuran-2-YL)acetic acid", + "IUPAC_CONDENSED": "D-Gly(benzofuran-2-yl)", + "IUPAC": "(2R)-2-amino-2-(1-benzofuran-2-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 191.18599999999995, + "LOGP": 1.5172, + "TPSA": 76.46, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c2(cc1(ccccc1o2)))C(=O)O", + "INCHIKEY": "PQSKXCUSMBAOPA-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_bicyclo111pentylmethyl", + "FULL_NAME": "(R)-2-amino-3-(bicyclo[1.1.1]pentan-1-yl)propanoic acid", + 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"(2R)-2-amino-2-cycloheptylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 4.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C1(CCCCCC1))C(=O)O", + "INCHIKEY": "GMLQOIMQMLOTNY-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_cPent", + "FULL_NAME": "(R)-2-Amino-2-cyclopentylacetic acid", + "IUPAC_CONDENSED": "D-Gly(cPent)", + "IUPAC": "(2R)-2-amino-2-cyclopentylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 17.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C1(CCCC1))C(=O)O", + "INCHIKEY": "XBPKRVHTESHFAA-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_cPr", + "FULL_NAME": "D-Cyclopropylglycine", + "IUPAC_CONDENSED": "D-Gly(cPr)", + "IUPAC": "(2R)-2-amino-2-cyclopropylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 115.13199999999999, 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17.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C2(Cc1(ccccc1C2)))C(=O)O", + "INCHIKEY": "GUDHMDVRURNAHL-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_naphth2yl", + "FULL_NAME": "(R)-Amino-naphthalen-2-YL-acetic acid", + "IUPAC_CONDENSED": "D-Gly(naphth-2-yl)", + "IUPAC": "(2R)-2-amino-2-naphthalen-2-ylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 201.22499999999997, + "LOGP": 1.9242000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c2(ccc1(ccccc1c2)))C(=O)O", + "INCHIKEY": "XAJPMFUAJFQIIT-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_tetrahydropyran4yl", + "FULL_NAME": "(R)-2-amino-2-(tetrahydro-2H-pyran-4-yl)acetic acid", + "IUPAC_CONDENSED": "D-Gly(tetrahydropyran-4-yl)", + "IUPAC": "(2R)-2-amino-2-(oxan-4-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 159.185, + "LOGP": -0.17510000000000053, + "TPSA": 72.55, + "POPULARITY": 6.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C1(CCOCC1))C(=O)O", + "INCHIKEY": "XLZJPHKIECMDPG-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_thien2yl", + "FULL_NAME": "D-alpha-(2-Thienyl)glycine", + "IUPAC_CONDENSED": "D-Gly(thien-2-yl)", + "IUPAC": "(2S)-2-amino-2-(thiophen-2-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 157.194, + "LOGP": 0.8325000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 8.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(cccs1))C(=O)O", + "INCHIKEY": "XLMSKXASROPJNG-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_thien3yl", + "FULL_NAME": "D-alpha-(3-Thienyl)glycine", + "IUPAC_CONDENSED": "D-Gly(thien-3-yl)", + "IUPAC": "(2R)-2-amino-2-(thiophen-3-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 157.194, + "LOGP": 0.8325000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 6.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccsc1))C(=O)O", + "INCHIKEY": "BVGBBSAQOQTNGF-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Gly_vinyl", + "FULL_NAME": "D-Vinylglycine", + "IUPAC_CONDENSED": "D-Gly(vinyl)", + "IUPAC": "(2R)-2-aminobut-3-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 101.10499999999999, + "LOGP": -0.41570000000000024, + "TPSA": 63.32000000000001, + "POPULARITY": 10.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C=C)C(=O)O", + "INCHIKEY": "RQVLGLPAZTUBKX-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "D-Hcy", + "FULL_NAME": "Homo-D-Cysteine", + "IUPAC_CONDENSED": "D-Hcy", + "IUPAC": "(2R)-2-amino-4-sulfanylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 135.188, + "LOGP": -0.28180000000000033, + "TPSA": 63.32000000000001, + "POPULARITY": 25.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCS)C(=O)O", + "INCHIKEY": "FFFHZYDWPBMWHY-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "D-His_1Bn", + "FULL_NAME": "(2R)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "D-His(1-Bn)", + "IUPAC": "(2R)-2-amino-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "His", + "MOL_WT": 245.282, + "LOGP": 0.8857999999999997, + "TPSA": 81.14, + "POPULARITY": 7.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cn(cn1)Cc2(ccccc2)))C(=O)O", + "INCHIKEY": "NMXSWQMJOZUQKY-GFCCVEGCSA-N" + }, + { + "PQ_SYMBOL": "D-His_1Me", + "FULL_NAME": "1-Methyl-D-histidine", + "IUPAC_CONDENSED": "D-His(1-Me)", + "IUPAC": "(2R)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "His", + "MOL_WT": 169.184, + "LOGP": -0.6255000000000002, + "TPSA": 81.14, + "POPULARITY": 7.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cn(C)cn1))C(=O)O", + "INCHIKEY": "BRMWTNUJHUMWMS-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-His_2OH", + "FULL_NAME": "(2R)-2-amino-3-(2-hydroxy-1H-imidazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "D-His(2-OH)", + "IUPAC": "(2R)-2-amino-3-(2-hydroxy-1H-imidazol-4-yl)propanoic acid", + 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"PQ_SYMBOL": "D-Iva_prop2ynyl", + "FULL_NAME": "(2R)-2-amino-2-methylhept-6-ynoic acid", + "IUPAC_CONDENSED": "D-Iva(prop-2-ynyl)", + "IUPAC": "(2R)-2-amino-2-methylhept-6-ynoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 155.197, + "LOGP": 0.5918999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@](C)(CCCC#C)C(=O)O", + "INCHIKEY": "XDTDZXZZJXVVOL-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Leu-OMe", + "FULL_NAME": "D-Leucine methyl ester", + "IUPAC_CONDENSED": "D-Leu-OMe", + "IUPAC": "methyl (2R)-2-amino-4-methylpentanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 145.20199999999997, + "LOGP": 0.5327999999999997, + "TPSA": 52.32000000000001, + "POPULARITY": 14.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(=O)OC)CC(C)C", + "INCHIKEY": "QVDXUKJJGUSGLS-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Leu_3ROH", + "FULL_NAME": "87421-24-7", + "IUPAC_CONDENSED": "D-Leu(3R-OH)", 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"D-Lys(DOTA)", + "IUPAC": "(2R)-2-amino-6-((4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)methylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 532.5950000000005, + "LOGP": -2.8397999999999923, + "TPSA": 217.27999999999997, + "POPULARITY": 3.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O", + "INCHIKEY": "JCEJITBDLXNFBI-QGZVFWFLSA-N" + }, + { + "PQ_SYMBOL": "D-Lys_Me", + "FULL_NAME": "D-N-epsilon-Methyllysine", + "IUPAC_CONDENSED": "D-Lys(Me)", + "IUPAC": "(2R)-2-amino-6-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 160.217, + "LOGP": -0.21200000000000047, + "TPSA": 75.35, + "POPULARITY": 14.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCCCNC)C(=O)O", + "INCHIKEY": "PQNASZJZHFPQLE-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Lys_Me2", + "FULL_NAME": "D-N-epsilon-Dimethyllysine", + "IUPAC_CONDENSED": "D-Lys(Me2)", + "IUPAC": "(2R)-2-amino-6-(dimethylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 174.244, + "LOGP": 0.13020000000000004, + "TPSA": 66.56, + "POPULARITY": 11.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCCCN(C)C)C(=O)O", + "INCHIKEY": "XXEWFEBMSGLYBY-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Lys_N6Gly", + "FULL_NAME": "(2R)-2-amino-6-[(2-aminoacetyl)amino]hexanoic acid", + "IUPAC_CONDENSED": "D-Lys(N6-Gly)", + "IUPAC": "(2R)-2-amino-6-[(2-aminoacetyl)amino]hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 203.242, + "LOGP": -1.3564999999999978, + "TPSA": 118.44000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCCCNC(=O)CN)C(=O)O", + "INCHIKEY": "YOYBPHLYMUAKGZ-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Lys_acetyl", + "FULL_NAME": "(2R)-6-acetamido-2-aminohexanoic acid", + "IUPAC_CONDENSED": "D-Lys(acetyl)", + "IUPAC": "(2R)-6-acetamido-2-aminohexanoic acid", 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cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 148.231, + "LOGP": -0.4479000000000002, + "TPSA": 69.11, + "POPULARITY": 11.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(=O)N)CCSC", + "INCHIKEY": "GSYTVXOARWSQSV-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "D-Met_O2", + "FULL_NAME": "D-Methionine Sulfone", + "IUPAC_CONDENSED": "D-Met(O2)", + "IUPAC": "(2R)-2-amino-4-(methylsulfonyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 181.213, + "LOGP": -1.167, + "TPSA": 97.46000000000001, + "POPULARITY": 7.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCS(=O)(=O)C)C(=O)O", + "INCHIKEY": "UCUNFLYVYCGDHP-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "D-Met_SO", + "FULL_NAME": "(2R)-2-amino-4-[(S)-methanesulfinyl]butanoic acid", + "IUPAC_CONDENSED": "D-Met(S-O)", + "IUPAC": "(2R)-2-amino-4-((S)-methylsulfinyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 165.214, + "LOGP": -0.8331000000000004, + "TPSA": 80.39, + 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"D-Phe(2,3-diCl)", + "IUPAC": "(2R)-2-amino-3-(2,3-dichlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.08199999999997, + "LOGP": 1.9478000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 5.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(Cl)c1Cl))C(=O)O", + "INCHIKEY": "NVDAAIHKUHFKOL-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_23diF", + "FULL_NAME": "2,3-Difluoro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2,3-diF)", + "IUPAC": "(2R)-2-amino-3-(2,3-difluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, + "TPSA": 63.32000000000001, + "POPULARITY": 6.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(F)c1F))C(=O)O", + "INCHIKEY": "KSUXKFDPNKLPHX-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_23diMe", + "FULL_NAME": "(R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2,3-diMe)", + "IUPAC": "(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.25784, + "TPSA": 63.32000000000001, + "POPULARITY": 5.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(C)c1C))C(=O)O", + "INCHIKEY": "YOOQLMVNYYJZEI-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_23diOMe", + "FULL_NAME": "2,3-Dimethoxy-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2,3-diOMe)", + "IUPAC": "(2R)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 225.24399999999994, + "LOGP": 0.6581999999999999, + "TPSA": 81.78, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(OC)c1OC))C(=O)O", + "INCHIKEY": "JVBIWFOSWSUQAY-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_24_5triF", + "FULL_NAME": "2,4,5-Trifluoro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2,4,5-triF)", + "IUPAC": "(2R)-2-amino-3-(2,4,5-trifluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 219.16199999999998, + "LOGP": 1.0583000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 6.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(F)c(F)cc1F))C(=O)O", + "INCHIKEY": "SWJFYJHCOWRRLR-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_24diCl", + "FULL_NAME": "2,4-dichloro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2,4-diCl)", + "IUPAC": "(2R)-2-amino-3-(2,4-dichlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 11.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Cl)cc1Cl))C(=O)O", + "INCHIKEY": "GWHQTNKPTXDNRM-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_24diF", + "FULL_NAME": "2,4-Difluoro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2,4-diF)", + "IUPAC": "(2R)-2-amino-3-(2,4-difluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, + "TPSA": 63.32000000000001, + "POPULARITY": 6.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(F)cc1F))C(=O)O", + "INCHIKEY": "UEFLPVKMPDEMFW-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_24diMe", + "FULL_NAME": "2,4-dimethyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2,4-diMe)", + "IUPAC": "(2R)-2-amino-3-(2,4-dimethylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.25784, + "TPSA": 63.32000000000001, + "POPULARITY": 11.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C)cc1C))C(=O)O", + "INCHIKEY": "ZEWXVRJSLTXWON-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_24diNO2", + "FULL_NAME": "(R)-2-amino-3-(2,4-dinitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2,4-diNO2)", + "IUPAC": "(2R)-2-amino-3-(2,4-dinitrophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 255.18599999999995, + "LOGP": 0.45739999999999975, + "TPSA": 149.6, + "POPULARITY": 5.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1[N+](=O)[O-])[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "LLVUHQYJZJUDAM-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_25diCl", + "FULL_NAME": "2,5-Dichloro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2,5-diCl)", + "IUPAC": "(2R)-2-amino-3-(2,5-dichlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478, + "TPSA": 63.32000000000001, + "POPULARITY": 5.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(Cl)ccc1Cl))C(=O)O", + "INCHIKEY": "SDKIMTATYJGPBJ-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_25diF", + "FULL_NAME": "2,5-Difluoro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2,5-diF)", + "IUPAC": "(2R)-2-amino-3-(2,5-difluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, + "TPSA": 63.32000000000001, + "POPULARITY": 5.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(F)ccc1F))C(=O)O", + "INCHIKEY": "YHYQITHAFYELNW-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_26diCl", + "FULL_NAME": "(R)-2-Amino-3-(2,6-dichlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2,6-diCl)", + "IUPAC": "(2R)-2-amino-3-(2,6-dichlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c(Cl)cccc1Cl))C(=O)O", + "INCHIKEY": "LWFYNRYRKMEIIJ-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_26diF", + "FULL_NAME": "2,6-Difluoro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2,6-diF)", + "IUPAC": "(2R)-2-amino-3-(2,6-difluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, + "TPSA": 63.32000000000001, + "POPULARITY": 6.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c(F)cccc1F))C(=O)O", + "INCHIKEY": "RFOVYDPRGDZBLJ-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2Br", + "FULL_NAME": "(R)-2-amino-3-(2-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-Br)", + "IUPAC": "(2R)-2-amino-3-(2-bromophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 244.08799999999997, + "LOGP": 1.4035000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 6.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1Br))C(=O)O", + "INCHIKEY": "JFVLNTLXEZDFHW-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2Br_5Cl", + "FULL_NAME": "2-Bromo-5-chloro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-Br,5-Cl)", + "IUPAC": "(2R)-2-amino-3-(2-bromo-5-chlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 278.533, + "LOGP": 2.0568999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(Cl)ccc1Br))C(=O)O", + "INCHIKEY": "RYHYLIBAKNJBHR-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2CF3", + "FULL_NAME": "2-(trifluoromethyl)-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-CF3)", + "IUPAC": "(2R)-2-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 233.18899999999994, + "LOGP": 1.6598000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1C(F)(F)F))C(=O)O", + "INCHIKEY": "IOABLDGLYOGEHY-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2CN", + "FULL_NAME": "2-Cyano-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-CN)", + "IUPAC": "(2R)-2-amino-3-(2-(nitrilomethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 190.20199999999997, + "LOGP": 0.5126799999999998, + "TPSA": 87.11, + "POPULARITY": 8.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1C#N))C(=O)O", + "INCHIKEY": "OCDHPLVCNWBKJN-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2CONH2", + "FULL_NAME": "(R)-2-amino-3-(2-carbamoylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-CONH2)", + "IUPAC": "(2R)-2-amino-3-(2-carbamoylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 208.21699999999996, + "LOGP": -0.2601000000000003, + "TPSA": 106.41000000000001, + "POPULARITY": 5.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1C(=O)N))C(=O)O", + "INCHIKEY": "QDQWGGPXZQIUPR-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2Cl", + "FULL_NAME": "2-chloro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-Cl)", + "IUPAC": "(2R)-2-amino-3-(2-chlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 199.63699999999994, + "LOGP": 1.2944000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 18.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1Cl))C(=O)O", + "INCHIKEY": "CVZZNRXMDCOHBG-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2Cl_4F", + "FULL_NAME": "2-Chloro-4-Fluoro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-Cl,4-F)", + "IUPAC": "(2R)-2-amino-3-(2-chloro-4-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 217.62699999999998, + "LOGP": 1.4335000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(F)cc1Cl))C(=O)O", + "INCHIKEY": "BCUFAMXOPAUSIP-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2Cl_5Br", + "FULL_NAME": "(R)-2-amino-3-(5-bromo-2-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-Cl,5-Br)", + "IUPAC": "(2R)-2-amino-3-(5-bromo-2-chlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 278.533, + "LOGP": 2.0569, + "TPSA": 63.32000000000001, + "POPULARITY": 4.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(Br)ccc1Cl))C(=O)O", + "INCHIKEY": "WHUPPRGZWKRSEB-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F", + "FULL_NAME": "2-fluoro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-F)", + "IUPAC": "(2R)-2-amino-3-(2-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 183.18199999999996, + "LOGP": 0.7801000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 18.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1F))C(=O)O", + "INCHIKEY": "NYCRCTMDYITATC-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_3Br", + "FULL_NAME": "3-Bromo-2-fluoro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-F,3-Br)", + "IUPAC": "(2R)-2-amino-3-(3-bromo-2-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 262.0779999999999, + "LOGP": 1.5426000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(Br)c1F))C(=O)O", + "INCHIKEY": "NCVNNIXBBJHQSW-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_3Cl", + "FULL_NAME": "(R)-2-Amino-3-(3-chloro-2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-F,3-Cl)", + "IUPAC": "(2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 217.62699999999995, + "LOGP": 1.4335000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 10.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(Cl)c1F))C(=O)O", + "INCHIKEY": "LSZBXQYJHCORIE-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_3Me", + "FULL_NAME": "2-Fluoro-3-methyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-F,3-Me)", + "IUPAC": "(2R)-2-amino-3-(2-fluoro-3-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(C)c1F))C(=O)O", + "INCHIKEY": "JNSVFBLXKMOJKT-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_4Br", + "FULL_NAME": "(2R)-2-amino-3-(4-bromo-2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-F,4-Br)", + "IUPAC": "(2R)-2-amino-3-(4-bromo-2-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 262.0779999999999, + "LOGP": 1.5426000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Br)cc1F))C(=O)O", + "INCHIKEY": "MQJFVIRBPSXVRP-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_4CF3", + "FULL_NAME": "2-Fluoro-4-trifluoromethyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-F,4-CF3)", + "IUPAC": "(2R)-2-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 251.17899999999992, + "LOGP": 1.7989000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1F)C(F)(F)F))C(=O)O", + "INCHIKEY": "OMTZLRBOGCVOEM-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_4Cl", + "FULL_NAME": "2-Fluoro-4-Chloro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-F,4-Cl)", + "IUPAC": "(2R)-2-amino-3-(4-chloro-2-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 217.62699999999998, + "LOGP": 1.4335000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Cl)cc1F))C(=O)O", + "INCHIKEY": "ZPMGQOHZMMWUAT-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_4Me", + "FULL_NAME": "2-Fluoro-4-methyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-F,4-Me)", + "IUPAC": "(2R)-2-amino-3-(2-fluoro-4-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C)cc1F))C(=O)O", + "INCHIKEY": "ZWMXOQFVRKESMD-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_5Br", + "FULL_NAME": "(R)-2-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-F,5-Br)", + "IUPAC": "(2R)-2-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 262.078, + "LOGP": 1.5426000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(Br)ccc1F))C(=O)O", + "INCHIKEY": "BYTRLZMUWHKJRH-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_5Me", + "FULL_NAME": "2-Fluoro-5-methyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-F,5-Me)", + "IUPAC": "(2R)-2-amino-3-(2-fluoro-5-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(C)ccc1F))C(=O)O", + "INCHIKEY": "MRFDPLGHSYYFHU-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_5OH", + "FULL_NAME": "(2R)-2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-F,5-OH)", + "IUPAC": "(2R)-2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 199.18099999999995, + "LOGP": 0.48570000000000013, + "TPSA": 83.55, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(O)ccc1F))C(=O)O", + "INCHIKEY": "YTYMWTLCTJSNDC-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2F_5OMe", + "FULL_NAME": "(2R)-2-amino-3-(2-fluoro-5-methoxy-phenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-F,5-OMe)", + "IUPAC": "(2R)-2-amino-3-(2-fluoro-5-methoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 213.20799999999997, + "LOGP": 0.7887000000000002, + "TPSA": 72.55, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(OC)ccc1F))C(=O)O", + "INCHIKEY": "NSVKCUZIZFGPFX-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2I", + "FULL_NAME": "(R)-2-amino-3-(2-iodophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-I)", + "IUPAC": "(2R)-2-amino-3-(2-iodophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 291.088, + "LOGP": 1.2456000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 4.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1I))C(=O)O", + "INCHIKEY": "BKXVGLPBXYBDDM-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2Me", + "FULL_NAME": "2-Methyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-Me)", + "IUPAC": "(2R)-2-amino-3-(2-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 0.9494199999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 16.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1C))C(=O)O", + "INCHIKEY": "NHBKDLSKDKUGSB-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2MeNH2", + "FULL_NAME": "(R)-2-amino-3-(2-(aminomethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-MeNH2)", + "IUPAC": "(2R)-2-amino-3-(2-(aminomethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.09970000000000018, + "TPSA": 89.34, + "POPULARITY": 7.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1CN))C(=O)O", + "INCHIKEY": "RDAKEAJYLGZEEA-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2Me_3F", + "FULL_NAME": "3-Fluoro-2-methyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-Me,3-F)", + "IUPAC": "(2R)-2-amino-3-(3-fluoro-2-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(F)c1C))C(=O)O", + "INCHIKEY": "GTXNGJQJNNNKGD-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2Me_4F", + "FULL_NAME": "(R)-2-Amino-3-(4-fluoro-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-Me,4-F)", + "IUPAC": "(2R)-2-amino-3-(4-fluoro-2-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(F)cc1C))C(=O)O", + "INCHIKEY": "WDSUDTPFZZINJC-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2Me_5Cl", + "FULL_NAME": "5-Chloro-2-methyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-Me,5-Cl)", + "IUPAC": "(2R)-2-amino-3-(5-chloro-2-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 213.664, + "LOGP": 1.6028200000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(Cl)ccc1C))C(=O)O", + "INCHIKEY": "XOJPGEIIQISZFF-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2NO2", + "FULL_NAME": "2-Nitro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-NO2)", + "IUPAC": "(2R)-2-amino-3-(2-nitrophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 210.18899999999994, + "LOGP": 0.5492000000000001, + "TPSA": 106.46, + "POPULARITY": 8.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "SDZGVFSSLGTJAJ-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2OCF3", + "FULL_NAME": "(2R)-2-Amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-OCF3)", + "IUPAC": "(2R)-2-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 249.18799999999993, + "LOGP": 1.5396000000000003, + "TPSA": 72.55, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1OC(F)(F)F))C(=O)O", + "INCHIKEY": "ILPKLBNKYRAICX-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2OH", + "FULL_NAME": "2-Hydroxy-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(2-OH)", + "IUPAC": "(2R)-2-amino-3-(2-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 181.19099999999997, + "LOGP": 0.3466, + "TPSA": 83.55, + "POPULARITY": 9.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1O))C(=O)O", + "INCHIKEY": "WRFPVMFCRNYQNR-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_2OMe", + "FULL_NAME": "(R)-2-amino-3-(2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(2-OMe)", + "IUPAC": "(2R)-2-amino-3-(2-methoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 195.21799999999996, + "LOGP": 0.6496, + "TPSA": 72.55, + "POPULARITY": 7.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1OC))C(=O)O", + "INCHIKEY": "SEUPQWHWULSGJC-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_34_5triF", + "FULL_NAME": "3,4,5-trifluoro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3,4,5-triF)", + "IUPAC": "(2R)-2-amino-3-(3,4,5-trifluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 219.16199999999998, + "LOGP": 1.0583000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 11.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(F)c(F)c(F)c1))C(=O)O", + "INCHIKEY": "SFKCVRLOYOHGFK-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_34diCl", + "FULL_NAME": "3,4-Dichloro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3,4-diCl)", + "IUPAC": "(2R)-2-amino-3-(3,4-dichlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478, + "TPSA": 63.32000000000001, + "POPULARITY": 12.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Cl)c(Cl)c1))C(=O)O", + "INCHIKEY": "NRCSJHVDTAAISV-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_34diF", + "FULL_NAME": "3,4-Difluoro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3,4-diF)", + "IUPAC": "(2R)-2-amino-3-(3,4-difluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, + "TPSA": 63.32000000000001, + "POPULARITY": 12.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(F)c(F)c1))C(=O)O", + "INCHIKEY": "PRAWYXDDKCVZTL-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_34diMe", + "FULL_NAME": "3,4-Dimethyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3,4-diMe)", + "IUPAC": "(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.25784, + "TPSA": 63.32000000000001, + "POPULARITY": 7.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C)c(C)c1))C(=O)O", + "INCHIKEY": "PHTDECHKNDJYMG-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_34diOMe", + "FULL_NAME": "(2R)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3,4-diOMe)", + "IUPAC": "(2R)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 225.24399999999997, + "LOGP": 0.6581999999999999, + "TPSA": 81.78, + "POPULARITY": 11.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OC)c(OC)c1))C(=O)O", + "INCHIKEY": "VWTFNYVAFGYEKI-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_35diCl", + "FULL_NAME": "3,5-Dichloro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3,5-diCl)", + "IUPAC": "(2R)-2-amino-3-(3,5-dichlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478, + "TPSA": 63.32000000000001, + "POPULARITY": 5.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(Cl)cc(Cl)c1))C(=O)O", + "INCHIKEY": "UAODYKLBUMXKDC-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_35diF", + "FULL_NAME": "3,5-Difluoro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3,5-diF)", + "IUPAC": "(2R)-2-amino-3-(3,5-difluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, + "TPSA": 63.32000000000001, + "POPULARITY": 7.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(F)cc(F)c1))C(=O)O", + "INCHIKEY": "QFGMPXZFCIHYIR-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_35diOMe", + "FULL_NAME": "3,5-Dimethoxy-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3,5-diOMe)", + "IUPAC": "(2R)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 225.24399999999997, + "LOGP": 0.6581999999999999, + "TPSA": 81.78, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(OC)cc(OC)c1))C(=O)O", + "INCHIKEY": "RGJFWLUOTAIYGQ-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Br", + "FULL_NAME": "(2R)-2-azanyl-3-(3-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-Br)", + "IUPAC": "(2R)-2-amino-3-(3-bromophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 244.08799999999997, + "LOGP": 1.4035000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 11.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(Br)c1))C(=O)O", + "INCHIKEY": "GDMOHOYNMWWBAU-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Br_4F", + "FULL_NAME": "(R)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-Br,4-F)", + "IUPAC": "(2R)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 262.078, + "LOGP": 1.5426000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(F)c(Br)c1))C(=O)O", + "INCHIKEY": "FZVFOEFLGCXXCP-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3CF3", + "FULL_NAME": "3-Trifluoromethyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-CF3)", + "IUPAC": "(2R)-2-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 233.18899999999994, + "LOGP": 1.6598000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 12.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "BURBNIPKSRJAIQ-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3CN", + "FULL_NAME": "3-Cyano-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-CN)", + "IUPAC": "(2R)-2-amino-3-(3-(nitrilomethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 190.20199999999997, + "LOGP": 0.5126800000000002, + "TPSA": 87.11, + "POPULARITY": 8.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(C#N)c1))C(=O)O", + "INCHIKEY": "ZHUOMTMPTNZOJE-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3CONH2", + "FULL_NAME": "(R)-2-amino-3-(3-carbamoylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-CONH2)", + "IUPAC": "(2R)-2-amino-3-(3-carbamoylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 208.21699999999996, + "LOGP": -0.2601000000000003, + "TPSA": 106.41000000000001, + "POPULARITY": 5.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(c1)C(=O)N))C(=O)O", + "INCHIKEY": "NUHHYFSZGZXEGU-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Cl", + "FULL_NAME": "3-Chloro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-Cl)", + "IUPAC": "(2R)-2-amino-3-(3-chlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 199.63699999999997, + "LOGP": 1.2944000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 22.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "JJDJLFDGCUYZMN-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Cl_4Br", + "FULL_NAME": "4-Bromo-3-chloro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-Cl,4-Br)", + "IUPAC": "(2R)-2-amino-3-(4-bromo-3-chlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 278.53299999999996, + "LOGP": 2.0568999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Br)c(Cl)c1))C(=O)O", + "INCHIKEY": "UVYYZJNXPYEHML-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Cl_4Me", + "FULL_NAME": "3-Chloro-4-Methyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-Cl,4-Me)", + "IUPAC": "(2R)-2-amino-3-(3-chloro-4-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 213.664, + "LOGP": 1.6028200000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 4.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C)c(Cl)c1))C(=O)O", + "INCHIKEY": "AMMKDLMOXARMLH-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Cl_4OMe", + "FULL_NAME": "(R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-Cl,4-OMe)", + "IUPAC": "(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 229.66299999999998, + "LOGP": 1.303, + "TPSA": 72.55, + "POPULARITY": 7.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OC)c(Cl)c1))C(=O)O", + "INCHIKEY": "FVFCTFGTAWTEIF-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Et", + "FULL_NAME": "3-Ethyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-Et)", + "IUPAC": "(2R)-2-amino-3-(3-ethylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.2034000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 7.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(c1)CC))C(=O)O", + "INCHIKEY": "VBHQPSVGLVGLLD-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3F", + "FULL_NAME": "3-fluoro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-F)", + "IUPAC": "(2R)-2-amino-3-(3-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 183.182, + "LOGP": 0.7801000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 13.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "VWHRYODZTDMVSS-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3F_4Br", + "FULL_NAME": "4-Bromo-3-fluoro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-F,4-Br)", + "IUPAC": "(2R)-2-amino-3-(4-bromo-3-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 262.0779999999999, + "LOGP": 1.5426000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Br)c(F)c1))C(=O)O", + "INCHIKEY": "KNQZVZHVJCIMTL-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3F_4Cl", + "FULL_NAME": "(2R)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-F,4-Cl)", + "IUPAC": "(2R)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 217.62699999999998, + "LOGP": 1.4335000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Cl)c(F)c1))C(=O)O", + "INCHIKEY": "GARTVDUTCAAMSC-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3F_4Me", + "FULL_NAME": "3-Fluoro-4-Methyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-F,4-Me)", + "IUPAC": "(2R)-2-amino-3-(3-fluoro-4-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C)c(F)c1))C(=O)O", + "INCHIKEY": "MUTNDIMQYVVGMX-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3F_4OMe", + "FULL_NAME": "(R)-2-amino-3-(3-fluoro-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-F,4-OMe)", + "IUPAC": "(2R)-2-amino-3-(3-fluoro-4-methoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 213.20799999999997, + "LOGP": 0.7887000000000002, + "TPSA": 72.55, + "POPULARITY": 5.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OC)c(F)c1))C(=O)O", + "INCHIKEY": "ZESXBIYTDJAZSP-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3F_5Br", + "FULL_NAME": "3-Bromo-5-fluoro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-F,5-Br)", + "IUPAC": "(2R)-2-amino-3-(3-bromo-5-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 262.078, + "LOGP": 1.5426000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(F)cc(Br)c1))C(=O)O", + "INCHIKEY": "FUHSSCCQGTWFBQ-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3I", + "FULL_NAME": "(R)-2-amino-3-(3-iodophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-I)", + "IUPAC": "(2R)-2-amino-3-(3-iodophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 291.088, + "LOGP": 1.2456000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 8.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(I)c1))C(=O)O", + "INCHIKEY": "BABTYIKKTLTNRX-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Me", + "FULL_NAME": "3-Methyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-Me)", + "IUPAC": "(2R)-2-amino-3-(3-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 0.9494199999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 11.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(C)c1))C(=O)O", + "INCHIKEY": "JZRBSTONIYRNRI-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3MeNH2", + "FULL_NAME": "3-Aminomethyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-MeNH2)", + "IUPAC": "(2R)-2-amino-3-(3-(aminomethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.09970000000000018, + "TPSA": 89.34, + "POPULARITY": 7.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(c1)CN))C(=O)O", + "INCHIKEY": "YBVDQQQEPCEKPR-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Me_4Br", + "FULL_NAME": "4-Bromo-3-methyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-Me,4-Br)", + "IUPAC": "(2R)-2-amino-3-(4-bromo-3-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.71192, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Br)c(C)c1))C(=O)O", + "INCHIKEY": "HBRQTRZUFXTRBO-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Me_4F", + "FULL_NAME": "4-Fluoro-3-methyl-d-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-Me,4-F)", + "IUPAC": "(2R)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.08852, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(F)c(C)c1))C(=O)O", + "INCHIKEY": "HOWVSUISKZHSBP-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Me_4OMe", + "FULL_NAME": "(R)-2-amino-3-(4-methoxy-3-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-Me,4-OMe)", + "IUPAC": "(2R)-2-amino-3-(4-methoxy-3-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9580199999999999, + "TPSA": 72.55, + "POPULARITY": 6.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OC)c(C)c1))C(=O)O", + "INCHIKEY": "DXGNDDYTXLSPCE-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3NO2", + "FULL_NAME": "3-Nitro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-NO2)", + "IUPAC": "(2R)-2-amino-3-(3-nitrophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 210.18899999999994, + "LOGP": 0.5492000000000001, + "TPSA": 106.46, + "POPULARITY": 9.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "YTHDRUZHNYKZGF-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3OCF3", + "FULL_NAME": "(R)-2-amino-3-(3-(trifluoromethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-OCF3)", + "IUPAC": "(2R)-2-amino-3-(3-((trifluoromethyl)oxy)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 249.18799999999993, + "LOGP": 1.5396, + "TPSA": 72.55, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(OC(F)(F)F)c1))C(=O)O", + "INCHIKEY": "NIONQVYUGGCUHI-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3OEt", + "FULL_NAME": "3-Ethoxy-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-OEt)", + "IUPAC": "(2R)-2-amino-3-(3-ethoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999995, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(OCC)c1))C(=O)O", + "INCHIKEY": "SEYVYCRBBASCRX-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3OH", + "FULL_NAME": "3-Hydroxy-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-OH)", + "IUPAC": "(2R)-2-amino-3-(3-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 181.19099999999997, + "LOGP": 0.3466, + "TPSA": 83.55, + "POPULARITY": 10.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(O)c1))C(=O)O", + "INCHIKEY": "JZKXXXDKRQWDET-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3OMe", + "FULL_NAME": "3-Methoxy-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-OMe)", + "IUPAC": "(2R)-2-amino-3-(3-methoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 195.21799999999996, + "LOGP": 0.6496, + "TPSA": 72.55, + "POPULARITY": 9.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(OC)c1))C(=O)O", + "INCHIKEY": "XTXGLOBWOMUGQB-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3OMe_4Br", + "FULL_NAME": "4-Bromo-3-methoxy-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-OMe,4-Br)", + "IUPAC": "(2R)-2-amino-3-(4-bromo-3-methoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 274.114, + "LOGP": 1.4121000000000001, + "TPSA": 72.55, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Br)c(OC)c1))C(=O)O", + "INCHIKEY": "WEKMPZFTGPEKKL-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Oallyl", + "FULL_NAME": "(R)-3-(3-(allyloxy)phenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-Oallyl)", + "IUPAC": "(2R)-2-amino-3-(3-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 221.25599999999994, + "LOGP": 1.2058000000000002, + "TPSA": 72.55, + "POPULARITY": 3.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(OCC=C)c1))C(=O)O", + "INCHIKEY": "WYLZWXCYLFVNHQ-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3Ph", + "FULL_NAME": "3-phenyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(3-Ph)", + "IUPAC": "(2R)-2-amino-3-(3-phenylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 241.29, + "LOGP": 2.308, + "TPSA": 63.32000000000001, + "POPULARITY": 6.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(c1)c2(ccccc2)))C(=O)O", + "INCHIKEY": "XXPHIHDDXCFWMS-CQSZACIVSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_3vinyl", + "FULL_NAME": "(R)-2-Amino-3-(3-vinylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(3-vinyl)", + "IUPAC": "(2R)-2-amino-3-(3-ethenylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 191.22999999999996, + "LOGP": 1.284, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccc(C=C)c1))C(=O)O", + "INCHIKEY": "LOQNGWKGCIQOMO-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4Ac", + "FULL_NAME": "(R)-3-(4-acetylphenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-Ac)", + "IUPAC": "(2R)-3-(4-(acetyl)phenyl)-2-aminopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 207.22899999999996, + "LOGP": 0.8435999999999999, + "TPSA": 80.39, + "POPULARITY": 9.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)C(=O)C))C(=O)O", + "INCHIKEY": "ZXSBHXZKWRIEIA-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4BO2", + "FULL_NAME": "(2R)-2-amino-3-(4-boronophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-BO2)", + "IUPAC": "(2R)-2-amino-3-(4-(dihydroxyboryl)phenyl)propanoic acid", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 209.01000000000002, + "LOGP": -1.6792000000000002, + "TPSA": 103.78000000000002, + "POPULARITY": 5.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(=O)O)Cc1ccc(cc1)B(O)O", + "INCHIKEY": "NFIVJOSXJDORSP-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4Br", + "FULL_NAME": "4-bromo-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-Br)", + "IUPAC": "(2R)-2-amino-3-(4-bromophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 244.08799999999997, + "LOGP": 1.4035000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 16.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(Br)cc1))C(=O)O", + "INCHIKEY": "PEMUHKUIQHFMTH-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4CF3", + "FULL_NAME": "4-(trifluoromethyl)-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-CF3)", + "IUPAC": "(2R)-2-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 233.18899999999994, + "LOGP": 1.6598000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 17.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)C(F)(F)F))C(=O)O", + "INCHIKEY": "CRFFPDBJLGAGQL-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4CH2SO3H", + "FULL_NAME": "(R)-2-amino-3-(4-(sulfomethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-CH2SO3H)", + "IUPAC": "(2R)-2-amino-3-(4-(sulfomethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 259.28299999999996, + "LOGP": 0.028800000000000048, + "TPSA": 117.69000000000001, + "POPULARITY": 3.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)CS(=O)(=O)O))C(=O)O", + "INCHIKEY": "ICCZHONAEMZRSG-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4CN", + "FULL_NAME": "4-Cyano-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-CN)", + "IUPAC": "(2R)-2-amino-3-(4-(nitrilomethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + 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63.32000000000001, + "POPULARITY": 10.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)CC))C(=O)O", + "INCHIKEY": "AWKDBHFQJATNBQ-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4F", + "FULL_NAME": "4-fluoro-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-F)", + "IUPAC": "(2R)-2-amino-3-(4-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 183.182, + "LOGP": 0.7801, + "TPSA": 63.32000000000001, + "POPULARITY": 22.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "XWHHYOYVRVGJJY-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4For", + "FULL_NAME": "(R)-2-Amino-3-(4-formylphenyl)propanoic Acid", + "IUPAC_CONDENSED": "D-Phe(4-For)", + "IUPAC": "(2R)-2-amino-3-(4-formylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.20199999999997, + "LOGP": 0.45349999999999996, + "TPSA": 80.39, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C=O)cc1))C(=O)O", + "INCHIKEY": "KXISAPBCOZRTDN-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4I", + "FULL_NAME": "4-iodo-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-I)", + "IUPAC": "(2R)-2-amino-3-(4-iodophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 291.088, + "LOGP": 1.2456, + "TPSA": 63.32000000000001, + "POPULARITY": 20.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(I)cc1))C(=O)O", + "INCHIKEY": "PZNQZSRPDOEBMS-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4Me", + "FULL_NAME": "4-Methyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-Me)", + "IUPAC": "(2R)-2-amino-3-(4-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 0.9494199999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 15.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C)cc1))C(=O)O", + "INCHIKEY": "DQLHSFUMICQIMB-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4MeNH2", + "FULL_NAME": "4-Aminomethyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-MeNH2)", + "IUPAC": "(2R)-2-amino-3-(4-(aminomethyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.09970000000000018, + "TPSA": 89.34, + "POPULARITY": 8.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)CN))C(=O)O", + "INCHIKEY": "GNVNKFUEUXUWDV-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4N3", + "FULL_NAME": "(2R)-2-amino-3-(4-azidophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-N3)", + "IUPAC": "(2R)-2-amino-3-(4-azidophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 206.20499999999996, + "LOGP": 1.41428, + "TPSA": 105.57000000000001, + "POPULARITY": 7.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)[N-][N+]#N))C(=O)O", + "INCHIKEY": "NEMHIKRLROONTL-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4NH2", + "FULL_NAME": "4-Amino-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-NH2)", + "IUPAC": "(2R)-2-amino-3-(4-aminophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 180.207, + "LOGP": 0.22319999999999962, + "TPSA": 89.34, + "POPULARITY": 16.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(N)cc1))C(=O)O", + "INCHIKEY": "CMUHFUGDYMFHEI-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4NHAc", + "FULL_NAME": "4-(Acetylamino)-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-NHAc)", + "IUPAC": "(2R)-2-amino-3-(4-methylcarbonylaminophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 222.24399999999994, + "LOGP": 0.5993999999999997, + "TPSA": 92.42, + "POPULARITY": 9.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)NC(=O)C))C(=O)O", + "INCHIKEY": "YAYQQGFBTYYMMH-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4NO2", + "FULL_NAME": "4-Nitro-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-NO2)", + "IUPAC": "(2R)-2-amino-3-(4-nitrophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 210.18899999999994, + "LOGP": 0.5492000000000001, + "TPSA": 106.46, + "POPULARITY": 16.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "GTVVZTAFGPQSPC-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4OBn", + "FULL_NAME": "O-Benzyl-D-tyrosine", + "IUPAC_CONDENSED": "D-Tyr(Bn)", + "IUPAC": "(2R)-2-amino-3-(4-benzyloxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 271.316, + "LOGP": 2.22, + "TPSA": 72.55, + "POPULARITY": 14.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc2(ccc(OCc1(ccccc1))cc2))C(=O)O", + "INCHIKEY": "KAFHLONDOVSENM-OAHLLOKOSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4OPh", + "FULL_NAME": "(R)-2-amino-3-(4-phenoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(Ph)", + "IUPAC": "(2R)-2-amino-3-(4-phenoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 257.289, + "LOGP": 2.4333, + "TPSA": 72.55, + "POPULARITY": 9.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc2(ccc(Oc1(ccccc1))cc2))C(=O)O", + "INCHIKEY": "DRDNRDDAAFSVNM-CQSZACIVSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4Oallyl", + "FULL_NAME": "(R)-3-(4-(allyloxy)phenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "D-Tyr(allyl)", + "IUPAC": "(2R)-2-amino-3-(4-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 221.25599999999997, + "LOGP": 1.2058000000000002, + "TPSA": 72.55, + "POPULARITY": 5.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OCC=C)cc1))C(=O)O", + "INCHIKEY": "PHUOJEKTSKQBNT-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4POOMe2", + "FULL_NAME": "(R)-2-amino-3-(4-((dimethoxyphosphoryl)oxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-PO(OMe)2)", + "IUPAC": "(2R)-2-amino-3-(4-((dimethoxyphosphoryl)oxy)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 289.224, + "LOGP": 1.4207, + "TPSA": 108.08, + "POPULARITY": 5.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OP(=O)(OC)OC)cc1))C(=O)O", + "INCHIKEY": "HESLJQBDDBJJQQ-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4Ph_2Me", + "FULL_NAME": "D-Phe(4-Ph(2-Me))", + "IUPAC_CONDENSED": "D-Phe(4-Ph(2-Me))", + "IUPAC": "(2R)-2-amino-3-(4-(2-methylphenyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 255.31699999999998, + "LOGP": 2.6164200000000006, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)c2(ccccc2C)))C(=O)O", + "INCHIKEY": "UTGOGZMACBMWOF-OAHLLOKOSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4Ph_4Cl", + "FULL_NAME": "4-(4-Chlorophenyl)-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-Ph(4-Cl))", + "IUPAC": "(2R)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 275.735, + 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2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)c2(ccc(O)cc2)))C(=O)O", + "INCHIKEY": "NPPPJKMZKWMLIK-CQSZACIVSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4Rdihydroorotamido", + "FULL_NAME": "D-Phe(4-R-dihydroorotamido)", + "IUPAC_CONDENSED": "D-Phe(4-R-dihydroorotamido)", + "IUPAC": "(2R)-2-amino-3-(4-((4R)-2,6-dioxo-1,3-diazacyclohexan-4-ylcarbonylamino)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 320.305, + "LOGP": -0.8223999999999989, + "TPSA": 150.61999999999998, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)NC(=O)[C@H]2(CC(=O)NC(=O)N2)))C(=O)O", + "INCHIKEY": "OLPMLGPIXOYZDU-NXEZZACHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4Sdihydroorotamido", + "FULL_NAME": "(R)-2-amino-3-(4-((S)-2,6-dioxohexahydropyrimidine-4-carboxamido)phenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-S-dihydroorotamido)", + "IUPAC": "(2R)-2-amino-3-(4-((4S)-2,6-dioxo-1,3-diazacyclohexan-4-ylcarbonylamino)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 320.305, + "LOGP": -0.8223999999999989, + "TPSA": 150.61999999999998, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)NC(=O)[C@@H]2(CC(=O)NC(=O)N2)))C(=O)O", + "INCHIKEY": "OLPMLGPIXOYZDU-ZJUUUORDSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4ethynyl", + "FULL_NAME": "(2R)-2-amino-3-(4-ethynylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-ethynyl)", + "IUPAC": "(2R)-2-amino-3-(4-ethynylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 189.21399999999997, + "LOGP": 0.6223000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C#C)cc1))C(=O)O", + "INCHIKEY": "PPDNGMUGVMESGE-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4guanidino", + "FULL_NAME": "(2R)-2-amino-3-[4-(diaminomethylideneamino)phenyl]propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-guanidino)", + "IUPAC": "(2R)-2-amino-3-(4-(((amino)(imino)methyl)amino)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 222.24799999999996, + "LOGP": -0.05363000000000029, + "TPSA": 125.22000000000001, + "POPULARITY": 13.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)NC(=N)N))C(=O)O", + "INCHIKEY": "FYMNTAQFDTZISY-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4iPr", + "FULL_NAME": "(R)-2-Amino-3-(4-isopropylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-iPr)", + "IUPAC": "(2R)-2-amino-3-(4-propan-2-ylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 207.27299999999997, + "LOGP": 1.7644000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)C(C)C))C(=O)O", + "INCHIKEY": "CYHRSNOITZHLJN-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4morpholino", + "FULL_NAME": "4-(4-Morpholinyl)-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-morpholino)", + "IUPAC": "(2R)-2-amino-3-(4-morpholin-4-ylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 250.2979999999999, + "LOGP": 0.47759999999999997, + "TPSA": 75.78999999999999, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)N2(CCOCC2)))C(=O)O", + "INCHIKEY": "BKFTZFXJLYAYLN-GFCCVEGCSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4pyrid4yl", + "FULL_NAME": "(2R)-2-amino-3-(4-pyridin-4-ylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-pyrid-4-yl)", + "IUPAC": "(2R)-2-amino-3-(4-pyridin-4-ylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 242.278, + "LOGP": 1.703, + "TPSA": 76.21, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)c2(ccncc2)))C(=O)O", + "INCHIKEY": "VLCKOHYUPSSERC-CYBMUJFWSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4tBu", + "FULL_NAME": "4-tert-Butyl-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-tBu)", + "IUPAC": "(2R)-2-amino-3-(4-(tert-butyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 221.29999999999995, + "LOGP": 1.9385000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 10.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)C(C)(C)C))C(=O)O", + "INCHIKEY": "CSJZKSXYLTYFPU-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4ureido", + "FULL_NAME": "4-((Aminocarbonyl)amino)-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(4-ureido)", + "IUPAC": "(2R)-2-amino-3-(4-(carbamoylamino)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 223.23199999999994, + "LOGP": 0.1316, + "TPSA": 118.44000000000001, + "POPULARITY": 14.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)NC(=O)N))C(=O)O", + "INCHIKEY": "ZTAKYRNNPKFXGS-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4ureido_tBu", + "FULL_NAME": "(R)-2-amino-3-(4-(3-(tert-butyl)ureido)phenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-ureido(tBu))", + "IUPAC": "(2R)-2-amino-3-(4-(((tert-butyl)carbamoyl)amino)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 279.34, + "LOGP": 1.561, + "TPSA": 104.45, + "POPULARITY": 4.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)NC(=O)NC(C)(C)C))C(=O)O", + "INCHIKEY": "QAUACHLRTFZNBE-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_4vinyl", + "FULL_NAME": "(R)-2-amino-3-(4-vinylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Phe(4-vinyl)", + "IUPAC": "(2R)-2-amino-3-(4-ethenylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 191.23, + "LOGP": 1.284, + "TPSA": 63.32000000000001, + "POPULARITY": 5.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(C=C)cc1))C(=O)O", + "INCHIKEY": "FEXQXSKTRZQJLH-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_F5", + "FULL_NAME": "D-Pentafluorophenylalanine", + "IUPAC_CONDENSED": "D-Phe(F5)", + "IUPAC": "(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 255.14199999999997, + "LOGP": 1.3365000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c(F)c(F)c(F)c(F)c1F))C(=O)O", + "INCHIKEY": "YYTDJPUFAVPHQA-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_bRMe", + "FULL_NAME": "(betaR)-beta-Methyl-D-phenylalanine", + "IUPAC_CONDENSED": "D-Phe(bR-Me)", + "IUPAC": "(2R,3R)-2-amino-3-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 1.202, + "TPSA": 63.32000000000001, + "POPULARITY": 16.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]([C@H](C)c1(ccccc1))C(=O)O", + "INCHIKEY": "IRZQDMYEJPNDEN-VXNVDRBHSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_bROH", + "FULL_NAME": "erythro-D-Phenylserine", + "IUPAC_CONDENSED": "D-Phe(bR-OH)", + "IUPAC": "(2R,3R)-2-amino-3-hydroxy-3-phenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 181.19099999999997, + "LOGP": 0.13190000000000007, + "TPSA": 83.55, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]([C@H](O)c1(ccccc1))C(=O)O", + "INCHIKEY": "VHVGNTVUSQUXPS-HTQZYQBOSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_bSMe", + "FULL_NAME": "(2R,3S)-2-amino-3-phenylbutanoic acid", + "IUPAC_CONDENSED": "D-Phe(bS-Me)", + "IUPAC": "(2R,3S)-2-amino-3-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 1.202, + "TPSA": 63.32000000000001, + "POPULARITY": 17.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]([C@@H](C)c1(ccccc1))C(=O)O", + "INCHIKEY": "IRZQDMYEJPNDEN-IONNQARKSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_bSOH", + "FULL_NAME": "D-Threo-3-Phenylserine", + "IUPAC_CONDENSED": "D-Phe(bS-OH)", + "IUPAC": "(2R,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 181.19099999999997, + "LOGP": 0.13190000000000007, + "TPSA": 83.55, + "POPULARITY": 16.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]([C@@H](O)c1(ccccc1))C(=O)O", + "INCHIKEY": "VHVGNTVUSQUXPS-SFYZADRCSA-N" + }, + { + "PQ_SYMBOL": "D-Phe_pyrid3yl", + "FULL_NAME": "4-(3-Pyridinyl)-D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe(pyrid-3-yl)", + "IUPAC": "(2R)-2-amino-3-(4-(pyridin-3-yl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 242.278, + "LOGP": 1.703, + "TPSA": 76.21, + "POPULARITY": 5.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(cc1)c2(cccnc2)))C(=O)O", + "INCHIKEY": "HWAKOCNTLFYOFR-CYBMUJFWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg", + "FULL_NAME": "D-2-Phenylglycine", + "IUPAC_CONDENSED": "D-Phg", + "IUPAC": "(2R)-2-amino-2-phenylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 151.16499999999996, + "LOGP": 0.7710000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 32.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccccc1))C(=O)O", + "INCHIKEY": "ZGUNAGUHMKGQNY-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg-ol", + "FULL_NAME": "(2R)-2-amino-2-phenylethan-1-ol", + "IUPAC_CONDENSED": "D-Phg-ol", + "IUPAC": "(2R)-2-amino-2-phenylethan-1-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 137.182, + "LOGP": 0.6787000000000001, + "TPSA": 46.25, + "POPULARITY": 13.0, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CO)c1ccccc1", + "INCHIKEY": "IJXJGQCXFSSHNL-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_2Cl", + "FULL_NAME": "D-(+)-(2-Chlorophenyl)glycine", + "IUPAC_CONDENSED": "D-Phg(2-Cl)", + "IUPAC": "(2R)-2-amino-2-(2-chlorophenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 185.60999999999996, + "LOGP": 1.4244, + "TPSA": 63.32000000000001, + "POPULARITY": 7.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccccc1Cl))C(=O)O", + "INCHIKEY": "LMIZLNPFTRQPSF-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_2OMe", + "FULL_NAME": "(R)-2-amino-2-(2-methoxyphenyl)acetic acid", + "IUPAC_CONDENSED": "D-Phg(2-OMe)", + "IUPAC": "(2R)-2-amino-2-(2-methoxyphenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 181.19099999999997, + "LOGP": 0.7796000000000001, + "TPSA": 72.55, + "POPULARITY": 8.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccccc1OC))C(=O)O", + "INCHIKEY": "DQSACLYOIBPCJU-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_3Br", + "FULL_NAME": "(R)-2-Amino-2-(3-bromophenyl)acetic acid", + "IUPAC_CONDENSED": "D-Phg(3-Br)", + "IUPAC": "(2R)-2-amino-2-(3-bromophenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 230.06099999999998, + "LOGP": 1.5335000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 7.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(cccc(Br)c1))C(=O)O", + "INCHIKEY": "MJPMYLPJAVQUQA-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_3Cl", + "FULL_NAME": "(2R)-2-amino-2-(3-chlorophenyl)acetic acid", + "IUPAC_CONDENSED": "D-Phg(3-Cl)", + "IUPAC": "(2R)-2-amino-2-(3-chlorophenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 185.60999999999999, + "LOGP": 1.4244, + "TPSA": 63.32000000000001, + "POPULARITY": 8.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "MGOUENCSVMAGSE-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_3F", + "FULL_NAME": "(R)-2-Amino-2-(3-fluorophenyl)acetic acid", + "IUPAC_CONDENSED": "D-Phg(3-F)", + "IUPAC": "(2R)-2-amino-2-(3-fluorophenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 169.15499999999997, + "LOGP": 0.9101000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 7.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(cccc(F)c1))C(=O)O", + "INCHIKEY": "LVYBCZIDQKJNFP-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_3Me", + "FULL_NAME": "(2R)-2-amino-2-(3-methylphenyl)acetic acid", + "IUPAC_CONDENSED": "D-Phg(3-Me)", + "IUPAC": "(2R)-2-amino-2-(3-methylphenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 165.19199999999998, + "LOGP": 1.07942, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(cccc(C)c1))C(=O)O", + "INCHIKEY": "LUSUJXIQPCPYCT-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_3OH", + "FULL_NAME": "(R)-2-amino-2-(3-hydroxyphenyl)acetic acid", + "IUPAC_CONDENSED": "D-Phg(3-OH)", + "IUPAC": "(2R)-2-amino-2-(3-hydroxyphenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 167.16399999999996, + "LOGP": 0.4766, + "TPSA": 83.55, + "POPULARITY": 9.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(cccc(O)c1))C(=O)O", + "INCHIKEY": "DQLYTFPAEVJTFM-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_3OMe", + "FULL_NAME": "(R)-2-amino-2-(3-methoxyphenyl)acetic acid", + "IUPAC_CONDENSED": "D-Phg(3-OMe)", + "IUPAC": "(2R)-2-amino-2-(3-methoxyphenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 181.19099999999997, + "LOGP": 0.7796000000000001, + "TPSA": 72.55, + "POPULARITY": 9.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(cccc(OC)c1))C(=O)O", + "INCHIKEY": "UMKVNPOZWRHJPM-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_4Cl", + "FULL_NAME": "(r)-2-Amino-2-(4-chlorophenyl)acetic acid", + "IUPAC_CONDENSED": "D-Phg(4-Cl)", + "IUPAC": "(2R)-2-amino-2-(4-chlorophenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 185.60999999999999, + "LOGP": 1.4244, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "QGJGBYXRJVIYGA-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_4F", + "FULL_NAME": "D-(-)-4-Fluorophenylglycine", + "IUPAC_CONDENSED": "D-Phg(4-F)", + "IUPAC": "(2R)-2-amino-2-(4-fluorophenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 169.15499999999997, + "LOGP": 0.9101000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "JKFYKCYQEWQPTM-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_4NO2", + "FULL_NAME": "(R)-2-Amino-2-(4-nitrophenyl)acetic acid", + "IUPAC_CONDENSED": "D-Phg(4-NO2)", + "IUPAC": "(2R)-2-amino-2-(4-nitrophenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 196.16199999999998, + "LOGP": 0.6792, + "TPSA": 106.46, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccc(cc1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "XCVDAQWKJUCVHJ-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Phg_Ph", + "FULL_NAME": "(S)-Amino-biphenyl-4-yl-acetic acid", + "IUPAC_CONDENSED": "D-Phg(Ph)", + "IUPAC": "(2R)-2-amino-2-(4-phenylphenyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 227.263, + "LOGP": 2.4379999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 4.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccc(cc1)c2(ccccc2)))C(=O)O", + "INCHIKEY": "BMWOGALGPJNHSP-CYBMUJFWSA-N" + }, + { + "PQ_SYMBOL": "D-Pip", + "FULL_NAME": "D-Pipecolic acid, D-Homoproline", + "IUPAC_CONDENSED": "D-Pip", + "IUPAC": "(2R)-piperidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.2131, + "TPSA": 49.33, + "POPULARITY": 35.0, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H](CCCC1)C(=O)O", + "INCHIKEY": "HXEACLLIILLPRG-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Pip_3SCF3", + "FULL_NAME": "Rac-(2r,3s)-3-(trifluoromethyl)piperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-Pip(3S-CF3)", + "IUPAC": "(2R,3S)-3-(trifluoromethyl)piperidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 197.156, + "LOGP": 1.0014999999999998, + "TPSA": 49.33, + "POPULARITY": 3.4, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H]([C@H](CCC1)C(F)(F)F)C(=O)O", + "INCHIKEY": "IWBOSHUHSBAEKF-CRCLSJGQSA-N" + }, + { + "PQ_SYMBOL": "D-Pip_3SOH", + "FULL_NAME": "(2R,3S)-3-hydroxypiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-Pip(3S-OH)", + "IUPAC": "(2R,3S)-3-hydroxypiperidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.8161000000000005, + "TPSA": 69.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H]([C@@H](O)CCC1)C(=O)O", + "INCHIKEY": "FDMYUQHVJYNDLI-CRCLSJGQSA-N" + }, + { + "PQ_SYMBOL": "D-Pip_4RMe", + "FULL_NAME": "(2R,4R)-4-methylpiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-Pip(4R-Me)", + "IUPAC": "(2R,4R)-4-methylpiperidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 7.0, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H](C[C@H](C)CC1)C(=O)O", + "INCHIKEY": "UQHCHLWYGMSPJC-PHDIDXHHSA-N" + }, + { + "PQ_SYMBOL": "D-Pip_4ROH", + "FULL_NAME": "(2R,4R)-4-hydroxypiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-Pip(4R-OH)", + "IUPAC": "(2R,4R)-4-hydroxypiperidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.8161000000000005, + "TPSA": 69.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H](C[C@H](O)CC1)C(=O)O", + "INCHIKEY": "KRHNXNZBLHHEIU-RFZPGFLSSA-N" + }, + { + "PQ_SYMBOL": "D-Pip_4SCF3", + "FULL_NAME": "(2R,4S)-4-(Trifluoromethyl)piperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-Pip(4S-CF3)", + "IUPAC": "(2R,4S)-4-(trifluoromethyl)piperidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 197.156, + "LOGP": 1.0014999999999998, + "TPSA": 49.33, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H](C[C@H](CC1)C(F)(F)F)C(=O)O", + "INCHIKEY": "KPHYTPGXIQKXLP-CRCLSJGQSA-N" + }, + { + "PQ_SYMBOL": "D-Pip_4SEt", + "FULL_NAME": "(2R,4S)-4-ethylpiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-Pip(4S-Et)", 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"INCHIKEY": "ASMBUJRMSWTSLE-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Trp_7Aza", + "FULL_NAME": "7-Aza-D-Tryptophan", + "IUPAC_CONDENSED": "D-Trp(7-Aza)", + "IUPAC": "(2R)-2-amino-3-(2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.21699999999998, + "LOGP": 0.5172999999999999, + "TPSA": 92.00000000000001, + "POPULARITY": 6.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c[nH]c2(ncccc12)))C(=O)O", + "INCHIKEY": "SNLOIIPRZGMRAB-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Trp_7Br", + "FULL_NAME": "7-bromo-D-tryptophan", + "IUPAC_CONDENSED": "D-Trp(7-Br)", + "IUPAC": "(2R)-2-amino-3-(7-bromo-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 283.125, + "LOGP": 1.8848, + "TPSA": 79.11, + "POPULARITY": 6.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c[nH]c2(c(Br)cccc12)))C(=O)O", + "INCHIKEY": "VMMOOBBCGTVDGP-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Trp_7CN", + "FULL_NAME": "7-cyano-D-tryptophan", + "IUPAC_CONDENSED": "D-Trp(7-CN)", + "IUPAC": "(2R)-2-amino-3-(7-(nitrilomethyl)-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 229.23899999999998, + "LOGP": 0.9939800000000003, + "TPSA": 102.89999999999999, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c[nH]c2(c(C#N)cccc12)))C(=O)O", + "INCHIKEY": "FJGPUTWOJHMELC-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Trp_7Cl", + "FULL_NAME": "7-chloro-D-tryptophan", + "IUPAC_CONDENSED": "D-Trp(7-Cl)", + "IUPAC": "(2R)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 238.674, + "LOGP": 1.7757, + "TPSA": 79.11, + "POPULARITY": 4.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c[nH]c2(c(Cl)cccc12)))C(=O)O", + "INCHIKEY": "DMQFGLHRDFQKNR-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Trp_7F", + "FULL_NAME": "7-fluoro-D-tryptophan", + "IUPAC_CONDENSED": "D-Trp(7-F)", + "IUPAC": "(2R)-2-amino-3-(7-fluoro-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 222.219, + "LOGP": 1.2614000000000003, + "TPSA": 79.11, + "POPULARITY": 5.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c[nH]c2(c(F)cccc12)))C(=O)O", + "INCHIKEY": "ADMHYWIKJSPIGJ-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Trp_7I", + "FULL_NAME": "7-iodo-D-tryptophan", + "IUPAC_CONDENSED": "D-Trp(7-I)", + "IUPAC": "(2R)-2-amino-3-(7-iodo-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 330.12500000000006, + "LOGP": 1.7269, + "TPSA": 79.11, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c[nH]c2(c(I)cccc12)))C(=O)O", + "INCHIKEY": "VOMLUUOHUWEUIZ-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Trp_7Me", + "FULL_NAME": "7-methyl-D-tryptophan", + "IUPAC_CONDENSED": "D-Trp(7-Me)", + "IUPAC": "(2R)-2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid", + 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220.22799999999998, + "LOGP": 0.8279000000000003, + "TPSA": 99.34000000000002, + "POPULARITY": 3.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc2(c[nH]c1(c(O)cccc12)))C(=O)O", + "INCHIKEY": "VQSRKJZICBNQJG-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Trp_7OMe", + "FULL_NAME": "7-methoxy-D-tryptophan", + "IUPAC_CONDENSED": "D-Trp(7-OMe)", + "IUPAC": "(2R)-2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 234.255, + "LOGP": 1.1309, + "TPSA": 88.34000000000002, + "POPULARITY": 3.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c[nH]c2(c(OC)cccc12)))C(=O)O", + "INCHIKEY": "MUZROTSTMQSBFK-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Trp_EtO2H", + "FULL_NAME": "D-Trp(EtO2H)", + "IUPAC_CONDENSED": "D-Trp(EtO2H)", + "IUPAC": "(2R)-2-amino-3-(1-(2-hydroxy-2-oxoethyl)-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 262.265, + "LOGP": 0.6802999999999993, + "TPSA": 105.55, + 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"SMILES": "N[C@H](Cc1(cn(C)c2(ccccc12)))C(=O)O", + "INCHIKEY": "ZADWXFSZEAPBJS-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_26diMe", + "FULL_NAME": "(R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(2,6-diMe)", + "IUPAC": "(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9634400000000001, + "TPSA": 83.55, + "POPULARITY": 7.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c(C)cc(O)cc1C))C(=O)O", + "INCHIKEY": "LSNDLIKCFHLFKO-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_26diMe-", + "FULL_NAME": "(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(2,6-diMe)-", + "IUPAC": "(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9634400000000001, + "TPSA": 83.55, + "POPULARITY": 8.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(c(C)cc(O)cc1C))C(=O)O", + "INCHIKEY": "LSNDLIKCFHLFKO-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_2F", + "FULL_NAME": "(2R)-2-amino-3-(2-fluoro-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(2-F)", + "IUPAC": "(2R)-2-amino-3-(2-fluoro-4-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 199.18099999999995, + "LOGP": 0.48570000000000013, + "TPSA": 83.55, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(O)cc1F))C(=O)O", + "INCHIKEY": "WEJIXBMNLWITCR-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_2I", + "FULL_NAME": "(R)-2-amino-3-(4-hydroxy-2-iodophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(2-I)", + "IUPAC": "(2R)-2-amino-3-(4-hydroxy-2-iodophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 307.087, + "LOGP": 0.9512, + "TPSA": 83.55, + "POPULARITY": 3.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(O)cc1I))C(=O)O", + "INCHIKEY": "BMBZSHPNHVPCNG-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_35diBr", + "FULL_NAME": "(R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(3,5-diBr)", + "IUPAC": "(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 338.98300000000006, + "LOGP": 1.8716000000000002, + "TPSA": 83.55, + "POPULARITY": 8.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(Br)c(O)c(Br)c1))C(=O)O", + "INCHIKEY": "COESHZUDRKCEPA-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_35diF", + "FULL_NAME": "(R)-2-amino-3-(3,5-difluoro-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(3,5-diF)", + "IUPAC": "(2R)-2-amino-3-(3,5-difluoro-4-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 217.17099999999996, + "LOGP": 0.6248, + "TPSA": 83.55, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(F)c(O)c(F)c1))C(=O)O", + "INCHIKEY": "KPKMCRFCNWVLDA-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_35diI", + "FULL_NAME": "(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(3,5-diI)", + "IUPAC": "(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 432.98300000000006, + "LOGP": 1.5557999999999998, + "TPSA": 83.55, + "POPULARITY": 11.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(I)c(O)c(I)c1))C(=O)O", + "INCHIKEY": "NYPYHUZRZVSYKL-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_3Br", + "FULL_NAME": "3-bromo-D-tyrosine", + "IUPAC_CONDENSED": "D-Tyr(3-Br)", + "IUPAC": "(2R)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 260.08699999999993, + "LOGP": 1.1091, + "TPSA": 83.55, + "POPULARITY": 6.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(O)c(Br)c1))C(=O)O", + "INCHIKEY": "HGWOSUKIFQMEIF-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_3Cl", + "FULL_NAME": "3-chloro-D-tyrosine", + "IUPAC_CONDENSED": "D-Tyr(3-Cl)", + "IUPAC": "(2R)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 215.63599999999997, + "LOGP": 1.0, + "TPSA": 83.55, + "POPULARITY": 20.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(O)c(Cl)c1))C(=O)O", + "INCHIKEY": "ACWBBAGYTKWBCD-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_3F", + "FULL_NAME": "(R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(3-F)", + "IUPAC": "(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 199.18099999999995, + "LOGP": 0.48570000000000013, + "TPSA": 83.55, + "POPULARITY": 5.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(O)c(F)c1))C(=O)O", + "INCHIKEY": "VIIAUOZUUGXERI-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_3F_5Me", + "FULL_NAME": "(R)-2-amino-3-(3-fluoro-4-hydroxy-5-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(3-F,5-Me)", + "IUPAC": "(2R)-2-amino-3-(3-fluoro-4-hydroxy-5-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 213.20799999999997, + "LOGP": 0.79412, + "TPSA": 83.55, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cc(C)c(O)c(F)c1))C(=O)O", + "INCHIKEY": "FPZCEHPJOPQTQD-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_3I", + "FULL_NAME": "(2R)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(3-I)", + "IUPAC": "(2R)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 307.087, + "LOGP": 0.9512, + "TPSA": 83.55, + "POPULARITY": 12.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(O)c(I)c1))C(=O)O", + "INCHIKEY": "UQTZMGFTRHFAAM-SSDOTTSWSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_3NO2", + "FULL_NAME": "3-Nitro-D-Tyrosine", + "IUPAC_CONDENSED": "D-Tyr(3-NO2)", + "IUPAC": "(2R)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 226.18799999999996, + "LOGP": 0.2547999999999999, + "TPSA": 126.69000000000001, + "POPULARITY": 7.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(O)c(c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "FBTSQILOGYXGMD-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_CF3", + "FULL_NAME": "(R)-2-amino-3-(4-(trifluoromethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(CF3)", + "IUPAC": "(2R)-2-amino-3-(4-((trifluoromethyl)oxy)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 249.18799999999996, + "LOGP": 1.5396000000000003, + "TPSA": 72.55, + "POPULARITY": 4.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OC(F)(F)F)cc1))C(=O)O", + "INCHIKEY": "YZXUCQCJZKJMIR-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_Et", + "FULL_NAME": "O4-ethyl-D-tyrosine", + "IUPAC_CONDENSED": "D-Tyr(Et)", + "IUPAC": "(2R)-2-amino-3-(4-ethoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 14.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OCC)cc1))C(=O)O", + "INCHIKEY": "RMYPEYHEPIZYDJ-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_EtN3", + "FULL_NAME": "D-Tyr(EtN3)", + "IUPAC_CONDENSED": "D-Tyr(EtN3)", + "IUPAC": "(2R)-2-amino-3-(4-((2-azidoethyl)oxy)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 250.25799999999998, + "LOGP": 1.3301, + "TPSA": 121.31000000000002, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OCCN=[N+]=[N-])cc1))C(=O)O", + "INCHIKEY": "AFRGRMSRGXONSC-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_EtNH2", + "FULL_NAME": "(R)-2-amino-3-(4-(2-aminoethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "D-Tyr(EtNH2)", + "IUPAC": "(2R)-2-amino-3-(4-((2-aminoethyl)oxy)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 224.25999999999996, + "LOGP": -0.021499999999999908, + "TPSA": 98.57000000000001, + "POPULARITY": 4.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OCCN)cc1))C(=O)O", + "INCHIKEY": "YTTSZNIZRJUSDN-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_Me", + "FULL_NAME": "O-Methyl-D-Tyrosine", + "IUPAC_CONDENSED": "D-Tyr(Me)", + "IUPAC": "(2R)-2-amino-3-(4-methoxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 195.218, + "LOGP": 0.6496, + "TPSA": 72.55, + "POPULARITY": 21.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "GEYBMYRBIABFTA-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-Tyr_PO3H2", + "FULL_NAME": "O-Phospho-D-Tyrosine", + "IUPAC_CONDENSED": "D-Tyr(PO3H2)", + "IUPAC": "4-((2R)-2-amino-3-hydroxy-3-oxopropyl)phenyl dihydrogen phosphate", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 261.16999999999996, + "LOGP": 0.1125000000000001, + "TPSA": 130.07999999999998, + "POPULARITY": 17.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccc(OP(=O)(O)O)cc1))C(=O)O", + "INCHIKEY": "DCWXELXMIBXGTH-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "D-Tza", + "FULL_NAME": "3-(4-Thiazoyl)-D-Alanine", + "IUPAC_CONDENSED": "D-Tza", + "IUPAC": "(2R)-2-amino-3-(thiazol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 172.209, + "LOGP": 0.09749999999999986, + "TPSA": 76.21, + "POPULARITY": 7.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cscn1))C(=O)O", + "INCHIKEY": "WBZIGVCQRXJYQD-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-Val_3Me", + "FULL_NAME": "3-Methyl-D-Valine", + "IUPAC_CONDENSED": "D-Val(3-Me)", + "IUPAC": "(2R)-2-amino-3,3-dimethylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 131.17499999999998, + "LOGP": 0.44439999999999985, 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"KAWLHBPCRLENDL-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "D-Val_vinyl", + "FULL_NAME": "(2R)-2-amino-3,3-dimethylpent-4-enoic acid", + "IUPAC_CONDENSED": "D-Val(vinyl)", + "IUPAC": "(2R)-2-amino-3,3-dimethylpent-4-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 143.18599999999998, + "LOGP": 0.6105, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(C)(C)C=C)C(=O)O", + "INCHIKEY": "WRAGCAJADTYGOO-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "D-a2-carboxyethylGaba", + "FULL_NAME": "D-4-Aminoheptanedioic acid", + "IUPAC_CONDENSED": "D-a2-carboxyethylGaba", + "IUPAC": "4-aminoheptanedioic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Glu", + "MOL_WT": 175.18399999999997, + "LOGP": 0.04329999999999962, + "TPSA": 100.62000000000002, + "POPULARITY": 4.7, + "PROTECTED": "FALSE", + "SMILES": "NC(CCC(=O)O)CCC(=O)O", + "INCHIKEY": "DMAJAXIBHLWSQM-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "D-aAllocGaba", + "FULL_NAME": "(R)-5-(allyloxy)-4-amino-5-oxopentanoic acid", + "IUPAC_CONDENSED": "D-aAllocGaba", + "IUPAC": "(4R)-4-amino-4-(((prop-2-en-1-yl)oxy)carbonyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 187.19499999999996, + "LOGP": -0.09230000000000033, + "TPSA": 89.62000000000002, + "POPULARITY": 3.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(=O)OCC=C)CCC(=O)O", + "INCHIKEY": "RMYWMXHQMALKJA-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-aBn4-IPro", + "FULL_NAME": "(2R)-2-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-aBn(4-I)Pro", + "IUPAC": "(2R)-2-((4-iodophenyl)methyl)pyrrolidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 331.153, + "LOGP": 2.0405, + "TPSA": 49.33, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N1[C@](CCC1)(Cc2(ccc(I)cc2))C(=O)O", + "INCHIKEY": "CLNWOXRWDCFVOR-GFCCVEGCSA-N" + }, + { + "PQ_SYMBOL": "D-aBn4-OHGaba", + "FULL_NAME": "(R)-4-amino-5-(4-hydroxyphenyl)pentanoic acid", + "IUPAC_CONDENSED": "D-aBn(4-OH)Gaba", + "IUPAC": "(4R)-4-amino-5-(4-hydroxyphenyl)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999995, + "LOGP": 1.1268000000000002, + "TPSA": 83.55, + "POPULARITY": 8.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(O)cc1))CCC(=O)O", + "INCHIKEY": "VHWBYQPKMIHOSS-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-aBn4-OMeGaba", + "FULL_NAME": "(R)-4-amino-5-(4-methoxyphenyl)pentanoic acid", + "IUPAC_CONDENSED": "D-aBn(4-OMe)Gaba", + "IUPAC": "(4R)-4-amino-5-(4-methoxyphenyl)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Tyr", + "MOL_WT": 223.27199999999996, + "LOGP": 1.4298000000000002, + "TPSA": 72.55, + "POPULARITY": 6.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(OC)cc1))CCC(=O)O", + "INCHIKEY": "XXPONAYSCHUORW-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-aBnGaba", + "FULL_NAME": "(4R)-4-amino-5-phenylpentanoic acid", 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"methyl (3S,4R)-4-amino-5,5,5-trifluoro-3-hydroxypentanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 201.14399999999998, + "LOGP": -0.19999999999999996, + "TPSA": 72.55, + "POPULARITY": 0.3, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(F)(F)F)[C@@H](O)CC(=O)OC", + "INCHIKEY": "ZVARBPCHAKEWAX-WVZVXSGGSA-N" + }, + { + "PQ_SYMBOL": "D-aCH2CH2SMeGaba", + "FULL_NAME": "(4R)-4-amino-6-methylsulfanylhexanoic acid", + "IUPAC_CONDENSED": "D-aCH2CH2SMeGaba", + "IUPAC": "(4R)-4-amino-6-methylsulfanylhexanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Met", + "MOL_WT": 177.26899999999998, + "LOGP": 0.9316, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCSC)CCC(=O)O", + "INCHIKEY": "DHLZRSINQWCGQE-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-aCHOHMeGaba", + "FULL_NAME": "(4R,5R)-4-amino-5-hydroxyhexanoic acid", + "IUPAC_CONDENSED": "D-aCH(OH)MeGaba", + "IUPAC": "(4R,5R)-4-amino-5-hydroxyhexanoic 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"FULL_NAME": "cis-4-Hydroxy-D-proline", + "IUPAC_CONDENSED": "D-aHyp", + "IUPAC": "(2R,4R)-4-hydroxypyrrolidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 131.131, + "LOGP": -1.2062000000000004, + "TPSA": 69.56, + "POPULARITY": 18.8, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H](C[C@@H](O)C1)C(=O)O", + "INCHIKEY": "PMMYEEVYMWASQN-QWWZWVQMSA-N" + }, + { + "PQ_SYMBOL": "D-aHyp_3SOH", + "FULL_NAME": "(2R,3S,4R)-3,4-Dihydroxypyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-aHyp(3S-OH)", + "IUPAC": "(2R,3S,4R)-3,4-dihydroxypyrrolidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 147.13, + "LOGP": -2.2354000000000003, + "TPSA": 89.79, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N1[C@H]([C@H](O)[C@H](O)C1)C(=O)O", + "INCHIKEY": "HWNGLKPRXKKTPK-BXXZVTAOSA-N" + }, + { + "PQ_SYMBOL": "D-aHyp_CHF2", + "FULL_NAME": "(2R,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid", + 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"(R)-2-amino-3-(3-fluorophenyl)-2-methylpropanoic acid", + "IUPAC_CONDENSED": "D-aMePhe(3-F)", + "IUPAC": "(2R)-2-amino-2-((3-fluorophenyl)methyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.1702, + "TPSA": 63.32000000000001, + "POPULARITY": 6.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@](C)(Cc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "FQZGACCJFXQSCQ-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-aMePhe_4Br", + "FULL_NAME": "(R)-2-Amino-3-(4-bromo-phenyl)-2-methyl-propionic acid", + "IUPAC_CONDENSED": "D-aMePhe(4-Br)", + "IUPAC": "(2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.7935999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@](C)(Cc1(ccc(Br)cc1))C(=O)O", + "INCHIKEY": "PEGRPUVDOKWERK-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-aMePhe_4F", + "FULL_NAME": 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"(2R)-2-amino-2-methylpent-4-ynoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 127.14299999999997, + "LOGP": -0.18829999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 7.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@](C)(CC#C)C(=O)O", + "INCHIKEY": "FSBNDYYRTZBHAN-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-aMePro", + "FULL_NAME": "(R)-2-methylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-aMePro", + "IUPAC": "(2R)-2-methylpyrrolidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.2131, + "TPSA": 49.33, + "POPULARITY": 13.1, + "PROTECTED": "TRUE", + "SMILES": "N1[C@](C)(CCC1)C(=O)O", + "INCHIKEY": "LWHHAVWYGIBIEU-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-aMeSer", + "FULL_NAME": "alpha-methyl-D-serine", + "IUPAC_CONDENSED": "D-aMeSer", + "IUPAC": "(2R)-2-amino-2-(hydroxymethyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 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"PROTECTED": "TRUE", + "SMILES": "N[C@](C)(C(C)C)C(=O)O", + "INCHIKEY": "GPYTYOMSQHBYTK-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-aMeaHyp", + "FULL_NAME": "(2R,4R)-4-Hydroxy-2-methylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "D-aMeaHyp", + "IUPAC": "(2R,4R)-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.8161000000000005, + "TPSA": 69.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N1[C@](C)(C[C@@H](O)C1)C(=O)O", + "INCHIKEY": "IWARIVJLIISIED-INEUFUBQSA-N" + }, + { + "PQ_SYMBOL": "D-aMehPhe", + "FULL_NAME": "(R)-2-amino-2-methyl-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "D-aMehPhe", + "IUPAC": "(2R)-2-amino-2-methyl-4-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.4212, + "TPSA": 63.32000000000001, + "POPULARITY": 7.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@](C)(CCc1(ccccc1))C(=O)O", + "INCHIKEY": "PHZKTNAAGCQMAO-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "D-aNH2Apm", + "FULL_NAME": "D-Diaminopimelic acid", + "IUPAC_CONDENSED": "D-aNH2Apm", + "IUPAC": "2,2-diaminoheptanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 190.199, + "LOGP": -0.6703000000000006, + "TPSA": 126.64, + "POPULARITY": 1.1, + "PROTECTED": "FALSE", + "SMILES": "NC(N)(CCCCC(=O)O)C(=O)O", + "INCHIKEY": "HAWJUUUDZFZUKG-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "D-aPhGaba", + "FULL_NAME": "(R)-4-Amino-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "D-aPhGaba", + "IUPAC": "(4R)-4-amino-4-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.5512000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c1(ccccc1))CCC(=O)O", + "INCHIKEY": "QCHLDIVWWGHNQB-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-aPhS-Nip", + "FULL_NAME": "O=C(O)[C@H]1CCCN[C@H]1c1ccccc1", + 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"N[C@H](Cc2(c[nH]c1(ccccc12)))CC(=O)O", + "INCHIKEY": "DUVVFMLAHWNDJD-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-bhaThr", + "FULL_NAME": "D-Beta-Homoallothreonine, (3S,4S)-Beta-Homoallothreonine", + "IUPAC_CONDENSED": "D-bhaThr", + "IUPAC": "(3S,4S)-3-amino-4-hydroxypentanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Thr", + "MOL_WT": 133.14700000000002, + "LOGP": -0.8308000000000006, + "TPSA": 83.55, + "POPULARITY": 10.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]([C@@H](O)C)CC(=O)O", + "INCHIKEY": "NIVRJEWVLMOZNV-IMJSIDKUSA-N" + }, + { + "PQ_SYMBOL": "D-gGlu", + "FULL_NAME": "Gamma-D-Glutamic acid", + "IUPAC_CONDENSED": "D-gGlu", + "IUPAC": "(2R)-2-aminopentanedioic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Glu", + "MOL_WT": 147.13, + "LOGP": -0.7369000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 26.9, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(=O)O)CCC(=O)O", + "INCHIKEY": "WHUUTDBJXJRKMK-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "D-hArg", + "FULL_NAME": "Homo-D-Arginine", + "IUPAC_CONDENSED": "D-hArg", + "IUPAC": "(2R)-2-amino-6-(((amino)(imino)methyl)amino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 188.231, + "LOGP": -0.9483299999999986, + "TPSA": 125.22000000000001, + "POPULARITY": 14.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCCCNC(=N)N)C(=O)O", + "INCHIKEY": "QUOGESRFPZDMMT-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-hArg_Et_Et", + "FULL_NAME": "N6-(Bis(ethylamino)methylene)-D-lysine", + "IUPAC_CONDENSED": "D-hArg(Et,Et)", + "IUPAC": "(2R)-2-amino-6-(((ethylamino)(ethylimino)methyl)amino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 244.339, + "LOGP": 0.143600000000001, + "TPSA": 99.74, + "POPULARITY": 13.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCCCNC(=NCC)NCC)C(=O)O", + "INCHIKEY": "PWLYCRQCVMQUBU-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-hArg_Me", + "FULL_NAME": "N6-(N-methylcarbamimidoyl)-D-lysine", + "IUPAC_CONDENSED": "D-hArg(Me)", + "IUPAC": "(2R)-2-amino-6-(((imino)(methylamino)methyl)amino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 202.258, + "LOGP": -0.6876299999999986, + "TPSA": 111.23, + "POPULARITY": 3.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCCCNC(=N)NC)C(=O)O", + "INCHIKEY": "BISBENXUJVLWNC-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "D-hCit", + "FULL_NAME": "(2R)-2-amino-6-(carbamoylamino)hexanoic acid", + "IUPAC_CONDENSED": "D-hCit", + "IUPAC": "(2R)-2-amino-6-(carbamoylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 189.215, + "LOGP": -0.7630999999999994, + "TPSA": 118.44000000000001, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCCCNC(=O)N)C(=O)O", + "INCHIKEY": "XIGSAGMEBXLVJJ-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-hGln", + "FULL_NAME": "(R)-2,6-diamino-6-oxohexanoic acid", + "IUPAC_CONDENSED": "D-hGln", + "IUPAC": "(2R)-2-amino-5-carbamoylpentanoic 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"PQ_SYMBOL": "D-hMet", + "FULL_NAME": "D-Homomethionine, 5-(methylsulfanyl)-D-Norvaline", + "IUPAC_CONDENSED": "D-hMet", + "IUPAC": "(2R)-2-amino-5-(methylsulfanyl)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 163.242, + "LOGP": 0.5415000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 5.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCCSC)C(=O)O", + "INCHIKEY": "SFSJZXMDTNDWIX-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe", + "FULL_NAME": "Homo-D-Phenylalanine", + "IUPAC_CONDENSED": "D-hPhe", + "IUPAC": "(2R)-2-amino-4-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 1.0311, + "TPSA": 63.32000000000001, + "POPULARITY": 27.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCc1(ccccc1))C(=O)O", + "INCHIKEY": "JTTHKOPSMAVJFE-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe-OEt", + "FULL_NAME": "ethyl (2R)-2-amino-4-phenylbutanoate", + "IUPAC_CONDENSED": "D-hPhe-OEt", + 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"JLFHGQZQEHAYBG-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe_3F", + "FULL_NAME": "(R)-2-amino-4-(3-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "D-hPhe(3-F)", + "IUPAC": "(2R)-2-amino-4-(3-fluorophenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.1702, + "TPSA": 63.32000000000001, + "POPULARITY": 7.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "IBUPJVAZBFPWLJ-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe_3Me", + "FULL_NAME": "(R)-2-amino-4-(m-tolyl)butanoic acid", + "IUPAC_CONDENSED": "D-hPhe(3-Me)", + "IUPAC": "(2R)-2-amino-4-(3-methylphenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.3395199999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 7.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCc1(cccc(C)c1))C(=O)O", + "INCHIKEY": "HEJMMMOBDAVUBT-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": 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"(R)-2-amino-4-(3-methoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "D-hPhe(3-OMe)", + "IUPAC": "(2R)-2-amino-4-(3-methoxyphenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 7.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCc1(cccc(OC)c1))C(=O)O", + "INCHIKEY": "HEOJABVYJADWNP-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe_4Br", + "FULL_NAME": "(R)-2-Amino-4-(4-bromophenyl)butanoic acid", + "IUPAC_CONDENSED": "D-hPhe(4-Br)", + "IUPAC": "(2R)-2-amino-4-(4-bromophenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.7935999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 5.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCc1(ccc(Br)cc1))C(=O)O", + "INCHIKEY": "DKLOOEYUDFTYNM-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe_4CF3", + "FULL_NAME": "(R)-2-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "D-hPhe(4-CF3)", + "IUPAC": "(2R)-2-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 247.21599999999995, + "LOGP": 2.0499, + "TPSA": 63.32000000000001, + "POPULARITY": 6.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCc1(ccc(cc1)C(F)(F)F))C(=O)O", + "INCHIKEY": "VOINSBLLXKDEJC-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe_4Cl", + "FULL_NAME": "(R)-2-amino-4-(4-chlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "D-hPhe(4-Cl)", + "IUPAC": "(2R)-2-amino-4-(4-chlorophenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 213.664, + "LOGP": 1.6844999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 10.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCc1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "AQUBLNVPEAFNGD-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe_4F", + "FULL_NAME": "(R)-2-amino-4-(4-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "D-hPhe(4-F)", + "IUPAC": "(2R)-2-amino-4-(4-fluorophenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.209, + "LOGP": 1.1702, + "TPSA": 63.32000000000001, + "POPULARITY": 7.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCc1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "WMMMRQAUOPVWML-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe_4I", + "FULL_NAME": "(2R)-2-amino-4-(4-iodophenyl)butanoic acid", + "IUPAC_CONDENSED": "D-hPhe(4-I)", + "IUPAC": "(2R)-2-amino-4-(4-iodophenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 305.115, + "LOGP": 1.6357, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCc1(ccc(I)cc1))C(=O)O", + "INCHIKEY": "VAIMIYCYKPEREB-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "D-hPhe_4Me", + "FULL_NAME": "(R)-2-amino-4-(p-tolyl)butanoic acid", + "IUPAC_CONDENSED": "D-hPhe(4-Me)", + "IUPAC": 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"SMILES": "N[C@H](C(C)CC)C(=O)O", + "INCHIKEY": "AGPKZVBTJJNPAG-BRJRFNKRSA-N" + }, + { + "PQ_SYMBOL": "DL-3-oxa-Ac5c", + "FULL_NAME": "3-Aminotetrahydrofuran-3-carboxylic acid", + "IUPAC_CONDENSED": "DL-3-oxa-Ac5c", + "IUPAC": "3-aminooxolane-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 131.131, + "LOGP": -0.8112000000000004, + "TPSA": 72.55, + "POPULARITY": 7.7, + "PROTECTED": "TRUE", + "SMILES": "NC1(CCOC1)C(=O)O", + "INCHIKEY": "ATUWXXVBEAYCSQ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "DL-3-thia-Ac5c", + "FULL_NAME": "3-Aminotetrahydrothiophene-3-carboxylic acid", + "IUPAC_CONDENSED": "DL-3-thia-Ac5c", + "IUPAC": "3-aminothiolane-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 147.199, + "LOGP": -0.0946000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 8.6, + "PROTECTED": "TRUE", + "SMILES": "NC1(CCSC1)C(=O)O", + "INCHIKEY": "SAKWWHXZZFRWCN-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "DL-Nip", 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"alpha", + "ANALOG": "X", + "MOL_WT": 144.13400000000001, + "LOGP": 0.09709999999999991, + "TPSA": 112.08, + "POPULARITY": 5.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@@H](C)N=[N+]=[N-])C(=O)O", + "INCHIKEY": "VFSRYBKOKKWXQW-GBXIJSLDSA-N" + }, + { + "PQ_SYMBOL": "Dap_3SMe", + "FULL_NAME": "(2S,3S)-2,3-Diaminobutanoic acid", + "IUPAC_CONDENSED": "Dap(3S-Me)", + "IUPAC": "(2S,3S)-2,3-diaminobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 118.136, + "LOGP": -1.2544999999999995, + "TPSA": 89.34, + "POPULARITY": 12.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@H](C)N)C(=O)O", + "INCHIKEY": "SXGMVGOVILIERA-HRFVKAFMSA-N" + }, + { + "PQ_SYMBOL": "Dap_3SMe_N3", + "FULL_NAME": "(2S,3S)-2-amino-3-azidobutanoic acid", + "IUPAC_CONDENSED": "Dap(3S-Me,N3)", + "IUPAC": "(2S,3S)-2-amino-3-azidobutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 144.13400000000001, + "LOGP": 0.09709999999999991, + "TPSA": 112.08, + 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267.20099999999996, + "LOGP": -0.04520000000000063, + "TPSA": 157.41, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CNc1(ccc(c2(nonc12))[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "XJSHCKMKWFWSIN-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Dap_AEEA", + "FULL_NAME": "(2S)-2-amino-3-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]propanoic acid", + "IUPAC_CONDENSED": "Dap(AEEA)", + "IUPAC": "(2S)-2-amino-3-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 249.26699999999994, + "LOGP": -2.4935999999999963, + "TPSA": 136.89999999999998, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CNC(=O)COCCOCCN)C(=O)O", + "INCHIKEY": "YXCRGFGHXSBVDR-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Dap_Aoa", + "FULL_NAME": "(2S)-2-amino-3-[(2-aminooxyacetyl)amino]propanoic acid", + "IUPAC_CONDENSED": "Dap(Aoa)", + "IUPAC": "(2S)-2-amino-3-((aminooxy)methylcarbonylamino)propanoic acid", + "TYPE": "Backbone", + 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"Nα-Fmoc- Nβ-(propargyloxy)carbonyl-L-2,3-diaminopropionic acid", + "IUPAC_CONDENSED": "Dap(Poc)", + "IUPAC": "(2S)-2-amino-3-((prop-2-yn-1-yl)oxycarbonylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 186.167, + "LOGP": -1.242299999999999, + "TPSA": 101.64999999999999, + "POPULARITY": 5.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CNC(=O)OCC#C)C(=O)O", + "INCHIKEY": "DPLCBUVRFWVIMS-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Dap_acetyl", + "FULL_NAME": "(2S)-3-Acetamido-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Dap(Ac)", + "IUPAC": "(2S)-2-amino-3-methylcarbonylaminopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 146.146, + "LOGP": -1.4655999999999998, + "TPSA": 92.42, + "POPULARITY": 17.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CNC(=O)C)C(=O)O", + "INCHIKEY": "YSPAKPPINKSOKX-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Dap_indolin1yl", + "FULL_NAME": "β-(indolin-1-yl)-L-alanine", + 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"(2S)-2-amino-3-(6-(nitrilomethyl)pyridin-3-ylcarbonylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 234.21499999999997, + "LOGP": -0.9050199999999997, + "TPSA": 129.1, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CNC(=O)c1(ccc(C#N)nc1))C(=O)O", + "INCHIKEY": "MPSCSPOGZYTHFN-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Dap_octanoyl", + "FULL_NAME": "(S)-2-amino-3-octanamidopropanoic acid", + "IUPAC_CONDENSED": "Dap(octanoyl)", + "IUPAC": "(2S)-2-amino-3-heptylcarbonylaminopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 230.30799999999994, + "LOGP": 0.8749999999999991, + "TPSA": 92.42, + "POPULARITY": 8.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CNC(=O)CCCCCCC)C(=O)O", + "INCHIKEY": "HXEZOTNYGXMRDJ-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Dap_palmitoyl", + "FULL_NAME": "(2S)-2-amino-3-(hexadecanoylamino)propanoic acid", + "IUPAC_CONDENSED": "Dap(palmitoyl)", + "IUPAC": "(2S)-2-amino-3-(pentadecylcarbonylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 342.524, + "LOGP": 3.995800000000002, + "TPSA": 92.42, + "POPULARITY": 6.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CNC(=O)CCCCCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "GINVXRGMDPCNIE-KRWDZBQOSA-N" + }, + { + "PQ_SYMBOL": "Dap_pent4ynoyl", + "FULL_NAME": "Nα-Fmoc-Nβ-pentynoyl-2,3-diaminopropionic acid", + "IUPAC_CONDENSED": "Dap(pent-4-ynoyl)", + "IUPAC": "(2S)-2-amino-3-(but-3-yn-1-ylcarbonylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 184.195, + "LOGP": -1.0721, + "TPSA": 92.42, + "POPULARITY": 4.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CNC(=O)CCC#C)C(=O)O", + "INCHIKEY": "SRTIWJLKADVKNK-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Deg", + "FULL_NAME": "Diethyl-Glycine", + "IUPAC_CONDENSED": "Deg", + "IUPAC": "2-amino-2-ethylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + 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"NC(CCCC)(CCCC)C(=O)O", + "INCHIKEY": "CAITYLFVJGDODP-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Deg_g_gdiallyl", + "FULL_NAME": "2,2-Bis(4-pentenyl)glycine", + "IUPAC_CONDENSED": "Deg(g,g-diallyl)", + "IUPAC": "2-amino-2-pent-4-enylhept-6-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 211.30499999999998, + "LOGP": 2.4810999999999996, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "NC(CCCC=C)(CCCC=C)C(=O)O", + "INCHIKEY": "GLCYDOIDTTZFGD-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Deg_g_gdivinyl", + "FULL_NAME": "2-amino-2-(but-3-en-1-yl)hex-5-enoic acid", + "IUPAC_CONDENSED": "Deg(g,g-divinyl)", + "IUPAC": "2-amino-2-(but-3-en-1-yl)hex-5-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 183.25099999999998, + "LOGP": 1.7008999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "NC(CCC=C)(CCC=C)C(=O)O", + "INCHIKEY": 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"(4S)-4-amino-4-(methoxycarbonyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 161.157, + "LOGP": -0.6484999999999999, + "TPSA": 89.62000000000002, + "POPULARITY": 12.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OC)CCC(=O)O", + "INCHIKEY": "SEWIYICDCVPBEW-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Glu-OSu", + "FULL_NAME": "(S)-4-amino-5-((2,5-dioxopyrrolidin-1-yl)oxy)-5-oxopentanoic acid", + "IUPAC_CONDENSED": "Glu-OSu", + "IUPAC": "(4S)-4-amino-4-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 244.20299999999995, + "LOGP": -1.2143000000000006, + "TPSA": 127.00000000000001, + "POPULARITY": 3.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)ON1(C(=O)CCC1=O))CCC(=O)O", + "INCHIKEY": "RJJBAKLTINWYFX-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Glu-al", + "FULL_NAME": "(4S)-4-Amino-5-oxopentanoic acid", + "IUPAC_CONDENSED": "Glu-al", + "IUPAC": "(4S)-4-amino-5-oxopentanoic 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175.18399999999997, + "LOGP": -0.25840000000000046, + "TPSA": 89.62000000000002, + "POPULARITY": 9.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCC(=O)OCC)C(=O)O", + "INCHIKEY": "XMQUEQJCYRFIQS-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Glu_OMe", + "FULL_NAME": "5-Methylester-L-Glutamate", + "IUPAC_CONDENSED": "Glu(OMe)", + "IUPAC": "(2S)-2-amino-4-(methoxycarbonyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Glu", + "MOL_WT": 161.15699999999998, + "LOGP": -0.6484999999999999, + "TPSA": 89.62000000000002, + "POPULARITY": 19.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCC(=O)OC)C(=O)O", + "INCHIKEY": "ZGEYCCHDTIDZAE-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Glu_Oallyl", + "FULL_NAME": "(S)-5-(allyloxy)-2-amino-5-oxopentanoic acid", + "IUPAC_CONDENSED": "Glu(Oallyl)", + "IUPAC": "(2S)-2-amino-4-(((prop-2-en-1-yl)oxy)carbonyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Glu", + "MOL_WT": 187.19499999999996, + "LOGP": -0.09230000000000033, 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"TRUE", + "SMILES": "NCC(=O)O[C@@]5(CC)c4cc3c2nc1ccccc1cc2Cn3c(=O)c4COC5=O", + "INCHIKEY": "JMZZXKLQQWGKQV-QFIPXVFZSA-N" + }, + { + "PQ_SYMBOL": "Gly_13benzodioxol5yl", + "FULL_NAME": "(S)-2-Amino-2-(benzo[D][1,3]dioxol-5-YL)acetic acid", + "IUPAC_CONDENSED": "Gly(1,3-benzodioxol-5-yl)", + "IUPAC": "(2S)-2-amino-2-(7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 195.17399999999998, + "LOGP": 0.4997, + "TPSA": 81.78, + "POPULARITY": 4.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c2(ccc1(OCOc1c2)))C(=O)O", + "INCHIKEY": "VFERSVITJKMHLM-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Gly_1Acpiperidin4yl", + "FULL_NAME": "Gly(1-Ac-piperidin-4-yl)", + "IUPAC_CONDENSED": "Gly(1-Ac-piperidin-4-yl)", + "IUPAC": "(2S)-2-(1-(acetyl)piperidin-4-yl)-2-aminoacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 200.238, + "LOGP": -0.34320000000000045, + "TPSA": 83.63, + "POPULARITY": 2.2, + 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"N[C@@H](CC(=C)Br)C(=O)O", + "INCHIKEY": "YTCSGBSYHNQHFD-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Gly_4piperidyl", + "FULL_NAME": "(2S)-2-amino-2-piperidin-4-ylacetic acid", + "IUPAC_CONDENSED": "Gly(4-piperidyl)", + "IUPAC": "(2S)-2-amino-2-(piperidin-4-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 158.20100000000002, + "LOGP": -0.6021000000000001, + "TPSA": 75.35, + "POPULARITY": 12.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CCNCC1))C(=O)O", + "INCHIKEY": "SRMWKNUAAAAUED-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Gly_Bn_3NO2", + "FULL_NAME": "2-amino-3-(3-nitrophenyl)prop-2-enoic acid", + "IUPAC_CONDENSED": "Gly(Bn(3-NO2))", + "IUPAC": "2-amino-3-(3-nitrophenyl)prop-2-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 208.17299999999994, + "LOGP": 0.9790000000000001, + "TPSA": 106.46, + "POPULARITY": 4.2, + "PROTECTED": "FALSE", + "SMILES": "NC(=Cc1(cccc(c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "XVEGZFITLIOXOZ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Gly_Bn_4OMe", + "FULL_NAME": "2-amino-3-(4-methoxyphenyl)prop-2-enoic acid", + "IUPAC_CONDENSED": "Gly(Bn(4-OMe))", + "IUPAC": "2-amino-3-(4-methoxyphenyl)prop-2-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 193.202, + "LOGP": 1.0794000000000001, + "TPSA": 72.55, + "POPULARITY": 6.6, + "PROTECTED": "FALSE", + "SMILES": "NC(=Cc1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "VBLXRBFONPGLBL-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Gly_CF3_CO2H", + "FULL_NAME": "2-Alpha-Carboxy-(3,3,3-Trifluoro)-L-Alanine", + "IUPAC_CONDENSED": "Gly(CF3,CO2H)", + "IUPAC": "2-amino-2-(trifluoromethyl)malonic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 187.073, + "LOGP": -0.5846, + "TPSA": 100.62000000000002, + "POPULARITY": 0.6, + "PROTECTED": "FALSE", + "SMILES": "NC(C(=O)O)(C(F)(F)F)C(=O)O", + "INCHIKEY": "CNSZRAUOSJANBF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Gly_CO2H", + "FULL_NAME": "L-Aminomalonic acid", + "IUPAC_CONDENSED": "Gly(CO2H)", + "IUPAC": "2-aminopropanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 119.07599999999998, + "LOGP": -1.5171000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 20.5, + "PROTECTED": "FALSE", + "SMILES": "NC(C(=O)O)C(=O)O", + "INCHIKEY": "JINBYESILADKFW-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Gly_Me_cPr", + "FULL_NAME": "(S)-2-amino-2-cyclopropylpropanoic acid", + "IUPAC_CONDENSED": "Gly(Me,cPr)", + "IUPAC": "(2S)-2-amino-2-cyclopropylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 10.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@](C)(C1(CC1))C(=O)O", + "INCHIKEY": "VRFYYCFVOBCXDL-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Gly_Me_ethynyl", + "FULL_NAME": "2-Ethynyl-D-alanine", + "IUPAC_CONDENSED": "Gly(Me,ethynyl)", + "IUPAC": "(2S)-2-amino-2-methylbut-3-ynoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 113.11599999999997, + "LOGP": -0.5784000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@](C)(C#C)C(=O)O", + "INCHIKEY": "CDDYDNDKMRLQEC-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Gly_Pr_Pr", + "FULL_NAME": "Dipropylglycine", + "IUPAC_CONDENSED": "Gly(Pr,Pr)", + "IUPAC": "2-amino-2-propylpentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 159.229, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 19.7, + "PROTECTED": "TRUE", + "SMILES": "NC(CCC)(CCC)C(=O)O", + "INCHIKEY": "CZHCGMZJLLOYJW-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Gly_adamantyl", + "FULL_NAME": "(S)-2-(adamantan-1-yl)-2-aminoacetic acid", + "IUPAC_CONDENSED": "Gly(adamantyl)", + "IUPAC": "(2S)-2-(adamantan-1-yl)-2-aminoacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 209.28899999999993, + "LOGP": 1.6147, + "TPSA": 63.32000000000001, + "POPULARITY": 9.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C32(CC1(CC(CC(C1)C2)C3)))C(=O)O", + "INCHIKEY": "NJRFVURYVWPLKB-PZLWRYNDSA-N" + }, + { + "PQ_SYMBOL": "Gly_allyl", + "FULL_NAME": "L-Allylglycine", + "IUPAC_CONDENSED": "Gly(allyl)", + "IUPAC": "(2S)-2-aminopent-4-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 115.13199999999999, + "LOGP": -0.025600000000000345, + "TPSA": 63.32000000000001, + "POPULARITY": 26.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC=C)C(=O)O", + "INCHIKEY": "WNNNWFKQCKFSDK-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Gly_allyl_allyl", + "FULL_NAME": "2-allyl-2-aminopent-4-enoic acid", + "IUPAC_CONDENSED": "Gly(allyl,allyl)", + "IUPAC": "2-amino-2-(prop-2-en-1-yl)pent-4-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 155.197, + "LOGP": 0.9207000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "NC(CC=C)(CC=C)C(=O)O", + "INCHIKEY": "VRYCIOSKXNZGLD-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Gly_benzofuran2yl", + "FULL_NAME": "(S)-2-Amino-2-(benzofuran-2-YL)acetic acid", + "IUPAC_CONDENSED": "Gly(benzofuran-2-yl)", + "IUPAC": "(2S)-2-amino-2-(1-benzofuran-2-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 191.18599999999995, + "LOGP": 1.5172, + "TPSA": 76.46, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c2(cc1(ccccc1o2)))C(=O)O", + "INCHIKEY": "PQSKXCUSMBAOPA-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Gly_bicyclo111pentylmethyl", + "FULL_NAME": "(2S)-2-amino-3-(1-bicyclo[1.1.1]pentanyl)propanoic acid", + "IUPAC_CONDENSED": "Gly(bicyclo[1.1.1]pentylmethyl)", + "IUPAC": "(2S)-2-amino-3-(bicyclo[1.1.1]pentan-1-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 155.197, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 5.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC12(CC(C1)C2))C(=O)O", + "INCHIKEY": "IENPWSBMRBJIBM-PIJYJLRNSA-N" + }, + { + "PQ_SYMBOL": "Gly_cBu", + "FULL_NAME": "2-cyclobutyl-L-glycine", + "IUPAC_CONDENSED": "Gly(cBu)", + "IUPAC": "(2S)-2-amino-2-cyclobutylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 7.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CCC1))C(=O)O", + "INCHIKEY": "FZENWFNLDOYYFB-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Gly_cBu_33diF", + "FULL_NAME": "(2S)-2-amino-2-(3,3-difluorocyclobutyl)acetic acid", + "IUPAC_CONDENSED": "Gly(cBu(3,3-diF))", + "IUPAC": "(2S)-2-amino-2-(3,3-difluorocyclobutyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 165.139, + "LOGP": 0.44359999999999994, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CC(F)(F)C1))C(=O)O", + "INCHIKEY": "WBCIBLSVJVPMDK-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Gly_cHept", + "FULL_NAME": "(S)-2-amino-2-cycloheptylacetic acid", + "IUPAC_CONDENSED": "Gly(cHept)", + "IUPAC": "(2S)-2-amino-2-cycloheptylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 6.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CCCCCC1))C(=O)O", + "INCHIKEY": "GMLQOIMQMLOTNY-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Gly_cPent", + "FULL_NAME": "L-Cyclopentylglycine", + "IUPAC_CONDENSED": "Gly(cPent)", + "IUPAC": "(2S)-2-amino-2-cyclopentylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 24.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CCCC1))C(=O)O", + "INCHIKEY": "XBPKRVHTESHFAA-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Gly_cPr", + "FULL_NAME": "L-Cyclopropylglycine", + "IUPAC_CONDENSED": "Gly(cPr)", + "IUPAC": "(2S)-2-amino-2-cyclopropylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 115.13199999999999, + "LOGP": -0.19170000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 15.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CC1))C(=O)O", + "INCHIKEY": "BUSBCPMSNBMUMT-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Gly_cPr_1Me", + "FULL_NAME": "2-(1-Methylcyclopropyl)glycine, (S)-", + "IUPAC_CONDENSED": "Gly(cPr(1-Me))", + "IUPAC": "(2S)-2-amino-2-(1-methylcyclopropyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 129.159, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(C)(CC1))C(=O)O", + "INCHIKEY": "BCTQUNGXIVZUSB-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "Gly_cPr_cPr", + "FULL_NAME": "2-Amino-2,2-dicyclopropylacetic acid", + "IUPAC_CONDENSED": "Gly(cPr,cPr)", + "IUPAC": "2-amino-2,2-dicyclopropylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 155.197, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 4.6, + "PROTECTED": "TRUE", + "SMILES": "NC(C1(CC1))(C2(CC2))C(=O)O", + "INCHIKEY": "XURKQOZJWNQCDW-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Gly_diMe", + "FULL_NAME": "3-aminoazetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "Gly(diMe)", + "IUPAC": "3-aminoazetidine-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 116.11999999999999, + "LOGP": -1.6282999999999996, + "TPSA": 75.35, + "POPULARITY": 8.8, + "PROTECTED": "TRUE", + "SMILES": "NC1(CNC1)C(=O)O", + "INCHIKEY": "DFSBPJSOVRGSTO-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Gly_imidazol4yl", + "FULL_NAME": "(2S)-2-amino-2-(1H-imidazol-5-yl)acetic acid", + "IUPAC_CONDENSED": "Gly(imidazol-4-yl)", + "IUPAC": "(2S)-2-amino-2-(1H-imidazol-5-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 141.13, + 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"FALSE", + "SMILES": "N/C(=C\\c1c[nH]c2ccccc12)C(=O)O", + "INCHIKEY": "HXAJMKJPBQFASJ-UITAMQMPSA-N" + }, + { + "PQ_SYMBOL": "Gly_naphth1yl", + "FULL_NAME": "(S)-Amino-naphthalen-1-yl-acetic acid", + "IUPAC_CONDENSED": "Gly(naphth-1-yl)", + "IUPAC": "(2S)-2-amino-2-naphthalen-1-ylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 201.22499999999997, + "LOGP": 1.9242000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c1(cccc2(ccccc12)))C(=O)O", + "INCHIKEY": "SCDZHZMVNQDLCM-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Gly_naphth2yl", + "FULL_NAME": "(S)-Amino-naphthalen-2-YL-acetic acid", + "IUPAC_CONDENSED": "Gly(naphth-2-yl)", + "IUPAC": "(2S)-2-amino-2-(naphthalen-2-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 201.22499999999997, + "LOGP": 1.9242000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 13.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c2(ccc1(ccccc1c2)))C(=O)O", + "INCHIKEY": "XAJPMFUAJFQIIT-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Gly_tBu", + "FULL_NAME": "3-Methyl-L-Valine", + "IUPAC_CONDENSED": "Gly(tBu)", + "IUPAC": "(2S)-2-amino-3,3-dimethylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 131.17499999999998, + "LOGP": 0.44439999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 41.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(C)(C)C)C(=O)O", + "INCHIKEY": "NPDBDJFLKKQMCM-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "Gly_tetrahydropyran4yl", + "FULL_NAME": "(S)-2-amino-2-(tetrahydro-2H-pyran-4-yl)acetic acid", + "IUPAC_CONDENSED": "Gly(tetrahydropyran-4-yl)", + "IUPAC": "(2S)-2-amino-2-(oxan-4-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 159.185, + "LOGP": -0.17510000000000053, + "TPSA": 72.55, + "POPULARITY": 8.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C1(CCOCC1))C(=O)O", + "INCHIKEY": "XLZJPHKIECMDPG-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Gly_thien2yl", + "FULL_NAME": "(2R)-2-amino-2-thiophen-2-ylacetic acid", + "IUPAC_CONDENSED": "Gly(thien-2-yl)", + "IUPAC": "(2R)-2-amino-2-(thiophen-2-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 157.194, + "LOGP": 0.8325000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 11.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c1(cccs1))C(=O)O", + "INCHIKEY": "XLMSKXASROPJNG-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Gly_thien3yl", + "FULL_NAME": "L-alpha-(3-Thienyl)glycine", + "IUPAC_CONDENSED": "Gly(thien-3-yl)", + "IUPAC": "(2S)-2-amino-2-(thiophen-3-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 157.194, + "LOGP": 0.8325000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 6.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c1(ccsc1))C(=O)O", + "INCHIKEY": "BVGBBSAQOQTNGF-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Gly_vinyl", + "FULL_NAME": "L-Vinylglycine", + "IUPAC_CONDENSED": "Gly(vinyl)", + "IUPAC": "(2S)-2-aminobut-3-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 101.10499999999999, + "LOGP": -0.41570000000000024, + "TPSA": 63.32000000000001, + "POPULARITY": 14.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C=C)C(=O)O", + "INCHIKEY": "RQVLGLPAZTUBKX-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "H", + "FULL_NAME": "L-Histidine", + "IUPAC_CONDENSED": "His", + "IUPAC": "(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "His", + "MOL_WT": 155.15699999999998, + "LOGP": -0.6359000000000001, + "TPSA": 92.0, + "POPULARITY": 93.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cnc[nH]1))C(=O)O", + "INCHIKEY": "HNDVDQJCIGZPNO-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "H2NCO-Met", + "FULL_NAME": "(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoic acid", + "IUPAC_CONDENSED": "H2NCO-Met", + "IUPAC": "(2S)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid", + "TYPE": "N-term cap", + 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"Epsilon-Trimethyl-L-Lysine", + "IUPAC_CONDENSED": "Lys(Me3)", + "IUPAC": "(2S)-2-amino-6-(trimethylammonio)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 189.279, + "LOGP": 0.27479999999999966, + "TPSA": 63.32000000000001, + "POPULARITY": 19.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCC[N+](C)(C)C)C(=O)O", + "INCHIKEY": "MXNRLFUSFKVQSK-QMMMGPOBSA-O" + }, + { + "PQ_SYMBOL": "Lys_MeOPEG2acetyl", + "FULL_NAME": "(S)-16-amino-10-oxo-2,5,8-trioxa-11-azaheptadecan-17-oic acid", + "IUPAC_CONDENSED": "Lys(MeO-PEG2-acetyl)", + "IUPAC": "(2S)-2-amino-6-(((2-((2-methoxyethyl)oxy)ethyl)oxy)methylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 306.35900000000004, + "LOGP": -0.6355999999999971, + "TPSA": 120.11, + "POPULARITY": 3.3, + "PROTECTED": "TRUE", + "SMILES": "COCCOCCOCC(=O)NCCCC[C@H](N)C(=O)O", + "INCHIKEY": "VMYYNDPDICUYSO-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Lys_Me_Ac", + "FULL_NAME": "N~6~-acetyl-N~6~-methyl-L-lysine", + "IUPAC_CONDENSED": "Lys(Me,Ac)", + "IUPAC": "(2S)-2-amino-6-((methyl)(acetyl)amino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 202.254, + "LOGP": 0.046899999999999664, + "TPSA": 83.63, + "POPULARITY": 9.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCN(C)C(=O)C)C(=O)O", + "INCHIKEY": "JDOAXXVMDRGGTF-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Lys_N62Abz", + "FULL_NAME": "N6-(2-aminobenzoyl)-L-lysine", + "IUPAC_CONDENSED": "Lys(N6-2Abz)", + "IUPAC": "(2S)-2-amino-6-(2-aminophenylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 265.3129999999999, + "LOGP": 0.5808, + "TPSA": 118.44000000000001, + "POPULARITY": 6.2, + "PROTECTED": "TRUE", + "SMILES": "N(C(=O)c1(ccccc1N))CCCC[C@H](N)C(=O)O", + "INCHIKEY": "XFEKVIYTYFYQPG-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Lys_N66Ahx", + "FULL_NAME": "(2S)-2-amino-6-(6-aminohexanoylamino)hexanoic acid", + "IUPAC_CONDENSED": "Lys(N6-6-Ahx)", + "IUPAC": "(2S)-2-amino-6-(6-aminohexanoylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 259.3499999999999, + "LOGP": 0.20390000000000114, + "TPSA": 118.44000000000001, + "POPULARITY": 3.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCCCN)C(=O)O", + "INCHIKEY": "DOLQRYIKBIJBOW-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Lys_N6Cys", + "FULL_NAME": "N6-(L-cysteinyl)-L-lysine", + "IUPAC_CONDENSED": "Lys(N6-Cys)", + "IUPAC": "(2S)-2-amino-6-((1R)-1-amino-2-sulfanylethylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 249.33599999999996, + "LOGP": -1.0580999999999992, + "TPSA": 118.44000000000001, + "POPULARITY": 6.0, + "PROTECTED": "TRUE", + "SMILES": "N(C(=O)[C@@H](N)CS)CCCC[C@H](N)C(=O)O", + "INCHIKEY": "ZPLTXTROMWYDIX-BQBZGAKWSA-N" + }, + { + "PQ_SYMBOL": "Lys_N6Thz", + "FULL_NAME": "(2S)-2-amino-6-{[(4R)-1,3-thiazolidin-4-yl]formamido}hexanoic acid", + "IUPAC_CONDENSED": "Lys(N6-Thz)", + "IUPAC": "(2S)-2-amino-6-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 261.347, + "LOGP": -0.652699999999999, + "TPSA": 104.45, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)[C@@H]1(CSCN1))C(=O)O", + "INCHIKEY": "WMQSFBUZDZBTKA-YUMQZZPRSA-N" + }, + { + "PQ_SYMBOL": "Lys_Poc", + "FULL_NAME": "N6-((prop-2-yn-1-yloxy)carbonyl)-L-lysine", + "IUPAC_CONDENSED": "Lys(Poc)", + "IUPAC": "(2S)-2-amino-6-((prop-2-yn-1-yl)oxycarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 228.24799999999996, + "LOGP": -0.0719999999999994, + "TPSA": 101.64999999999999, + "POPULARITY": 6.0, + "PROTECTED": "TRUE", + "SMILES": "C#CCOC(=O)NCCCC[C@H](N)C(=O)O", + "INCHIKEY": "KRFMMSZGIQEBIJ-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Lys_Pyranose_RRSS", + "FULL_NAME": "(S)-2-Amino-6-((((3AS,5AR,8AR,8BS)-2,2,7,7-tetramethyltetrahydro-3AH-bis([1,3]dioxolo)[4,5-B:4',5'-D]pyran-3A-YL)methyl)amino)hexanoic acid", + "IUPAC_CONDENSED": "Lys(Pyranose(RRSS))", + "IUPAC": "(2S)-2-amino-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 388.4610000000002, + "LOGP": 0.5563000000000013, + "TPSA": 121.50000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC[C@]32(OC[C@H]1(OC(O[C@H]1[C@@H]2OC(O3)(C)C)(C)C)))C(=O)O", + "INCHIKEY": "CUOGVCNNXSYYPD-OZDMPAMKSA-N" + }, + { + "PQ_SYMBOL": "Lys_Suc", + "FULL_NAME": "(2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic acid", + "IUPAC_CONDENSED": "Lys(Suc)", + "IUPAC": "(2S)-2-amino-6-(3-hydroxy-3-oxopropylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 246.26299999999998, + "LOGP": -0.45039999999999997, + "TPSA": 129.72, + "POPULARITY": 20.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCC(=O)O)C(=O)O", + "INCHIKEY": "ZAFOVBXOMIXMTH-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Lys_TAc", + "FULL_NAME": "6-N-Thiolacetyl-L-Lysine, N-epsilon-Thioacetyllysine", + "IUPAC_CONDENSED": "Lys(TAc)", + "IUPAC": "(2S)-2-amino-6-methylcarbonothioylaminohexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 204.295, + "LOGP": 0.5054999999999996, + "TPSA": 75.35, + "POPULARITY": 22.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(C)=S)C(=O)O", + "INCHIKEY": "SLVMGVMSUOULGW-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Lys_Tfa", + "FULL_NAME": "N6-trifluoroacetyl-L-lysine", + "IUPAC_CONDENSED": "Lys(Tfa)", + "IUPAC": "(2S)-2-amino-6-(trifluoromethylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 242.19699999999997, + "LOGP": 0.24709999999999943, + "TPSA": 92.42, + "POPULARITY": 10.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O", + "INCHIKEY": "PZZHRSVBHRVIMI-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Lys_acetyl", + "FULL_NAME": "N6-Acetyl-L-Lysine", + "IUPAC_CONDENSED": "Lys(Ac)", + "IUPAC": "(2S)-2-amino-6-methylcarbonylaminohexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 188.227, + "LOGP": -0.2953000000000006, + "TPSA": 92.42, + "POPULARITY": 40.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)C)C(=O)O", + "INCHIKEY": "DTERQYGMUDWYAZ-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Lys_acryloyl", + "FULL_NAME": "(S)-6-Acrylamido-2-aminohexanoic acid", + "IUPAC_CONDENSED": "Lys(acryloyl)", + "IUPAC": "(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 200.238, + "LOGP": -0.12920000000000048, + "TPSA": 92.42, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)C=C)C(=O)O", + "INCHIKEY": "IXKBZVCSFYNRBY-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Lys_b_bdiMe", + "FULL_NAME": "(2S)-2,6-diamino-3,3-dimethylhexanoic acid", + "IUPAC_CONDENSED": "Lys(b,b-diMe)", + "IUPAC": "(2S)-2,6-diamino-3,3-dimethylhexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 174.244, + "LOGP": 0.16339999999999938, + "TPSA": 89.34, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(C)(C)CCCN)C(=O)O", + "INCHIKEY": "YKUUSJHRPINHGQ-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "Lys_biotinyl", + "FULL_NAME": "N(epsilon)-biotinyl-L-lysine, Biocytin", + "IUPAC_CONDENSED": "Lys(biotinyl)", + "IUPAC": "(2S)-2-amino-6-(4-((1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 372.49100000000004, + "LOGP": 0.41060000000000124, + "TPSA": 133.54999999999998, + "POPULARITY": 7.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCC[C@@H]2(SC[C@@H]1(NC(=O)N[C@@H]12)))C(=O)O", + "INCHIKEY": "BAQMYDQNMFBZNA-MNXVOIDGSA-N" + }, + { + "PQ_SYMBOL": "Lys_biotinylAhx", + "FULL_NAME": "N6-(6-(5-((3aR,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoyl)-L-lysine", + "IUPAC_CONDENSED": "Lys(biotinyl-Ahx)", + "IUPAC": "(2S)-2-amino-6-(5-(4-((1R,2S,5S)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)pentylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 485.6510000000002, + "LOGP": 1.0872000000000024, + "TPSA": 162.64999999999998, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(=O)O", + "INCHIKEY": "KNQOLBXPUROEDZ-PFRQMTDMSA-N" + }, + { + "PQ_SYMBOL": "Lys_biotinylPEG12propanoyl", + "FULL_NAME": "Lys(biotinyl-PEG12-propanoyl)", + "IUPAC_CONDENSED": "Lys(biotinyl-PEG12-propanoyl)", + "IUPAC": "(2S)-2-amino-6-(2-((2-((2-((2-((2-((2-((2-((2-((2-((2-((2-((2-((2-(4-((1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 972.2059999999998, + "LOGP": 0.11610000000000298, + "TPSA": 273.40999999999997, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1(SC[C@@H]2(NC(=O)N[C@H]12)))C(=O)O", + "INCHIKEY": "AKMVRPFMINCEAX-XVDINJISSA-N" + }, + { + "PQ_SYMBOL": "Lys_biotinylPEG4propanoyl", + "FULL_NAME": "Lys(biotinyl-PEG4-propanoyl)", + "IUPAC_CONDENSED": "Lys(biotinyl-PEG4-propanoyl)", + "IUPAC": "(2S)-2-amino-6-(2-((2-((2-((2-((2-(4-((1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethyl)oxy)ethylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 619.7820000000005, + "LOGP": -0.016699999999991944, + "TPSA": 199.57, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1(SC[C@@H]2(NC(=O)N[C@H]12)))C(=O)O", + "INCHIKEY": "DFRJIZUZDBDEJU-UEOMBKFZSA-N" + }, + { + "PQ_SYMBOL": "Lys_but2enoyl", + "FULL_NAME": "(E)-N6-(but-2-enoyl)-L-lysine", + "IUPAC_CONDENSED": "Lys(but-2-enoyl)", + "IUPAC": "(2S)-2-amino-6-((1E)-prop-1-en-1-ylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 214.26500000000001, + "LOGP": 0.26089999999999985, + "TPSA": 92.42, + "POPULARITY": 19.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)/C=C/C)C(=O)O", + "INCHIKEY": "IZHPCCLNIDDVFG-NCJLJLRUSA-N" + }, + { + "PQ_SYMBOL": "Lys_coumarin3carbonyl_7OH", + "FULL_NAME": "(2S)-2-amino-6-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]hexanoic acid", + "IUPAC_CONDENSED": "Lys(coumarin-3-carbonyl(7-OH))", + "IUPAC": "(2S)-2-amino-6-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 334.32800000000015, + "LOGP": 0.8105999999999993, + "TPSA": 142.85999999999999, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)c2(cc1(ccc(O)cc1oc2=O)))C(=O)O", + "INCHIKEY": "QYOUXTJCRWPQLR-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "Lys_coumarin3carbonyl_7OMe", + "FULL_NAME": "(2S)-2-amino-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoic acid", + "IUPAC_CONDENSED": "Lys(coumarin-3-carbonyl(7-OMe))", + "IUPAC": "(2S)-2-amino-6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 348.35500000000013, + "LOGP": 1.1135999999999995, + "TPSA": 131.85999999999999, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)c2(cc1(ccc(OC)cc1oc2=O)))C(=O)O", + "INCHIKEY": "NEYUPBWLDXEJGK-ZDUSSCGKSA-N" + }, + { + "PQ_SYMBOL": "Lys_decanoyl", + "FULL_NAME": "N6-decanoyl-L-lysine", + "IUPAC_CONDENSED": "Lys(decanoyl)", + "IUPAC": "(2S)-2-amino-6-nonylcarbonylaminohexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 300.443, + "LOGP": 2.8255, + "TPSA": 92.42, + "POPULARITY": 6.9, + "PROTECTED": "TRUE", + "SMILES": "CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O", + "INCHIKEY": "JVGQYGXDASKPJW-AWEZNQCLSA-N" + }, + { + "PQ_SYMBOL": "Lys_heptanoyl", + "FULL_NAME": "(2S)-2-Amino-6-(heptanoylamino)hexanoic acid", + "IUPAC_CONDENSED": "Lys(heptanoyl)", + "IUPAC": "(2S)-2-amino-6-(heptanoylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 258.3619999999999, + "LOGP": 1.655199999999999, + "TPSA": 92.42, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCCCC)C(=O)O", + "INCHIKEY": "MIPVNXBAKZBUIK-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Lys_hex5ynoyl", + "FULL_NAME": "Lys(hex-5-ynoyl)", + "IUPAC_CONDENSED": "Lys(hex-5-ynoyl)", + "IUPAC": "(2S)-2-amino-6-(pent-4-yn-1-ylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 240.30299999999997, + "LOGP": 0.4882999999999997, + "TPSA": 92.42, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCC#C)C(=O)O", + "INCHIKEY": "SHTKBDKDVSDMIS-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Lys_hexanoyl", + "FULL_NAME": "N6-Caproyl-L-lysine", + "IUPAC_CONDENSED": "Lys(hexanoyl)", + "IUPAC": "(2S)-2-amino-6-(hexanoylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 244.33499999999995, + "LOGP": 1.265099999999999, + "TPSA": 92.42, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCCC)C(=O)O", + "INCHIKEY": "XDKVCMBARNEADF-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Lys_iPr", + "FULL_NAME": "N6-Isopropyl-L-Lysine", + "IUPAC_CONDENSED": "Lys(iPr)", + "IUPAC": "(2S)-2-amino-6-((propan-2-yl)amino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 188.271, + "LOGP": 0.5665999999999998, + "TPSA": 75.35, + "POPULARITY": 21.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(C)C)C(=O)O", + "INCHIKEY": "CBAWNLIZBXJSFS-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Lys_lauroyl", + "FULL_NAME": "Lauroyl Lysine", + "IUPAC_CONDENSED": "Lys(lauroyl)", + "IUPAC": "(2S)-2-amino-6-(dodecanoylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 328.497, + "LOGP": 3.6057000000000006, + "TPSA": 92.42, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCCCCCCCCC)C(=O)O", + "INCHIKEY": "GYDYJUYZBRGMCC-INIZCTEOSA-N" + }, + { + "PQ_SYMBOL": "Lys_malonyl", + "FULL_NAME": "N6-(2-Carboxyacetyl)-L-lysine", + "IUPAC_CONDENSED": "Lys(malonyl)", + "IUPAC": "(2S)-2-amino-6-[(2-carboxyacetyl)amino]hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 232.236, + "LOGP": -0.8404999999999994, + "TPSA": 129.72, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CC(=O)O)C(=O)O", + "INCHIKEY": "MCSXQLOMUKSQTN-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Lys_myristoyl", + "FULL_NAME": "N~6~-tetradecanoyl-L-lysine", + "IUPAC_CONDENSED": "Lys(myristoyl)", + "IUPAC": "(2S)-2-amino-6-(tridecylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 356.5510000000001, + "LOGP": 4.385900000000002, + "TPSA": 92.42, + "POPULARITY": 19.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "XTLFOGNEQSPWGW-SFHVURJKSA-N" + }, + { + "PQ_SYMBOL": "Lys_nicotinoyl", + "FULL_NAME": "N6-(3-Pyridinylcarbonyl)-L-Lysine", + "IUPAC_CONDENSED": "Lys(nicotinoyl)", + "IUPAC": "(2S)-2-amino-6-(pyridin-3-ylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 251.28600000000003, + "LOGP": 0.39359999999999906, + "TPSA": 105.30999999999999, + "POPULARITY": 8.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)c1(cccnc1))C(=O)O", + "INCHIKEY": "GPGQRQZBZHOSJY-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Lys_octanoyl", + "FULL_NAME": "N6-octanoyl-L-lysine", + "IUPAC_CONDENSED": "Lys(octanoyl)", + "IUPAC": "(2S)-2-amino-6-heptylcarbonylaminohexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 272.38899999999995, + "LOGP": 2.0453, + "TPSA": 92.42, + "POPULARITY": 9.6, + "PROTECTED": "TRUE", + "SMILES": "CCCCCCCC(=O)NCCCC[C@H](N)C(=O)O", + "INCHIKEY": "DUZODDYGMSCYMJ-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "Lys_palmitoyl", + "FULL_NAME": "N6-palmitoyl-L-lysine", + "IUPAC_CONDENSED": "Lys(palmitoyl)", + "IUPAC": "(2S)-2-amino-6-(pentadecylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 384.6050000000002, + "LOGP": 5.166100000000003, + "TPSA": 92.42, + "POPULARITY": 8.4, + "PROTECTED": "TRUE", + "SMILES": "CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O", + "INCHIKEY": "IWKZTTDNVPAHNP-FQEVSTJZSA-N" + }, + { + "PQ_SYMBOL": "Lys_pent4ynoyl", + "FULL_NAME": "N6-(pent-4-ynoyl)-L-lysine", + "IUPAC_CONDENSED": "Lys(pent-4-ynoyl)", + "IUPAC": "(2S)-2-amino-6-(but-3-yn-1-ylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 226.27599999999998, + "LOGP": 0.09820000000000079, + "TPSA": 92.42, + "POPULARITY": 6.0, + "PROTECTED": "TRUE", + "SMILES": "C#CCCC(=O)NCCCC[C@H](N)C(=O)O", + "INCHIKEY": "RYIXPBHBRDRADN-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Lys_propionyl", + "FULL_NAME": "N6-propionyl-L-lysine", + "IUPAC_CONDENSED": "Lys(propionyl)", + "IUPAC": "(2S)-2-amino-6-ethylcarbonylaminohexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 202.254, + "LOGP": 0.09479999999999905, + "TPSA": 92.42, + "POPULARITY": 19.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CC)C(=O)O", + "INCHIKEY": "PCANIHQHQYUJPY-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Lys_stearoyl", + "FULL_NAME": "N6-(1-oxooctadecyl)-L-lysine", + "IUPAC_CONDENSED": "Lys(stearoyl)", + "IUPAC": "(2S)-2-amino-6-(octadecanoylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 412.6590000000003, + "LOGP": 5.946300000000005, + "TPSA": 92.42, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "PQOQDGZTLPYXJD-QFIPXVFZSA-N" + }, + { + "PQ_SYMBOL": "Lys_undec10ynoyl", + "FULL_NAME": "Lys(undec-10-ynoyl)", + "IUPAC_CONDENSED": "Lys(undec-10-ynoyl)", + "IUPAC": "(2S)-2-amino-6-(dec-9-yn-1-ylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 310.43799999999993, + "LOGP": 2.4387999999999996, + "TPSA": 92.42, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)CCCCCCCCC#C)C(=O)O", + "INCHIKEY": "HWJKIDXFPJRLAD-HNNXBMFYSA-N" + }, + { + "PQ_SYMBOL": "M", + "FULL_NAME": "L-Methionine", + "IUPAC_CONDENSED": "Met", + "IUPAC": "(2S)-2-amino-4-(methylsulfanyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 149.215, + "LOGP": 0.1513999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 92.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCSC)C(=O)O", + "INCHIKEY": "FFEARJCKVFRZRR-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Mbzl-Gly-", + "FULL_NAME": "2-[(4-methylphenyl)methylamino]acetic acid", + "IUPAC_CONDENSED": "Mbzl-Gly-", + "IUPAC": "2-(((4-methylphenyl)methyl)amino)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.16922, + "TPSA": 49.33, + "POPULARITY": 15.5, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccc(C)cc1))CC(=O)O", + "INCHIKEY": "LZBYHWQHNZFDSR-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Me-", + "FULL_NAME": "N-Terminal methyl", + "IUPAC_CONDENSED": "Me-", + "IUPAC": "methanol", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 32.042, + "LOGP": -0.3915, + "TPSA": 20.23, + "POPULARITY": 2.0, + "PROTECTED": "FALSE", + "SMILES": "CO", + "INCHIKEY": "OKKJLVBELUTLKV-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Me-2Thi", + "FULL_NAME": "(2S)-2-(methylamino)-3-thiophen-2-ylpropanoic acid", + "IUPAC_CONDENSED": "Me-2Thi", + "IUPAC": "(2S)-2-(methylamino)-3-thiophen-2-ylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 185.24799999999996, + "LOGP": 0.9631999999999998, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(cccs1))C(=O)O", + "INCHIKEY": "OPSHXRJYPVSUEF-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Me-4-aminomethyl-cHex-1-CO2H_1r_4r", + "FULL_NAME": "trans-4-Methylaminomethyl-cyclohexanecarboxylic acid", + "IUPAC_CONDENSED": "Me-4-aminomethyl-cHex-1-CO2H(1r,4r)", + "IUPAC": "4-(methylaminomethyl)cyclohexane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "epsilon", + "ANALOG": "Ala", + "MOL_WT": 171.24, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 12.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)C[C@H]1CC[C@@H](CC1)C(=O)O", + "INCHIKEY": "IDMTVFPMTNDKTC-ZKCHVHJHSA-N" + }, + { + "PQ_SYMBOL": "Me-Ala-NH2", + "FULL_NAME": "N^2^-methyl-L-alaninamide", + "IUPAC_CONDENSED": "Me-Ala-NH2", + "IUPAC": "(2S)-2-(methylamino)propanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 102.137, + "LOGP": -0.9204000000000003, + "TPSA": 55.12, + "POPULARITY": 17.4, + "PROTECTED": "FALSE", + "SMILES": "N(C)[C@@H](C)C(N)=O", + "INCHIKEY": "QKNFFJHHPCWXTH-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Me-Ala-OMe", + "FULL_NAME": "methyl (2S)-2-(methylamino)propanoate", + "IUPAC_CONDENSED": "Me-Ala-OMe", + "IUPAC": "methyl (2S)-2-(methylamino)propanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 117.14799999999998, + "LOGP": -0.23270000000000035, + "TPSA": 38.33, + "POPULARITY": 17.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](C)C(=O)OC", + "INCHIKEY": "PQIUHUKRJAOTLS-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Me-D-Ala-OMe", + "FULL_NAME": "methyl (2R)-2-(methylamino)propanoate", + "IUPAC_CONDENSED": "Me-D-Ala-OMe", + "IUPAC": "methyl (2R)-2-(methylamino)propanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 117.14799999999998, + "LOGP": -0.23270000000000035, + "TPSA": 38.33, + "POPULARITY": 14.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](C)C(=O)OC", + "INCHIKEY": "PQIUHUKRJAOTLS-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "Me-D-hPhe", + "FULL_NAME": "(R)-2-(Methylamino)-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "Me-D-hPhe", + "IUPAC": "(2R)-2-(methylamino)-4-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.2918, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CCc1(ccccc1))C(=O)O", + "INCHIKEY": "NVXKJPGRZSDYPK-SNVBAGLBSA-N" + }, + { + "PQ_SYMBOL": "Me-His-NH2", + "FULL_NAME": "N-ALPHA-METHYL-L-HISTIDINAMIDE", + "IUPAC_CONDENSED": "Me-His-NH2", + "IUPAC": "(2S)-3-(1H-imidazol-4-yl)-2-(methylamino)propanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 168.20000000000002, + "LOGP": -0.9744999999999999, + "TPSA": 83.8, + "POPULARITY": 13.2, + "PROTECTED": "FALSE", + "SMILES": "N(C)[C@H](C(=O)N)Cc1c[nH]cn1", + "INCHIKEY": "IKHTZFHDCRBHBJ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Me-Pra", + "FULL_NAME": "(2S)-2-(methylamino)pent-4-ynoic acid", + "IUPAC_CONDENSED": "Me-Pra", + "IUPAC": "(2S)-2-(methylamino)pent-4-ynoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 127.14299999999997, + "LOGP": -0.31770000000000015, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC#C)C(=O)O", + "INCHIKEY": "DMGYERSWNFEQDT-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Me-b-3-oxa-Ac4c", + "FULL_NAME": "2-[3-(Methylamino)oxetan-3-yl]acetic acid", + "IUPAC_CONDENSED": "Me-b-3-oxa-Ac4c", + "IUPAC": "2-(3-(methylamino)-1-oxacyclobutan-3-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5505000000000002, + "TPSA": 58.56, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)C1(COC1)CC(=O)O", + "INCHIKEY": "JDTXERDDQPGWAI-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Me-bAib", + "FULL_NAME": "2-Methyl-3-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-bAib", + "IUPAC": "2-methyl-3-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": -0.07349999999999995, + "TPSA": 49.33, + "POPULARITY": 16.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)CC(C)C(=O)O", + "INCHIKEY": "JFOYDXJQOLMUES-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Me-bLeu_R", + "FULL_NAME": "(R)-4-Methyl-3-(methylamino)pentanoic acid", + "IUPAC_CONDENSED": "Me-bLeu(R)", + "IUPAC": "(3R)-4-methyl-3-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 145.202, + "LOGP": 0.7051000000000001, + "TPSA": 49.33, + "POPULARITY": 12.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](C(C)C)CC(=O)O", + "INCHIKEY": "CXLPKVYJLITGLF-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "Me-bLeu_S", + "FULL_NAME": "(S)-4-Methyl-3-(methylamino)pentanoic acid", + "IUPAC_CONDENSED": "Me-bLeu(S)", + "IUPAC": "(3S)-4-methyl-3-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 145.202, + "LOGP": 0.7051000000000001, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](C(C)C)CC(=O)O", + "INCHIKEY": "CXLPKVYJLITGLF-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Me-bPhe", + "FULL_NAME": "3-(Methylamino)-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "Me-bPhe", + "IUPAC": "3-(methylamino)-3-phenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 179.21899999999994, + "LOGP": 1.4218, + "TPSA": 49.33, + "POPULARITY": 13.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)C(c1(ccccc1))CC(=O)O", + "INCHIKEY": "ZENXBHNUVVFNRD-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Me-hLeu", + "FULL_NAME": "(2S)-5-methyl-2-(methylamino)hexanoic acid", + "IUPAC_CONDENSED": "Me-hLeu", + "IUPAC": "(2S)-5-methyl-2-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 159.22899999999998, + "LOGP": 1.0952, + "TPSA": 49.33, + "POPULARITY": 19.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCC(C)C)C(=O)O", + "INCHIKEY": "NEBSZBVQOBTMPC-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Me-hPhe", + "FULL_NAME": "N-Methyl-Homo-L-Phenylalanine", + "IUPAC_CONDENSED": "Me-hPhe", + "IUPAC": "(2S)-2-(methylamino)-4-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.2918, + "TPSA": 49.33, + "POPULARITY": 16.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCc1(ccccc1))C(=O)O", + "INCHIKEY": "NVXKJPGRZSDYPK-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Me-hPhe_2Cl", + "FULL_NAME": "(2S)-4-(2-chlorophenyl)-2-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-hPhe(2-Cl)", + "IUPAC": "(2S)-4-(2-chlorophenyl)-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 227.69099999999997, + "LOGP": 1.9452, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCc1(ccccc1Cl))C(=O)O", + "INCHIKEY": "CXQPFJVZGDKOTE-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Me-hPhe_3Cl", + "FULL_NAME": "(2S)-4-(3-chlorophenyl)-2-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-hPhe(3-Cl)", + "IUPAC": "(2S)-4-(3-chlorophenyl)-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 227.69099999999997, + "LOGP": 1.9452, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCc1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "TUWREANWYYHVIG-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Me-hPhe_4Cl", + "FULL_NAME": "(2S)-4-(4-chlorophenyl)-2-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-hPhe(4-Cl)", + "IUPAC": "(2S)-4-(4-chlorophenyl)-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 227.69099999999997, + "LOGP": 1.9452, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCc1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "QRKKMRWAIDPRGS-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "MeO-bAla", + "FULL_NAME": "3-(methoxyamino)propanoic acid", + "IUPAC_CONDENSED": "MeO-bAla", + "IUPAC": "3-(methoxyamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 119.11999999999999, + "LOGP": -0.3879000000000004, + "TPSA": 58.56, + "POPULARITY": 11.6, + "PROTECTED": "TRUE", + "SMILES": "N(OC)CCC(=O)O", + "INCHIKEY": "VKDCHAMVLXCQRF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "MeOCO-Trp", + "FULL_NAME": "(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoic acid", + "IUPAC_CONDENSED": "MeOCO-Trp", + "IUPAC": "(2S)-3-(7-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-9-yl)-2-methoxycarbonylaminopropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 262.26499999999993, + "LOGP": 1.5195999999999996, + "TPSA": 91.42, + "POPULARITY": 11.1, + "PROTECTED": "TRUE", + "SMILES": "c2cc1c(cc2)c(c[nH]1)C[C@H](NC(=O)OC)C(=O)O", + "INCHIKEY": "YYZYDKOBSFGJNZ-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "MeOCO-Val", + "FULL_NAME": "(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid", + "IUPAC_CONDENSED": "MeOCO-Val", + "IUPAC": "(2S)-2-methoxycarbonylamino-3-methylbutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 175.18399999999997, + "LOGP": 0.4515999999999997, + "TPSA": 75.63, + "POPULARITY": 15.9, + "PROTECTED": "TRUE", + "SMILES": "COC(=O)N[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "CEFVHPDFGLDQKU-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "MeOEt-bAla", + "FULL_NAME": "3-[(2-Methoxyethyl)amino]propanoic acid", + "IUPAC_CONDENSED": "MeOEt-bAla", + "IUPAC": "3-((2-methoxyethyl)amino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 147.174, + "LOGP": -0.30290000000000045, + "TPSA": 58.56, + "POPULARITY": 15.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCOC)CCC(=O)O", + "INCHIKEY": "BVGXKFLELPHBDT-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "MeOPhS-Bz_NMeiPrsulfonamido", + "FULL_NAME": "2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid", + "IUPAC_CONDENSED": "MeOPhS-Bz(NMeiPr-sulfonamido)", + "IUPAC": "2-((4-methoxyphenyl)sulfanyl)-5-((propan-2-yl)(methyl)sulfamoyl)benzoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 395.5020000000002, + "LOGP": 3.573500000000002, + "TPSA": 83.91000000000001, + "POPULARITY": 0.8, + "PROTECTED": "FALSE", + "SMILES": "COc2ccc(cc2)Sc1c(cc(cc1)S(=O)(=O)N(C)C(C)C)C(=O)O", + "INCHIKEY": "RKJXIRNKSLSTPR-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Mes-Val", + "FULL_NAME": "(2S)-2-(methanesulfonamido)-3-methylbutanoic acid", + "IUPAC_CONDENSED": "Mes-Val", + "IUPAC": "(2S)-3-methyl-2-methylsulfonylaminobutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 195.23999999999998, + "LOGP": -0.35520000000000046, + "TPSA": 83.47, + "POPULARITY": 9.4, + "PROTECTED": "TRUE", + "SMILES": "O=S(=O)(C)N[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "AKFZJYZYVABSGC-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Met-Gly", + "FULL_NAME": "L-methionylglycine", + "IUPAC_CONDENSED": "Met-Gly", + "IUPAC": "2-((1S)-1-amino-3-(methylsulfanyl)propylcarbonylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 206.267, + "LOGP": -0.7324000000000002, + "TPSA": 92.42, + "POPULARITY": 11.0, + "PROTECTED": "TRUE", + "SMILES": "N(C(=O)[C@@H](N)CCSC)CC(=O)O", + "INCHIKEY": "QXOHLNCNYLGICT-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Met-OEt", + "FULL_NAME": "ethyl (2S)-2-amino-4-methylsulfanylbutanoate", + "IUPAC_CONDENSED": "Met-OEt", + "IUPAC": "ethyl (2S)-2-amino-4-(methylsulfanyl)butanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 177.269, + "LOGP": 0.6298999999999999, + "TPSA": 52.32000000000001, + "POPULARITY": 9.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OCC)CCSC", + "INCHIKEY": "ARJXIGOIOGJAKR-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Met-OMe", + "FULL_NAME": "L-Methionine methyl ester", + "IUPAC_CONDENSED": "Met-OMe", + "IUPAC": "methyl (2S)-2-amino-4-(methylsulfanyl)butanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 163.242, + "LOGP": 0.2398, + "TPSA": 52.32000000000001, + "POPULARITY": 16.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OC)CCSC", + "INCHIKEY": "UIHPNZDZCOEZEN-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Met-SH", + "FULL_NAME": "(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol", + "IUPAC_CONDENSED": "Met-SH", + "IUPAC": "(2S)-2-amino-4-(methylsulfanyl)-1-thioxobutan-1-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 165.28300000000002, + "LOGP": 0.9522000000000002, + "TPSA": 46.25, + "POPULARITY": 22.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(O)=S)CCSC", + "INCHIKEY": "IXNUCNJMRZVHDV-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Met_62F", + "FULL_NAME": "S-(DIFLUOROMETHYL)HOMOCYSTEINE", + "IUPAC_CONDENSED": "Met(6-2F)", + "IUPAC": "(2S)-2-amino-4-((difluoromethyl)sulfanyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 185.195, + "LOGP": 0.7442, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)O)CCSC(F)F", + "INCHIKEY": "YHBNXKYHZMAFED-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Met_CO2H", + "FULL_NAME": "S-carboxymethyl-homocysteine", + "IUPAC_CONDENSED": "Met(CO2H)", + "IUPAC": "(2S)-2-amino-4-(carboxymethylsulfanyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 193.224, + "LOGP": -0.3938000000000004, + "TPSA": 100.62000000000002, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCSCC(=O)O)C(=O)O", + "INCHIKEY": "BWLMCOKQHQOEEE-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Met_EtO2H", + "FULL_NAME": "S-carboxyethyl-l-homocysteine", + "IUPAC_CONDENSED": "Met(EtO2H)", + "IUPAC": "(2S)-2-amino-4-(2-carboxyethylsulfanyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 207.251, + "LOGP": -0.0037000000000005917, + "TPSA": 100.62000000000002, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCSCCC(=O)O)C(=O)O", + "INCHIKEY": "QBETWIZYARXLPZ-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Met_MeNH2", + "FULL_NAME": "S-((R)-3-(allyloxy)-2-amino-3-oxopropyl)-L-homocysteine", + "IUPAC_CONDENSED": "Met(MeNH2)", + "IUPAC": "(2S)-2-amino-4-(((2R)-2-amino-3-oxo-3-((prop-2-en-1-yl)oxy)propyl)sulfanyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 262.3309999999999, + "LOGP": -0.4218999999999989, + "TPSA": 115.64, + "POPULARITY": 2.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCSC[C@H](N)C(=O)OCC=C)C(=O)O", + "INCHIKEY": "NVESXHCHBASTJR-YUMQZZPRSA-N" + }, + { + "PQ_SYMBOL": "Met_O", + "FULL_NAME": "L-Methionine Sulfoxide", + "IUPAC_CONDENSED": "Met(O)", + "IUPAC": "(2S)-2-amino-4-(methylsulfinyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 165.214, + "LOGP": -0.8331000000000004, + "TPSA": 80.39, + "POPULARITY": 20.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCS(=O)C)C(=O)O", + "INCHIKEY": "QEFRNWWLZKMPFJ-YGVKFDHGSA-N" + }, + { + "PQ_SYMBOL": "Met_O2", + "FULL_NAME": "L-Methionine Sulfone", + "IUPAC_CONDENSED": "Met(O2)", + "IUPAC": "(2S)-2-amino-4-(methylsulfonyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 181.213, + "LOGP": -1.167, + "TPSA": 97.46000000000001, + "POPULARITY": 32.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCS(=O)(=O)C)C(=O)O", + "INCHIKEY": "UCUNFLYVYCGDHP-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Met_Pr", + "FULL_NAME": "L-Buthionine", + "IUPAC_CONDENSED": "Met(Pr)", + "IUPAC": "(2S)-2-amino-4-butylsulfanylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 191.296, + "LOGP": 1.3216999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCSCCCC)C(=O)O", + "INCHIKEY": "LAXXPOJCFVMVAX-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Met_S3F", + "FULL_NAME": "Trifluoro-L-Methionine", + "IUPAC_CONDENSED": "Met(S-3F)", + "IUPAC": "(2S)-2-amino-4-((trifluoromethyl)sulfanyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 203.18499999999997, + "LOGP": 1.0414, + "TPSA": 63.32000000000001, + "POPULARITY": 10.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCSC(F)(F)F)C(=O)O", + "INCHIKEY": "YLJLTSVBCXYTQK-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "Met_SO", + "FULL_NAME": "S-OXYMETHIONINE", + "IUPAC_CONDENSED": "Met(S-O)", + "IUPAC": "(2S)-2-amino-4-((S)-methylsulfinyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 165.214, + "LOGP": -0.8331000000000004, + "TPSA": 80.39, + "POPULARITY": 21.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC[S@@](=O)C)C(=O)O", + "INCHIKEY": "QEFRNWWLZKMPFJ-MFXDVPHUSA-N" + }, + { + "PQ_SYMBOL": "Met_ethynyl", + "FULL_NAME": "(2S)-2-amino-4-prop-2-ynylsulfanylbutanoic acid", + "IUPAC_CONDENSED": "Met(ethynyl)", + "IUPAC": "(2S)-2-amino-4-prop-2-ynylsulfanylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 173.237, + "LOGP": 0.15479999999999977, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCSCC#C)C(=O)O", + "INCHIKEY": "ZKPBZLQVASOHOQ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Ms-spiroindoline-piperidine", + "FULL_NAME": "1-(Methylsulfonyl)spiro[indoline-3,4'-piperidine]", + "IUPAC_CONDENSED": "Ms-spiro[indoline-piperidine]", + "IUPAC": "1-(methylsulfonyl)spiro[indoline-3,4'-piperidine]", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 266.366, + "LOGP": 1.0874, + "TPSA": 49.410000000000004, + "POPULARITY": 7.8, + "PROTECTED": "TRUE", + "SMILES": "N3CCC2(CC3)c1ccccc1N(C2)S(=O)(=O)C", + "INCHIKEY": "NSECJXCOETXUHS-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "MsO", + "FULL_NAME": "Mesylate", + "IUPAC_CONDENSED": "MsO", + "IUPAC": "methanesulfonic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 96.10699999999999, + "LOGP": -0.49599999999999983, + "TPSA": 54.370000000000005, + "POPULARITY": 12.9, + "PROTECTED": "FALSE", + "SMILES": "O=S(=O)(C)O", + "INCHIKEY": "AFVFQIVMOAPDHO-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "N", + "FULL_NAME": "L-Asparagine", + "IUPAC_CONDENSED": "Asn", + "IUPAC": "(2S)-2-amino-3-carbamoylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 132.119, + "LOGP": -1.7263000000000002, + "TPSA": 106.41000000000001, + "POPULARITY": 94.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC(=O)N)C(=O)O", + "INCHIKEY": "DCXYFEDJOCDNAF-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "N3-guan-propGly", + "FULL_NAME": "N-(3-guanidino-propyl)-glycine", + "IUPAC_CONDENSED": "N(3-guan-prop)Gly", + "IUPAC": "2-((3-(((amino)(imino)methyl)amino)propyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 174.20399999999998, + "LOGP": -1.466229999999999, + "TPSA": 111.23, + "POPULARITY": 17.1, + "PROTECTED": "TRUE", + "SMILES": "N(CCCNC(=N)N)CC(=O)O", + "INCHIKEY": "YDBPFLZECVWPSH-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn-A", + "FULL_NAME": "(2S)-2-(benzylamino)propanoic acid", + "IUPAC_CONDENSED": "Bn-Ala", + "IUPAC": "(2S)-2-(benzylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 179.21899999999997, + "LOGP": 1.2493, + "TPSA": 49.33, + "POPULARITY": 20.5, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1))[C@@H](C)C(=O)O", + "INCHIKEY": "RLIHXKPTGKETCC-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NBn-G", + "FULL_NAME": "N-Benzyl-Glycine", + "IUPAC_CONDENSED": "Bn-Gly", + "IUPAC": "2-(benzylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 165.19199999999998, + "LOGP": 0.8608, + "TPSA": 49.33, + "POPULARITY": 34.8, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1))CC(=O)O", + "INCHIKEY": "KGSVNOLLROCJQM-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn-Gaba", + "FULL_NAME": "4-(benzylamino)butanoic Acid", + "IUPAC_CONDENSED": "Bn-Gaba", + "IUPAC": "4-(benzylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Gly", + "MOL_WT": 193.24599999999995, + "LOGP": 1.641, + "TPSA": 49.33, + "POPULARITY": 15.7, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1))CCCC(=O)O", + "INCHIKEY": "XZJMQNMFQZJPHN-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn-Nle", + "FULL_NAME": "(2S)-2-(benzylamino)hexanoic acid", + "IUPAC_CONDENSED": "Bn-Nle", + "IUPAC": "(2S)-2-(benzylamino)hexanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 221.29999999999993, + "LOGP": 2.4196, + "TPSA": 49.33, + "POPULARITY": 11.5, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1))[C@@H](CCCC)C(=O)O", + "INCHIKEY": "HQDXZMGISBZJCQ-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "NBn-Y", + "FULL_NAME": "(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Bn-Tyr", + "IUPAC": "(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 271.316, + "LOGP": 2.1776999999999997, + "TPSA": 69.56, + "POPULARITY": 16.9, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1))[C@@H](Cc2(ccc(O)cc2))C(=O)O", + "INCHIKEY": "WUTPXBXSEMJIDW-HNNXBMFYSA-N" + }, + { + "PQ_SYMBOL": "NBn-bAla", + "FULL_NAME": "N-Benzyl-beta-alanine", + "IUPAC_CONDENSED": "Bn-bAla", + "IUPAC": "3-(benzylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 179.21899999999997, + "LOGP": 1.2509000000000001, + "TPSA": 49.33, + "POPULARITY": 16.0, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1))CCC(=O)O", + "INCHIKEY": "QRDUQWYMGXZIKM-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn-dA", + "FULL_NAME": "(2R)-2-(benzylamino)propanoic acid", + "IUPAC_CONDENSED": "Bn-D-Ala", + "IUPAC": "(2R)-2-(benzylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 179.21899999999997, + "LOGP": 1.2493, + "TPSA": 49.33, + "POPULARITY": 13.9, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1))[C@H](C)C(=O)O", + "INCHIKEY": "RLIHXKPTGKETCC-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "NBn246triOMe-G", + "FULL_NAME": "(2,4,6-trimethoxybenzyl)glycine", + "IUPAC_CONDENSED": "Bn(2,4,6-triOMe)-Gly", + "IUPAC": "2-(((2,4,6-trimethoxyphenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 255.26999999999995, + "LOGP": 0.8865999999999998, + "TPSA": 77.02, + "POPULARITY": 5.4, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(c(OC)cc(OC)cc1OC))CC(=O)O", + "INCHIKEY": "IKJLUKFTUYDVAJ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn2Br-G", + "FULL_NAME": "(2-bromobenzyl)glycine", + "IUPAC_CONDENSED": "Bn(2-Br)-Gly", + "IUPAC": "2-(((2-bromophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 244.08799999999997, + "LOGP": 1.6233000000000002, + "TPSA": 49.33, + "POPULARITY": 10.1, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1Br))CC(=O)O", + "INCHIKEY": "KHUZHEPVJSJMMQ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn2Cl-G", + "FULL_NAME": "(2-chlorobenzyl)glycine", + "IUPAC_CONDENSED": "Bn(2-Cl)-Gly", + "IUPAC": "2-(((2-chlorophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 199.63699999999994, + "LOGP": 1.5142, + "TPSA": 49.33, + "POPULARITY": 12.8, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1Cl))CC(=O)O", + "INCHIKEY": "CBQHOZRSTUYWGQ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn2F-G", + "FULL_NAME": "(2-Fluoro-benzylamino)-acetic acid", + "IUPAC_CONDENSED": "Bn(2-F)-Gly", + "IUPAC": "2-[(2-fluorophenyl)methylamino]acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 183.18199999999996, + "LOGP": 0.9999, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1F))CC(=O)O", + "INCHIKEY": "IHEGXQRJGUZMSF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn2Me-G", + "FULL_NAME": "(2-methylbenzyl)glycine", + "IUPAC_CONDENSED": "Bn(2-Me)-Gly", + "IUPAC": "2-(((2-methylphenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 179.21899999999997, + "LOGP": 1.16922, + "TPSA": 49.33, + "POPULARITY": 15.3, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1C))CC(=O)O", + "INCHIKEY": "FSHQMEULJGMJPU-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn2NO2-G", + "FULL_NAME": "(2-nitrobenzyl)glycine", + "IUPAC_CONDENSED": "Bn(2-NO2)-Gly", + "IUPAC": "2-(((2-nitrophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 210.18899999999996, + "LOGP": 0.7689999999999999, + "TPSA": 92.47000000000001, + "POPULARITY": 8.1, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "PRJCIUDMDQNJCJ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn2OMe-G", + "FULL_NAME": "N-(2-methoxybenzyl)glycine", + "IUPAC_CONDENSED": "Bn(2-OMe)-Gly", + "IUPAC": "2-[(2-methoxyphenyl)methylamino]acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 195.21799999999996, + "LOGP": 0.8694, + "TPSA": 58.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccccc1OC))CC(=O)O", + "INCHIKEY": "GZWRFKISPFGGPQ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn3Br-G", + "FULL_NAME": "(3-bromobenzyl)glycine", + "IUPAC_CONDENSED": "Bn(3-Br)-Gly", + "IUPAC": "2-(((3-bromophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 244.08799999999997, + "LOGP": 1.6233, + "TPSA": 49.33, + "POPULARITY": 9.8, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(cccc(Br)c1))CC(=O)O", + "INCHIKEY": "VQMCEIXNBBYYAF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn3Cl-G", + "FULL_NAME": "(3-chlorobenzyl)glycine", + "IUPAC_CONDENSED": "Bn(3-Cl)-Gly", + "IUPAC": "2-(((3-chlorophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 199.63699999999997, + "LOGP": 1.5142, + "TPSA": 49.33, + "POPULARITY": 13.4, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(cccc(Cl)c1))CC(=O)O", + "INCHIKEY": "AVQLNLPZBVURGB-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn3F-G", + "FULL_NAME": "(3-fluorobenzyl)glycine", + "IUPAC_CONDENSED": "Bn(3-F)-Gly", + "IUPAC": "2-(((3-fluorophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 183.18199999999996, + "LOGP": 0.9999000000000002, + "TPSA": 49.33, + "POPULARITY": 11.4, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(cccc(F)c1))CC(=O)O", + "INCHIKEY": "FYGJHZLHWJYEAC-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn3Me-G", + "FULL_NAME": "(3-methylbenzyl)glycine", + "IUPAC_CONDENSED": "Bn(3-Me)-Gly", + "IUPAC": "2-(((3-methylphenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 179.21899999999997, + "LOGP": 1.16922, + "TPSA": 49.33, + "POPULARITY": 15.2, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(cccc(C)c1))CC(=O)O", + "INCHIKEY": "SGXUVYXVOSVNPH-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn4Br-G", + "FULL_NAME": "N-[(4-Bromophenyl)methyl]glycine", + "IUPAC_CONDENSED": "Bn(4-Br)-Gly", + "IUPAC": "2-(((4-bromophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 244.08799999999997, + "LOGP": 1.6233000000000002, + "TPSA": 49.33, + "POPULARITY": 8.4, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccc(Br)cc1))CC(=O)O", + "INCHIKEY": "XZAVLWRLWHNWFP-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn4CF3-G", + "FULL_NAME": "(4-(trifluoromethyl)benzyl)glycine", + "IUPAC_CONDENSED": "Bn(4-CF3)-Gly", + "IUPAC": "2-(((4-(trifluoromethyl)phenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 233.18899999999994, + "LOGP": 1.8796000000000002, + "TPSA": 49.33, + "POPULARITY": 9.3, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccc(cc1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "PWHUOSWTEIHEEV-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn4Cl-G", + "FULL_NAME": "N-(4-chlorobenzyl)-glycine", + "IUPAC_CONDENSED": "Bn(4-Cl)-Gly", + "IUPAC": "2-(((4-chlorophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 199.63699999999997, + "LOGP": 1.5142, + "TPSA": 49.33, + "POPULARITY": 13.1, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccc(Cl)cc1))CC(=O)O", + "INCHIKEY": "AEUCLXJGFMJQMP-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn4F-G", + "FULL_NAME": "(4-fluorobenzyl)glycine", + "IUPAC_CONDENSED": "Bn(4-F)-Gly", + "IUPAC": "2-(((4-fluorophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 183.18199999999996, + "LOGP": 0.9999000000000002, + "TPSA": 49.33, + "POPULARITY": 10.5, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccc(F)cc1))CC(=O)O", + "INCHIKEY": "NWZUJCANYJTQFS-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn4NO2-G", + "FULL_NAME": "(4-nitrobenzyl)glycine", + "IUPAC_CONDENSED": "Bn(4-NO2)-Gly", + "IUPAC": "2-(((4-nitrophenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 210.18899999999996, + "LOGP": 0.7690000000000001, + "TPSA": 92.47000000000001, + "POPULARITY": 8.6, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "WNQZQOVOWAVAHI-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBn4OH-G", + "FULL_NAME": "2-[(4-hydroxyphenyl)methylamino]acetic acid", + "IUPAC_CONDENSED": "Bn(4-OH)-Gly", + "IUPAC": "2-(((4-hydroxyphenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 181.19099999999995, + "LOGP": 0.5664, + "TPSA": 69.56, + "POPULARITY": 17.9, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccc(O)cc1))CC(=O)O", + "INCHIKEY": "BUOQVRZPWJORPW-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBu-G", + "FULL_NAME": "N-butylglycine", + "IUPAC_CONDENSED": "Bu-Gly", + "IUPAC": "2-(butylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 131.175, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 26.6, + "PROTECTED": "TRUE", + "SMILES": "N(CCCC)CC(=O)O", + "INCHIKEY": "RRWZZMHRVSMLCT-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBuN3-G", + "FULL_NAME": "2-(4-Azidobutylamino)acetic acid", + "IUPAC_CONDENSED": "BuN3-Gly", + "IUPAC": "2-(4-azidobutylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 172.18800000000002, + "LOGP": 0.7511000000000001, + "TPSA": 98.09000000000002, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N(CCCCN=[N+]=[N-])CC(=O)O", + "INCHIKEY": "KNJYUFWMLJNTGU-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBuNH2-6-Ahx", + "FULL_NAME": "6-(4-Aminobutanamido)hexanoic acid", + "IUPAC_CONDENSED": "H2NBu-6-Ahx", + "IUPAC": "6-(3-aminopropylcarbonylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "epsilon", + "ANALOG": "Gly", + "MOL_WT": 216.28099999999998, + "LOGP": 0.48649999999999965, + "TPSA": 92.42, + "POPULARITY": 9.5, + "PROTECTED": "TRUE", + "SMILES": "N(C(=O)CCCN)CCCCCC(=O)O", + "INCHIKEY": "RJXZMHVOZCBGSF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NBuNH2-G", + "FULL_NAME": "N-(4-aminobutyl)-Glycine", + "IUPAC_CONDENSED": "NH2Bu-Gly", + "IUPAC": "2-((4-aminobutyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 146.19000000000003, + "LOGP": -0.6004999999999998, + "TPSA": 75.35, + "POPULARITY": 35.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCCCN)CC(=O)O", + "INCHIKEY": "OGAULEBSQQMUKP-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NCF3CH2-G", + "FULL_NAME": "(2,2,2-trifluoroethyl)glycine", + "IUPAC_CONDENSED": "CF3CH2-Gly", + "IUPAC": "2-((2,2,2-trifluoroethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 157.091, + "LOGP": 0.22289999999999982, + "TPSA": 49.33, + "POPULARITY": 11.8, + "PROTECTED": "TRUE", + "SMILES": "N(CC(F)(F)F)CC(=O)O", + "INCHIKEY": "ULINGFKOGLHDJP-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NCH2CHF2-G", + "FULL_NAME": "Difluoroethylglycine", + "IUPAC_CONDENSED": "CH2CHF2-Gly", + "IUPAC": "2-((2,2-difluoroethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 139.101, + "LOGP": -0.07430000000000031, + "TPSA": 49.33, + "POPULARITY": 11.2, + "PROTECTED": "TRUE", + "SMILES": "N(CC(F)F)CC(=O)O", + "INCHIKEY": "YFCOMGKRSHQPEM-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NCH2CN-G", + "FULL_NAME": "N-(cyanomethyl)glycine", + "IUPAC_CONDENSED": "CH2CN-Gly", + "IUPAC": "2-((2-nitriloethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 114.10399999999998, + "LOGP": -0.81582, + "TPSA": 73.12, + "POPULARITY": 7.7, + "PROTECTED": "TRUE", + "SMILES": "N(CC#N)CC(=O)O", + "INCHIKEY": "QGLKBDIZFCYGIX-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEt-5-Ava", + "FULL_NAME": "5-(Ethylamino)pentanoic acid", + "IUPAC_CONDENSED": "Et-5-Ava", + "IUPAC": "5-(ethylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Gly", + "MOL_WT": 145.202, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 16.4, + "PROTECTED": "TRUE", + "SMILES": "N(CC)CCCCC(=O)O", + "INCHIKEY": "PVCJCCPKWQZJOB-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEt-A", + "FULL_NAME": "N-Ethylalanine", + "IUPAC_CONDENSED": "Et-Ala", + "IUPAC": "(2S)-2-(ethylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.06900000000000012, + "TPSA": 49.33, + "POPULARITY": 18.8, + "PROTECTED": "TRUE", + "SMILES": "N(CC)[C@@H](C)C(=O)O", + "INCHIKEY": "DATPFTPVGIHCCM-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NEt-Aib", + "FULL_NAME": "2-Ethylamino-2-methylpropionic acid", + "IUPAC_CONDENSED": "Et-Aib", + "IUPAC": "2-(ethylamino)-2-methylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 131.17499999999998, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CC)C(C)(C)C(=O)O", + "INCHIKEY": "MYIUHRPGMOFDKD-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEt-Chg", + "FULL_NAME": "(2S)-2-cyclohexyl-2-(ethylamino)acetic acid", + "IUPAC_CONDENSED": "Et-Chg", + "IUPAC": "(2S)-2-cyclohexyl-2-(ethylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 185.267, + "LOGP": 1.6294000000000002, + "TPSA": 49.33, + "POPULARITY": 10.7, + "PROTECTED": "TRUE", + "SMILES": "N(CC)[C@@H](C1(CCCCC1))C(=O)O", + "INCHIKEY": "WANNHJLYBWUSQS-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NEt-D", + "FULL_NAME": "N-Ethyl-L-aspartic acid", + "IUPAC_CONDENSED": "Et-Asp", + "IUPAC": "(2S)-2-(ethylamino)butanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asp", + "MOL_WT": 161.15699999999998, + "LOGP": -0.4762, + "TPSA": 86.63000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CC)[C@@H](CC(=O)O)C(=O)O", + "INCHIKEY": "DRMDGQXVYQXMFW-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NEt-F", + "FULL_NAME": "N-ethyl-L-phenylalanine", + "IUPAC_CONDENSED": "Et-Phe", + "IUPAC": "(2S)-2-(ethylamino)-3-phenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.2918, + "TPSA": 49.33, + "POPULARITY": 17.9, + "PROTECTED": "TRUE", + "SMILES": "N(CC)[C@@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "ZHLKFJCNKZEBNG-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NEt-G", + "FULL_NAME": "N-ethylglycine", + "IUPAC_CONDENSED": "Et-Gly", + "IUPAC": "2-(ethylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 103.12099999999998, + "LOGP": -0.31949999999999995, + "TPSA": 49.33, + "POPULARITY": 23.4, + "PROTECTED": "TRUE", + "SMILES": "N(CC)CC(=O)O", + "INCHIKEY": "YPIGGYHFMKJNKV-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEt-Gaba", + "FULL_NAME": "4-(ethylamino)butanoic acid", + "IUPAC_CONDENSED": "Et-Gaba", + "IUPAC": "4-(ethylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Gly", + "MOL_WT": 131.175, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 17.9, + "PROTECTED": "TRUE", + "SMILES": "N(CC)CCCC(=O)O", + "INCHIKEY": "FSCWTVQILXCITB-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEt-I", + "FULL_NAME": "ethyl-L-isoleucine", + "IUPAC_CONDENSED": "Et-Ile", + "IUPAC": "(2S,3S)-2-(ethylamino)-3-methylpentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ile", + "MOL_WT": 159.22899999999998, + "LOGP": 1.0952, + "TPSA": 49.33, + "POPULARITY": 14.9, + "PROTECTED": "TRUE", + "SMILES": "N(CC)[C@@H]([C@@H](C)CC)C(=O)O", + "INCHIKEY": "CPDIYSDSKGPIFR-BQBZGAKWSA-N" + }, + { + "PQ_SYMBOL": "NEt-Phe_4Cl", + "FULL_NAME": "(2S)-3-(4-chlorophenyl)-2-(ethylamino)propanoic acid", + "IUPAC_CONDENSED": "Et-Phe(4-Cl)", + "IUPAC": "(2S)-3-(4-chlorophenyl)-2-(ethylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 227.69099999999997, + "LOGP": 1.9452, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CC)[C@@H](Cc1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "DRFUDDZUWZWEIK-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NEt-Phe_4Me", + "FULL_NAME": "N-ethyl-4-methyl-L-phenylalanine", + "IUPAC_CONDENSED": "Et-Phe(4-Me)", + "IUPAC": "(2S)-2-(ethylamino)-3-(4-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 207.273, + "LOGP": 1.60022, + "TPSA": 49.33, + "POPULARITY": 13.9, + "PROTECTED": "TRUE", + "SMILES": "N(CC)[C@@H](Cc1(ccc(C)cc1))C(=O)O", + "INCHIKEY": "AWWFDZMDQNOGTL-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NEt-bAla", + "FULL_NAME": "3-(Ethylamino)propanoic acid", + "IUPAC_CONDENSED": "Et-bAla", + "IUPAC": "3-(ethylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 117.14799999999998, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 18.2, + "PROTECTED": "TRUE", + "SMILES": "N(CC)CCC(=O)O", + "INCHIKEY": "YZPJYHCJKCSXBS-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEt-dA", + "FULL_NAME": "ethyl-D-alanine", + "IUPAC_CONDENSED": "Et-D-Ala", + "IUPAC": "(2R)-2-(ethylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.06900000000000012, + "TPSA": 49.33, + "POPULARITY": 18.2, + "PROTECTED": "TRUE", + "SMILES": "N(CC)[C@H](C)C(=O)O", + "INCHIKEY": "DATPFTPVGIHCCM-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "NEt-indolGly", + "FULL_NAME": "N-[2-(1H-indol-3-yl)ethyl]glycine", + "IUPAC_CONDENSED": "N(Et-indol)Gly", + "IUPAC": "2-((2-(1H-indol-3-yl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 218.25599999999997, + "LOGP": 1.3846000000000003, + "TPSA": 65.12, + "POPULARITY": 18.0, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(c[nH]c2(ccccc12)))CC(=O)O", + "INCHIKEY": "DPSHLVRITCJXMK-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEtN3-G", + "FULL_NAME": "2-[(2-Azidoethyl)amino]acetic acid", + "IUPAC_CONDENSED": "EtN3-Gly", + "IUPAC": "2-(2-azidoethylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 144.13400000000001, + "LOGP": -0.02910000000000018, + "TPSA": 98.09000000000002, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N(CCN=[N+]=[N-])CC(=O)O", + "INCHIKEY": "VUSMLWZLQRININ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEtNH2-G", + "FULL_NAME": "N-(2-aminoethyl)-Glycine", + "IUPAC_CONDENSED": "H2NEt-Gly", + "IUPAC": "2-((2-aminoethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 118.13599999999998, + "LOGP": -1.3806999999999996, + "TPSA": 75.35, + "POPULARITY": 26.8, + "PROTECTED": "TRUE", + "SMILES": "N(CCN)CC(=O)O", + "INCHIKEY": "PIINGYXNCHTJTF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEtOEt-G", + "FULL_NAME": "2-(2-Ethoxyethylamino)acetic acid", + "IUPAC_CONDENSED": "EtOEt-Gly", + "IUPAC": "2-((2-ethoxyethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 147.174, + "LOGP": -0.30290000000000045, + "TPSA": 58.56, + "POPULARITY": 18.0, + "PROTECTED": "TRUE", + "SMILES": "N(CCOCC)CC(=O)O", + "INCHIKEY": "AQSWGBNUHGXKBD-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NEtOH-G", + "FULL_NAME": "N-(2-hydroxyethyl)-Glycine, Petalonine", + "IUPAC_CONDENSED": "EtOH-Gly", + "IUPAC": "2-((2-hydroxyethyl)amino)acetic acid", + "TYPE": "Backbone", + 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"SMILES": "N(CCCCCCCCN)CC(=O)O", + "INCHIKEY": "ATUFHKONKQYDQF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NH2NPent-G", + "FULL_NAME": "2-((5-Aminopentyl)amino)acetic acid", + "IUPAC_CONDENSED": "H2NPent-Gly", + "IUPAC": "2-(5-aminopentylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 160.217, + "LOGP": -0.2104000000000002, + "TPSA": 75.35, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCCCCN)CC(=O)O", + "INCHIKEY": "RHTMZEMDWRPOIH-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHBn", + "FULL_NAME": "Benzylamine", + "IUPAC_CONDENSED": "NHBn", + "IUPAC": "1-phenylmethanamine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 107.15599999999996, + "LOGP": 1.1453, + "TPSA": 26.02, + "POPULARITY": 14.8, + "PROTECTED": "FALSE", + "SMILES": "NCc1ccccc1", + "INCHIKEY": "WGQKYBSKWIADBV-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHBn-", + "FULL_NAME": "N-Terminal 1-phenylmethanamine", + "IUPAC_CONDENSED": "NHBn-", + "IUPAC": "N-hydroxy-1-phenylmethanamine", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 123.15499999999996, + "LOGP": 1.1654000000000002, + "TPSA": 32.26, + "POPULARITY": 14.8, + "PROTECTED": "FALSE", + "SMILES": "ONCc1ccccc1", + "INCHIKEY": "LVCDXCQFSONNDO-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHBn_2NO2", + "FULL_NAME": "(2-Nitrophenyl)methanamine", + "IUPAC_CONDENSED": "NHBn(2-NO2)", + "IUPAC": "1-(2-nitrophenyl)methanamine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 152.15299999999996, + "LOGP": 1.0535, + "TPSA": 69.16, + "POPULARITY": 9.3, + "PROTECTED": "TRUE", + "SMILES": "NCc1ccccc1[N+](=O)[O-]", + "INCHIKEY": "PYYRNLDFMZVKCV-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHBn_2OPr", + "FULL_NAME": "(2-Propoxyphenyl)methanamine", + "IUPAC_CONDENSED": "NHBn(2-OPr)", + "IUPAC": "1-(2-propoxyphenyl)methanamine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 165.23599999999993, + "LOGP": 1.9341, + "TPSA": 35.25, + 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"NHBn_3CF3", + "FULL_NAME": "[3-(trifluoromethyl)phenyl]methanamine", + "IUPAC_CONDENSED": "NHBn(3-CF3)", + "IUPAC": "1-(3-(trifluoromethyl)phenyl)methanamine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 175.15299999999993, + "LOGP": 2.1641000000000004, + "TPSA": 26.02, + "POPULARITY": 14.5, + "PROTECTED": "FALSE", + "SMILES": "NCc1cc(ccc1)C(F)(F)F", + "INCHIKEY": "YKNZTUQUXUXTLE-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHBn_3Ph", + "FULL_NAME": "3-Phenylbenzylamine", + "IUPAC_CONDENSED": "NHBn(3-Ph)", + "IUPAC": "1-(3-phenylphenyl)methanamine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 183.254, + "LOGP": 2.8123000000000014, + "TPSA": 26.02, + "POPULARITY": 12.8, + "PROTECTED": "TRUE", + "SMILES": "NCc2cc(ccc2)c1ccccc1", + "INCHIKEY": "WKHABRRJMGVELW-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHEt", + "FULL_NAME": "Ethylamine", + "IUPAC_CONDENSED": "NHEt", + "IUPAC": "ethanamine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 45.084999999999994, + "LOGP": -0.03499999999999992, + "TPSA": 26.02, + "POPULARITY": 2.0, + "PROTECTED": "FALSE", + "SMILES": "NCC", + "INCHIKEY": "QUSNBJAOOMFDIB-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHMe", + "FULL_NAME": "N-methyl amide", + "IUPAC_CONDENSED": "NHMe", + "IUPAC": "methanamine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 31.058, + "LOGP": -0.42510000000000003, + "TPSA": 26.02, + "POPULARITY": 2.0, + "PROTECTED": "FALSE", + "SMILES": "NC", + "INCHIKEY": "BAVYZALUXZFZLV-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHOBu-G", + "FULL_NAME": "2-[(4-Hydroxybutyl)amino]acetic acid", + "IUPAC_CONDENSED": "HOBu-Gly", + "IUPAC": "2-((4-hydroxybutyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 147.174, + "LOGP": -0.5669000000000004, + "TPSA": 69.56, + "POPULARITY": 14.8, + "PROTECTED": "TRUE", + "SMILES": "N(CCCCO)CC(=O)O", + "INCHIKEY": "HXMLCZPKTGULRR-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHOCOCH2-G", + "FULL_NAME": "2,2'-azanediyldiacetic acid", + "IUPAC_CONDENSED": "HOCOCH2-Gly", + "IUPAC": "2-((2-hydroxy-2-oxoethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 133.103, + "LOGP": -1.2548, + "TPSA": 86.63000000000001, + "POPULARITY": 17.0, + "PROTECTED": "TRUE", + "SMILES": "N(CC(=O)O)CC(=O)O", + "INCHIKEY": "NBZBKCUXIYYUSX-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHOCOCH2-bAla", + "FULL_NAME": "N-(carboxymethyl)-beta alanine", + "IUPAC_CONDENSED": "HOCOCH2-bAla", + "IUPAC": "3-((2-hydroxy-2-oxoethyl)amino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 147.13, + "LOGP": -0.8646999999999994, + "TPSA": 86.63000000000001, + "POPULARITY": 14.1, + "PROTECTED": "TRUE", + "SMILES": "N(CCC(=O)O)CC(=O)O", + "INCHIKEY": "GAUBNQMYYJLWNF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NHSEt-G", + "FULL_NAME": "2-(2-sulfanylethylamino)acetic acid", + "IUPAC_CONDENSED": "HSEt-Gly", + 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"GQTLMMCPKUQWBP-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-4-oxa-Ac6c", + "FULL_NAME": "4-(methylamino)tetrahydro-2H-pyran-4-carboxylic acid", + "IUPAC_CONDENSED": "Me-4-oxa-Ac6c", + "IUPAC": "4-(methylamino)oxane-4-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.16040000000000038, + "TPSA": 58.56, + "POPULARITY": 8.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)C1(CCOCC1)C(=O)O", + "INCHIKEY": "XQSFETBRMIRLGH-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-4Abz", + "FULL_NAME": "4-(methylamino)benzoic acid", + "IUPAC_CONDENSED": "Me-4Abz", + "IUPAC": "4-(methylamino)benzoic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "X", + "MOL_WT": 151.165, + "LOGP": 1.4264999999999999, + "TPSA": 49.33, + "POPULARITY": 13.6, + "PROTECTED": "FALSE", + "SMILES": "N(C)c1ccc(cc1)C(=O)O", + "INCHIKEY": "ZVIDMSBTYRSMAR-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-4Pal", + "FULL_NAME": "(2S)-2-(methylamino)-3-pyridin-4-ylpropanoic acid", + "IUPAC_CONDENSED": "Me-4Pal", + "IUPAC": "(2S)-2-(methylamino)-3-(pyridin-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 180.207, + "LOGP": 0.29669999999999946, + "TPSA": 62.22, + "POPULARITY": 7.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccncc1))C(=O)O", + "INCHIKEY": "HVGBCUMYUJNQQY-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NMe-5-Ava", + "FULL_NAME": "5-(methylamino)pentanoic acid", + "IUPAC_CONDENSED": "Me-5-Ava", + "IUPAC": "5-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "delta", + "ANALOG": "Gly", + "MOL_WT": 131.175, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 18.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)CCCCC(=O)O", + "INCHIKEY": "CMVZMERLBCRJAH-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-6-Ahx", + "FULL_NAME": "6-(methylamino)hexanoic acid", + "IUPAC_CONDENSED": "Me-6-Ahx", + "IUPAC": "6-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "epsilon", + "ANALOG": "Gly", + "MOL_WT": 145.202, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 19.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)CCCCCC(=O)O", + "INCHIKEY": "XRUDAAKPTLVBMB-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-A", + "FULL_NAME": "N-Methyl-L-Alanine", + "IUPAC_CONDENSED": "Me-Ala", + "IUPAC": "(2S)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 103.12099999999998, + "LOGP": -0.3211000000000002, + "TPSA": 49.33, + "POPULARITY": 50.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](C)C(=O)O", + "INCHIKEY": "GDFAOVXKHJXLEI-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "NMe-Aad", + "FULL_NAME": "(2S)-2-(methylamino)hexanedioic acid", + "IUPAC_CONDENSED": "Me-Aad", + "IUPAC": "(2S)-2-(methylamino)hexanedioic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 175.184, + "LOGP": -0.08610000000000018, + "TPSA": 86.63000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCC(=O)O)C(=O)O", + "INCHIKEY": "WFAJUCNUFIIUDH-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-Abu", + "FULL_NAME": "(2S)-2-(Methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-Abu", + "IUPAC": "(2S)-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 22.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC)C(=O)O", + "INCHIKEY": "CQJAWZCYNRBZDL-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe-Abu_ethynyl", + "FULL_NAME": "(2S)-2-(methylamino)hex-5-ynoic acid", + "IUPAC_CONDENSED": "Me-Abu(ethynyl)", + "IUPAC": "(2S)-2-(methylamino)hex-5-ynoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 141.17, + "LOGP": 0.07239999999999974, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCC#C)C(=O)O", + "INCHIKEY": "IMOREHZOKUDFLS-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Abu_piperidino_44diF", + "FULL_NAME": "(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-Abu(piperidino(4,4-diF))", + "IUPAC": "(2S)-4-(4,4-difluoropiperidin-1-yl)-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 236.26199999999997, + "LOGP": 0.7802000000000002, + "TPSA": 52.57000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCN1(CCC(F)(F)CC1))C(=O)O", + "INCHIKEY": "YEDLQCFNELHRCA-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NMe-Abu_pyrid3yl", + "FULL_NAME": "(2S)-2-(methylamino)-4-pyridin-3-ylbutanoic acid", + "IUPAC_CONDENSED": "Me-Abu(pyrid-3-yl)", + "IUPAC": "(2S)-2-(methylamino)-4-pyridin-3-ylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 194.23399999999998, + "LOGP": 0.6867999999999999, + "TPSA": 62.22, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCc1(cccnc1))C(=O)O", + "INCHIKEY": "YPQFGJZFVGNYBS-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Abu_pyrid4yl", + "FULL_NAME": "Me-Abu(pyrid-4-yl)", + "IUPAC_CONDENSED": "Me-Abu(pyrid-4-yl)", + "IUPAC": "(2S)-2-(methylamino)-4-(pyridin-4-yl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 194.234, + "LOGP": 0.6867999999999999, + "TPSA": 62.22, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCc1(ccncc1))C(=O)O", + "INCHIKEY": "JCLWANFQBVKFNT-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Abu_vinyl", + "FULL_NAME": "(2S)-2-(methylamino)hex-5-enoic acid", + "IUPAC_CONDENSED": "Me-Abu(vinyl)", + "IUPAC": "(2S)-2-(methylamino)hex-5-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 143.186, + "LOGP": 0.6251999999999998, + "TPSA": 49.33, + "POPULARITY": 13.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCC=C)C(=O)O", + "INCHIKEY": "SUMIEJINJLACMR-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Ac3c", + "FULL_NAME": "1-(methylamino)cyclopropane-1-carboxylic acid", + "IUPAC_CONDENSED": "Me-Ac3c", + "IUPAC": "1-(methylamino)cyclopropanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 115.13199999999999, + "LOGP": -0.17700000000000032, + "TPSA": 49.33, + "POPULARITY": 14.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)C1(CC1)C(=O)O", + "INCHIKEY": "ZCLBLSZZIRMCLZ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ac4c", + "FULL_NAME": "1-(methylamino)cyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "Me-Ac4c", + "IUPAC": "1-(methylamino)cyclobutanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 129.15900000000002, + "LOGP": 0.2131, + "TPSA": 49.33, + "POPULARITY": 10.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)C1(CCC1)C(=O)O", + "INCHIKEY": "ZGIIYBQFEOZGIX-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ac4c_33F", + "FULL_NAME": "3,3-Difluoro-1-(methylamino)cyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "Me-Ac4c(3,3-F)", + "IUPAC": "3,3-difluoro-1-(methylamino)cyclobutanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 165.139, + "LOGP": 0.4583000000000001, + "TPSA": 49.33, + "POPULARITY": 7.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)C1(CC(F)(F)C1)C(=O)O", + "INCHIKEY": "PVLBNLMQHQYJIC-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ac4c_3diMe", + "FULL_NAME": "3,3-Dimethyl-1-(methylamino)cyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "Me-Ac4c(3-diMe)", + "IUPAC": "3,3-dimethyl-1-(methylamino)cyclobutanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 157.213, + "LOGP": 0.8492, + "TPSA": 49.33, + "POPULARITY": 5.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)C1(CC(C)(C)C1)C(=O)O", + "INCHIKEY": "DPRBKWLKZKPKTH-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ac5c", + "FULL_NAME": "methyl 1-amino-1-carboxycyclopentane", + "IUPAC_CONDENSED": "Me-Ac5c", + "IUPAC": "1-(methylamino)cyclopentanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.6032, + "TPSA": 49.33, + "POPULARITY": 16.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)C1(CCCC1)C(=O)O", + "INCHIKEY": "HENGJKIYGDMCLP-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ac6c", + "FULL_NAME": "1-(methylamino)cyclohexane-1-carboxylic acid", + "IUPAC_CONDENSED": "Me-Ac6c", + "IUPAC": "1-(methylamino)cyclohexanecarboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 157.21300000000002, + "LOGP": 0.9932999999999998, + "TPSA": 49.33, + "POPULARITY": 12.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)C1(CCCCC1)C(=O)O", + "INCHIKEY": "HVYIHHARGXZADR-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Aib", + "FULL_NAME": "methyl alpha-aminoisobutyric acid (2-aminoalanine)", + "IUPAC_CONDENSED": "Me-Aib", + "IUPAC": "2-methyl-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 18.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)C(C)(C)C(=O)O", + "INCHIKEY": "DLAMVQGYEVKIRE-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Aib-", + "FULL_NAME": "methyl alpha-aminoisobutyric acid (2-aminoalanine)", + "IUPAC_CONDENSED": "Me-Aib-", + "IUPAC": "2-methyl-2-(methylamino)propanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 117.14799999999998, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 19.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)C(C)(C)C(=O)O", + "INCHIKEY": "DLAMVQGYEVKIRE-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ala_CF3", + "FULL_NAME": "(2S)-4,4,4-trifluoro-2-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-Ala(CF3)", + "IUPAC": "(2S)-4,4,4-trifluoro-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 171.11800000000002, + "LOGP": 0.6113999999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC(F)(F)F)C(=O)O", + "INCHIKEY": "WGCJSAVBYODFBK-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "NMe-Ala_cBu", + "FULL_NAME": "(2~{S})-3-cyclobutyl-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Ala(cBu)", + "IUPAC": "(2S)-3-cyclobutyl-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 157.213, + "LOGP": 0.8492, + "TPSA": 49.33, + "POPULARITY": 10.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC1(CCC1))C(=O)O", + "INCHIKEY": "FWFFEJNSBQYNAZ-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ala_cPent", + "FULL_NAME": "(S)-3-Cyclopentyl-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Ala(cPent)", + "IUPAC": "(2S)-3-cyclopentyl-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 171.24, + "LOGP": 1.2392999999999998, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC1(CCCC1))C(=O)O", + "INCHIKEY": "BACSMCYROVTXLL-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ala_cPr", + "FULL_NAME": "(2S)-3-cyclopropyl-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Ala(cPr)", + "IUPAC": "(2S)-3-cyclopropyl-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 11.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC1(CC1))C(=O)O", + "INCHIKEY": "OPVQHJQIRGWRGV-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Ala_tBu", + "FULL_NAME": "(S)-4,4-dimethyl-2-(methylamino)pentanoic acid", + "IUPAC_CONDENSED": "Me-Ala(tBu)", + "IUPAC": "(2S)-4,4-dimethyl-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 159.22899999999998, + "LOGP": 1.0952, + "TPSA": 49.33, + "POPULARITY": 12.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC(C)(C)C)C(=O)O", + "INCHIKEY": "XKQSRLFMHOHZQR-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Asp_OMe", + "FULL_NAME": "(S)-4-methoxy-2-(methylamino)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Me-Asp(OMe)", + "IUPAC": "(2S)-3-(methoxycarbonyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asp", + "MOL_WT": 161.15699999999998, + "LOGP": -0.7778999999999998, + "TPSA": 75.63, + "POPULARITY": 8.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC(=O)OC)C(=O)O", + "INCHIKEY": "BNXGGDPUVJSMJV-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe-C", + "FULL_NAME": "N-Methyl-L-Cysteine", + "IUPAC_CONDENSED": "Me-Cys", + "IUPAC": "(2R)-2-(methylamino)-3-sulfanylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 135.188, + "LOGP": -0.41120000000000007, + "TPSA": 49.33, + "POPULARITY": 40.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CS)C(=O)O", + "INCHIKEY": "DVOOXRTYGGLORL-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "NMe-Cha", + "FULL_NAME": "(S)-3-Cyclohexyl-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Cha", + "IUPAC": "(2S)-3-cyclohexyl-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 185.267, + "LOGP": 1.6294, + "TPSA": 49.33, + "POPULARITY": 25.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC1(CCCCC1))C(=O)O", + "INCHIKEY": "GBMDYACPQYNUGA-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Chg", + "FULL_NAME": "N-methyl-L-cyclohexylglycine", + "IUPAC_CONDENSED": "Me-Chg", + "IUPAC": "(2S)-2-cyclohexyl-2-(methylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.2392999999999998, + "TPSA": 49.33, + "POPULARITY": 13.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](C1(CCCCC1))C(=O)O", + "INCHIKEY": "VBSXCVMRXXJTLX-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NMe-Cys_Me", + "FULL_NAME": "N,S-DIMETHYLCYSTEINE", + "IUPAC_CONDENSED": "Me-Cys(Me)", + "IUPAC": "(2R)-2-(methylamino)-3-(methylsulfanyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 149.215, + 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"SMILES": "N(C)[C@@H](CC(=O)O)C(=O)O", + "INCHIKEY": "HOKKHZGPKSLGJE-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "NMe-D-1Nal", + "FULL_NAME": "(2R)-2-(methylamino)-3-(naphthalen-1-yl)propanoic acid", + "IUPAC_CONDENSED": "Me-D-1Nal", + "IUPAC": "(2R)-2-(methylamino)-3-naphthalen-1-ylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 229.279, + "LOGP": 2.0548999999999995, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc1(cccc2(ccccc12)))C(=O)O", + "INCHIKEY": "BNIHASXPOKDHFH-CYBMUJFWSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-2Nal", + "FULL_NAME": "N-methyl-3-(2-naphthyl)-D-alanine", + "IUPAC_CONDENSED": "Me-D-2Nal", + "IUPAC": "(2R)-2-(methylamino)-3-(naphthalen-2-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 229.279, + "LOGP": 2.0548999999999995, + "TPSA": 49.33, + "POPULARITY": 15.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc2(ccc1(ccccc1c2)))C(=O)O", + "INCHIKEY": "XRBFRWVSTGFFCB-CYBMUJFWSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-4Pal", + "FULL_NAME": "(2R)-2-(methylamino)-3-pyridin-4-ylpropanoic acid", + "IUPAC_CONDENSED": "Me-D-4Pal", + "IUPAC": "(2R)-2-(methylamino)-3-pyridin-4-ylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 180.207, + "LOGP": 0.29669999999999946, + "TPSA": 62.22, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc1(ccncc1))C(=O)O", + "INCHIKEY": "HVGBCUMYUJNQQY-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Abu", + "FULL_NAME": "(2R)-2-(Methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-D-Abu", + "IUPAC": "(2R)-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 19.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CC)C(=O)O", + "INCHIKEY": "CQJAWZCYNRBZDL-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Ala_cPr", + "FULL_NAME": "(2R)-3-cyclopropyl-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-D-Ala(cPr)", + "IUPAC": "(2R)-3-cyclopropyl-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CC1(CC1))C(=O)O", + "INCHIKEY": "OPVQHJQIRGWRGV-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Cha", + "FULL_NAME": "(R)-3-cyclohexyl-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-D-Cha", + "IUPAC": "(2R)-3-cyclohexyl-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 185.267, + "LOGP": 1.6294, + "TPSA": 49.33, + "POPULARITY": 11.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CC1(CCCCC1))C(=O)O", + "INCHIKEY": "GBMDYACPQYNUGA-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Cha-", + "FULL_NAME": "methyl D-2-Amino-3-cyclohexyl-propionic acid", + "IUPAC_CONDENSED": "Me-D-Cha-", + "IUPAC": "(2R)-3-cyclohexyl-2-(methylamino)propanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 185.267, + "LOGP": 1.6294, + "TPSA": 49.33, + "POPULARITY": 11.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CC1(CCCCC1))C(=O)O", + "INCHIKEY": "GBMDYACPQYNUGA-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Dap", + "FULL_NAME": "(R)-3-amino-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-D-Dap", + "IUPAC": "(2R)-3-amino-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 118.13599999999998, + "LOGP": -1.382299999999999, + "TPSA": 75.35, + "POPULARITY": 10.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CN)C(=O)O", + "INCHIKEY": "LYESEIVAYITDEH-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Gly_tBu", + "FULL_NAME": "(r)-3,3-Dimethyl-2-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-D-Gly(tBu)", + "IUPAC": "(2R)-3,3-dimethyl-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + 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"FULL_NAME": "Me-D-Nva(Ph)", + "IUPAC_CONDENSED": "Me-D-Nva(Ph)", + "IUPAC": "(2R)-2-(methylamino)-5-phenylpentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 207.273, + "LOGP": 1.6819, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CCCc1(ccccc1))C(=O)O", + "INCHIKEY": "IZLYWPVUSBKHRR-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Orn", + "FULL_NAME": "methyl D-ornithine", + "IUPAC_CONDENSED": "Me-D-Orn", + "IUPAC": "(2R)-5-amino-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 146.19000000000003, + "LOGP": -0.6020999999999996, + "TPSA": 75.35, + "POPULARITY": 16.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CCCN)C(=O)O", + "INCHIKEY": "OZRWQPFBXDVLAH-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Phe_2F", + "FULL_NAME": "(R)-3-(2-fluorophenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-D-Phe(2-F)", + "IUPAC": "(2R)-3-(2-fluorophenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.0407999999999997, + "TPSA": 49.33, + "POPULARITY": 11.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc1(ccccc1F))C(=O)O", + "INCHIKEY": "CCDCDPCWLAPDAQ-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Phe_3NH2", + "FULL_NAME": "(R)-3-(3-aminophenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-D-Phe(3-NH2)", + "IUPAC": "(2R)-3-(3-aminophenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.48389999999999983, + "TPSA": 75.35, + "POPULARITY": 6.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc1(cccc(N)c1))C(=O)O", + "INCHIKEY": "MUOSUOQGASLARH-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Phe_4Cl", + "FULL_NAME": "(R)-3-(4-chlorophenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-D-Phe(4-Cl)", + "IUPAC": 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"(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 255.317, + "LOGP": 2.5686999999999998, + "TPSA": 49.33, + "POPULARITY": 6.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc1(ccc(cc1)c2(ccccc2)))C(=O)O", + "INCHIKEY": "ZRCUZTGKMSPCBH-OAHLLOKOSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Phg", + "FULL_NAME": "(R)-2-(Methylamino)-2-phenylacetic acid", + "IUPAC_CONDENSED": "Me-D-Phg", + "IUPAC": "(2R)-2-(methylamino)-2-phenylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 165.19199999999995, + "LOGP": 1.0317, + "TPSA": 49.33, + "POPULARITY": 19.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](c1(ccccc1))C(=O)O", + "INCHIKEY": "HGIPIEYZJPULIQ-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-Ser_Me", + "FULL_NAME": "N,O-dimethyl-D-serine", + "IUPAC_CONDENSED": "Me-D-Ser(Me)", + "IUPAC": "(2R)-3-methoxy-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": 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"SMILES": "N(C)[C@H]([C@H](O)C)C(=O)O", + "INCHIKEY": "CCAIIPMIAFGKSI-QWWZWVQMSA-N" + }, + { + "PQ_SYMBOL": "NMe-D-hArg", + "FULL_NAME": "N6-carbamimidoyl-N2-methyl-D-lysine", + "IUPAC_CONDENSED": "Me-D-hArg", + "IUPAC": "(2R)-6-(((amino)(imino)methyl)amino)-2-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 202.258, + "LOGP": -0.6876299999999982, + "TPSA": 111.23, + "POPULARITY": 5.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CCCCNC(=N)N)C(=O)O", + "INCHIKEY": "QPSLHZWJZSBVBL-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "NMe-Dab", + "FULL_NAME": "(S)-4-amino-2-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-Dab", + "IUPAC": "(2S)-4-amino-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 132.163, + "LOGP": -0.9921999999999993, + "TPSA": 75.35, + "POPULARITY": 15.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCN)C(=O)O", + "INCHIKEY": "AOUYBPUIMHMSSS-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe-Dap", + "FULL_NAME": "methyl 2,3-diaminopropanoic acid", + "IUPAC_CONDENSED": "Me-Dap", + "IUPAC": "(2S)-3-amino-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 118.13599999999998, + "LOGP": -1.382299999999999, + "TPSA": 75.35, + "POPULARITY": 20.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CN)C(=O)O", + "INCHIKEY": "LYESEIVAYITDEH-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "NMe-Dap_N3", + "FULL_NAME": "(2S)-3-azido-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Dap(N3)", + "IUPAC": "(2S)-3-azido-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 144.13400000000001, + "LOGP": -0.03070000000000045, + "TPSA": 98.09000000000002, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CN=[N+]=[N-])C(=O)O", + "INCHIKEY": "RBUXIGNXKKEABA-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "NMe-E", + "FULL_NAME": "N-Methyl-L-Glutamic acid", + "IUPAC_CONDENSED": "Me-Glu", + "IUPAC": "(2S)-2-(methylamino)glutaric acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Glu", + "MOL_WT": 161.15699999999998, + "LOGP": -0.47620000000000046, + "TPSA": 86.63000000000001, + "POPULARITY": 29.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCC(=O)O)C(=O)O", + "INCHIKEY": "XLBVNMSMFQMKEY-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe-F", + "FULL_NAME": "N-methyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Me-Phe", + "IUPAC": "(2S)-2-(methylamino)-3-phenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 0.9017, + "TPSA": 49.33, + "POPULARITY": 51.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "SCIFESDRCALIIM-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Gaba", + "FULL_NAME": "4-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-Gaba", + "IUPAC": "4-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "Gly", + "MOL_WT": 117.14799999999998, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 18.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)CCCC(=O)O", + "INCHIKEY": "AOKCDAVWJLOAHG-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Gln_Me", + "FULL_NAME": "(2S)-2,5-bis(methylamino)-5-oxopentanoic acid", + "IUPAC_CONDENSED": "Me-Gln(Me)", + "IUPAC": "(2S)-2,5-bis(methylamino)-5-oxopentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gln", + "MOL_WT": 174.2, + "LOGP": -0.8147999999999995, + "TPSA": 78.43, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCC(=O)NC)C(=O)O", + "INCHIKEY": "URABEDUXKLRREW-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-Gly_allyl", + "FULL_NAME": "(2S)-2-(methylamino)pent-4-enoic acid", + "IUPAC_CONDENSED": "Me-Gly(allyl)", + "IUPAC": "(2S)-2-(methylamino)pent-4-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 129.159, + "LOGP": 0.2350999999999998, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": 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"NMe-Gly_cPr", + "FULL_NAME": "N-methyl-L-cyclopropylglycine", + "IUPAC_CONDENSED": "Me-Gly(cPr)", + "IUPAC": "(2S)-2-cyclopropyl-2-(methylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 129.15900000000002, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 12.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](C1(CC1))C(=O)O", + "INCHIKEY": "CTCKWKKJOYXVPL-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-H", + "FULL_NAME": "N-Methyl-L-Histidine", + "IUPAC_CONDENSED": "Me-His", + "IUPAC": "(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "His", + "MOL_WT": 169.184, + "LOGP": -0.3752000000000005, + "TPSA": 78.01, + "POPULARITY": 25.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(cnc[nH]1))C(=O)O", + "INCHIKEY": "CYZKJBZEIFWZSR-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Hcy", + "FULL_NAME": "methyl-L-homocysteine", + "IUPAC_CONDENSED": "Me-Hcy", + "IUPAC": "(2S)-2-(methylamino)-4-sulfanylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 149.215, + "LOGP": -0.02110000000000012, + "TPSA": 49.33, + "POPULARITY": 15.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCS)C(=O)O", + "INCHIKEY": "PHMDDWYPVDXMNL-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe-Hse_Et", + "FULL_NAME": "O-Ethyl-N-methyl-L-homoserine", + "IUPAC_CONDENSED": "Me-Hse(Et)", + "IUPAC": "(2S)-4-ethoxy-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 161.201, + "LOGP": 0.08559999999999962, + "TPSA": 58.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCOCC)C(=O)O", + "INCHIKEY": "SZUNKNBEJTXWHW-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Hse_Me", + "FULL_NAME": "N,O-dimethyl-L-homoserine", + "IUPAC_CONDENSED": "Me-Hse(Me)", + "IUPAC": "(2S)-4-methoxy-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 147.174, + 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"OLYPWXRMOFUVGH-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-L", + "FULL_NAME": "N-Methyl-L-Leucine", + "IUPAC_CONDENSED": "Me-Leu", + "IUPAC": "(2S)-4-methyl-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.7051000000000001, + "TPSA": 49.33, + "POPULARITY": 55.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC(C)C)C(=O)O", + "INCHIKEY": "XJODGRWDFZVTKW-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Leu_45dehydro", + "FULL_NAME": "(2S)-4-methyl-2-(methylamino)pent-4-enoic acid", + "IUPAC_CONDENSED": "Me-Leu(4,5-dehydro)", + "IUPAC": "(2S)-4-methyl-2-(methylamino)pent-4-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 143.186, + "LOGP": 0.6251999999999998, + "TPSA": 49.33, + "POPULARITY": 12.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC(=C)C)C(=O)O", + "INCHIKEY": "UDWJKFFVEHTELV-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Leu_4OAc", + "FULL_NAME": "(2R,4R)-2-(acetyloxy)-5-methyl-4-(methylamino)hexanoic acid", + "IUPAC_CONDENSED": "NMe-Leu(4-OAc)", + "IUPAC": "(2R,4R)-5-methyl-4-(methylamino)-2-(acetoxy)hexanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 217.265, + "LOGP": 0.6367999999999998, + "TPSA": 75.63, + "POPULARITY": 1.1, + "PROTECTED": "FALSE", + "SMILES": "N(C)[C@@H](C(C)C)C[C@@H](OC(=O)C)C(=O)O", + "INCHIKEY": "YRGKJOMDOOLXCN-RKDXNWHRSA-N" + }, + { + "PQ_SYMBOL": "NMe-Lys_Ac", + "FULL_NAME": "(2S)-6-acetamido-2-(methylamino)hexanoic acid", + "IUPAC_CONDENSED": "Me-Lys(Ac)", + "IUPAC": "(2S)-6-acetamido-2-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 202.254, + "LOGP": -0.03460000000000024, + "TPSA": 78.42999999999999, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCCNC(=O)C)C(=O)O", + "INCHIKEY": "LEYXVOAROOULOW-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NMe-Lys_ivDde", + "FULL_NAME": "(E)-N6-(1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)-N2-methyl-L-lysine", + "IUPAC_CONDENSED": "Me-Lys(ivDde)", + "IUPAC": "(2S)-6-(((1E)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)amino)-2-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 366.5020000000002, + "LOGP": 3.5176000000000016, + "TPSA": 98.99000000000001, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCC/N=C(\\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C(=O)O", + "INCHIKEY": "BZUOWDLXRSHVEH-UGHXVNEISA-N" + }, + { + "PQ_SYMBOL": "NMe-M", + "FULL_NAME": "N-Methyl-L-Methionine", + "IUPAC_CONDENSED": "Me-Met", + "IUPAC": "(2S)-2-(methylamino)-4-(methylsulfanyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 163.242, + "LOGP": 0.41209999999999986, + "TPSA": 49.33, + "POPULARITY": 31.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCSC)C(=O)O", + "INCHIKEY": "YAXAFCHJCYILRU-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-N", + "FULL_NAME": "N-Methyl-L-Asparagine", + "IUPAC_CONDENSED": "Me-Asn", + "IUPAC": "(2S)-3-carbamoyl-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 146.14600000000002, + "LOGP": -1.4655999999999993, + "TPSA": 92.42, + "POPULARITY": 15.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC(=O)N)C(=O)O", + "INCHIKEY": "LNSMPSPTFDIWRQ-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "NMe-Nle", + "FULL_NAME": "N-Methyl-L-Norleucine", + "IUPAC_CONDENSED": "Me-Nle", + "IUPAC": "(2S)-2-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.8492, + "TPSA": 49.33, + "POPULARITY": 38.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCC)C(=O)O", + "INCHIKEY": "FPDYKABXINADKS-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Nle_Bu", + "FULL_NAME": "Me-Nle(Bu)", + "IUPAC_CONDENSED": "Me-Nle(Bu)", + "IUPAC": 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"PQ_SYMBOL": "NMe-Nle_allyl", + "FULL_NAME": "(2S)-2-(methylamino)non-8-enoic acid", + "IUPAC_CONDENSED": "Me-Nle(allyl)", + "IUPAC": "(2S)-2-(methylamino)non-8-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 185.267, + "LOGP": 1.7954999999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCCCC=C)C(=O)O", + "INCHIKEY": "NVVIDQDWELLBEZ-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Nle_but3enyl", + "FULL_NAME": "(2S)-2-(methylamino)dec-9-enoic acid", + "IUPAC_CONDENSED": "Me-Nle(but-3-enyl)", + "IUPAC": "(2S)-2-(methylamino)dec-9-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 199.294, + "LOGP": 2.1856, + "TPSA": 49.33, + "POPULARITY": 7.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCCCCC=C)C(=O)O", + "INCHIKEY": "FKFFHGSQSDCSLG-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Nle_vinyl", + "FULL_NAME": "(S)-2-(methylamino)oct-7-enoic acid", + "IUPAC_CONDENSED": "Me-Nle(vinyl)", + "IUPAC": "(2S)-2-(methylamino)oct-7-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 171.24, + "LOGP": 1.4054, + "TPSA": 49.33, + "POPULARITY": 9.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCCC=C)C(=O)O", + "INCHIKEY": "GKWXPYKDCRDLFL-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NMe-Nva", + "FULL_NAME": "N-Methyl-L-Norvaline", + "IUPAC_CONDENSED": "Me-Nva", + "IUPAC": "(2S)-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 25.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCC)C(=O)O", + "INCHIKEY": "HCPKYUNZBPVCHC-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-Nva_53F", + "FULL_NAME": "(S)-5,5,5-trifluoro-2-(methylamino)pentanoic acid", + "IUPAC_CONDENSED": "Me-Nva(5-3F)", + "IUPAC": "(2S)-5,5,5-trifluoro-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 185.145, + "LOGP": 1.0014999999999998, + "TPSA": 49.33, + "POPULARITY": 8.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCC(F)(F)F)C(=O)O", + "INCHIKEY": "AJGZUPHBUSKPNJ-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe-Nva_N3", + "FULL_NAME": "Me-Nva(N3)", + "IUPAC_CONDENSED": "Me-Nva(N3)", + "IUPAC": "(2S)-5-azido-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 172.18800000000002, + "LOGP": 0.7494999999999998, + "TPSA": 98.09000000000002, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "CXFGGFZLYGVHNT-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-Nva_Ph", + "FULL_NAME": "(2S)-2-(methylamino)-5-phenylpentanoic acid", + "IUPAC_CONDENSED": "Me-Nva(Ph)", + "IUPAC": "(2S)-2-(methylamino)-5-phenylpentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 207.273, + "LOGP": 1.6819, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCc1(ccccc1))C(=O)O", + "INCHIKEY": "IZLYWPVUSBKHRR-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Nva_vinyl", + "FULL_NAME": "(2S)-2-(methylamino)hept-6-enoic acid", + "IUPAC_CONDENSED": "Me-Nva(vinyl)", + "IUPAC": "(2S)-2-(methylamino)hept-6-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 157.213, + "LOGP": 1.0153, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCC=C)C(=O)O", + "INCHIKEY": "XGFKGICSKLWQFP-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "NMe-Orn", + "FULL_NAME": "(S)-5-amino-2-(methylamino)pentanoic acid", + "IUPAC_CONDENSED": "Me-Orn", + "IUPAC": "(2S)-5-amino-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 146.19000000000003, + "LOGP": -0.6020999999999996, + "TPSA": 75.35, + "POPULARITY": 16.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCN)C(=O)O", + "INCHIKEY": "OZRWQPFBXDVLAH-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-P", + "FULL_NAME": "methyl Proline", + "IUPAC_CONDENSED": "Me-Pro", + "IUPAC": "(2S)-1-methylpyrrolidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 129.15900000000002, + "LOGP": 0.16519999999999996, + "TPSA": 40.540000000000006, + "POPULARITY": 24.3, + "PROTECTED": "TRUE", + "SMILES": "C1N(C)[C@@H](CC1)C(=O)O", + "INCHIKEY": "CWLQUGTUXBXTLF-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_2Cl", + "FULL_NAME": "(2S)-3-(2-chlorophenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(2-Cl)", + "IUPAC": "(2S)-3-(2-chlorophenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 213.66399999999996, + "LOGP": 1.5551, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccccc1Cl))C(=O)O", + "INCHIKEY": "OGBQEHLBBXTRER-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_2F", + "FULL_NAME": "(S)-3-(2-fluorophenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(2-F)", + "IUPAC": "(2S)-3-(2-fluorophenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.0407999999999997, + "TPSA": 49.33, + "POPULARITY": 8.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccccc1F))C(=O)O", + "INCHIKEY": "CCDCDPCWLAPDAQ-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_2Me", + "FULL_NAME": "(2S)-2-(methylamino)-3-(2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(2-Me)", + "IUPAC": "(2S)-2-(methylamino)-3-(2-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.2101199999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccccc1C))C(=O)O", + "INCHIKEY": "KIILGSSBMSKBPU-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_3CN", + "FULL_NAME": "(2S)-3-(3-cyanophenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(3-CN)", + "IUPAC": "(2S)-3-(3-cyanophenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 204.22899999999998, + "LOGP": 0.7733799999999997, + "TPSA": 73.12, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(cccc(C#N)c1))C(=O)O", + "INCHIKEY": "UNBNIARJPWKOMR-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_3Cl", + "FULL_NAME": "N-methyl-3-chloro-L-phenylalanine", + "IUPAC_CONDENSED": "Me-Phe(3-Cl)", + "IUPAC": "(2S)-3-(3-chlorophenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 213.664, + "LOGP": 1.5551, + "TPSA": 49.33, + "POPULARITY": 8.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "VLSSHNVJWTYJAV-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_3F", + "FULL_NAME": "(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(3-F)", + "IUPAC": "(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.0407999999999997, + "TPSA": 49.33, + "POPULARITY": 8.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "ZRMVYUADMZBKGO-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_3Me", + "FULL_NAME": "(2S)-2-(methylamino)-3-(3-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(3-Me)", + "IUPAC": "(2S)-2-(methylamino)-3-(3-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.2101199999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(cccc(C)c1))C(=O)O", + "INCHIKEY": "ZINOHKQRAMKHLD-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_3OMe", + "FULL_NAME": "(S)-3-(3-methoxyphenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(3-OMe)", + "IUPAC": "(2S)-3-(3-methoxyphenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9102999999999997, + "TPSA": 58.56, + "POPULARITY": 10.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(cccc(OC)c1))C(=O)O", + "INCHIKEY": "RNUIQGOLKGPNOE-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_4CF3", + "FULL_NAME": "(2S)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(4-CF3)", + "IUPAC": "(2S)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 247.21599999999995, + "LOGP": 1.9204999999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(cc1)C(F)(F)F))C(=O)O", + "INCHIKEY": "DJJBPTFIATXPMH-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_4CH2N3", + "FULL_NAME": "Me-Phe(4-CH2N3)", + "IUPAC_CONDENSED": "Me-Phe(4-CH2N3)", + "IUPAC": "(2S)-3-(4-(azidomethyl)phenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.259, + "LOGP": 1.712, + "TPSA": 98.09000000000002, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(cc1)CN=[N+]=[N-]))C(=O)O", + "INCHIKEY": "IUPHJSHNSAWXQR-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_4F", + "FULL_NAME": "(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(4-F)", + "IUPAC": "(2S)-3-(4-fluorophenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.209, + "LOGP": 1.0407999999999997, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "RQAMVTQIJKZDAC-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_4Me", + "FULL_NAME": "N-methyl-4-methyl-L-phenylalanine", + "IUPAC_CONDENSED": "Me-Phe(4-Me)", + "IUPAC": "(2S)-2-(methylamino)-3-(4-methylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.2101199999999999, + "TPSA": 49.33, + "POPULARITY": 9.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(C)cc1))C(=O)O", + "INCHIKEY": "ZKHYPFNFJGOGLY-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_4Ph", + "FULL_NAME": "(S)-3-([1,1'-biphenyl]-4-yl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Phe(4-Ph)", + "IUPAC": "(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 255.317, + "LOGP": 2.5686999999999998, + "TPSA": 49.33, + "POPULARITY": 10.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(cc1)c2(ccccc2)))C(=O)O", + "INCHIKEY": "ZRCUZTGKMSPCBH-HNNXBMFYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Phe_bRMe", + "FULL_NAME": "(2S,3R)-2-(methylamino)-3-phenylbutanoic acid", + "IUPAC_CONDENSED": "Me-Phe(bR-Me)", + "IUPAC": "(2S,3R)-2-(methylamino)-3-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.4627, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H]([C@H](C)c1(ccccc1))C(=O)O", + "INCHIKEY": "LKHVLAJOHKCAFY-SCZZXKLOSA-N" + }, + { + "PQ_SYMBOL": "NMe-Phg", + "FULL_NAME": "(S)-2-(Methylamino)-2-phenylacetic acid", + "IUPAC_CONDENSED": "Me-Phg", + "IUPAC": "(2S)-2-(methylamino)-2-phenylacetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 165.19199999999995, + "LOGP": 1.0317, + "TPSA": 49.33, + "POPULARITY": 21.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](c1(ccccc1))C(=O)O", + "INCHIKEY": "HGIPIEYZJPULIQ-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NMe-Q", + "FULL_NAME": "N2-Methyl-L-Glutamine", + "IUPAC_CONDENSED": "Me-Gln", + "IUPAC": "(2S)-4-carbamoyl-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gln", + "MOL_WT": 160.173, + "LOGP": -1.0754999999999995, + "TPSA": 92.42, + "POPULARITY": 23.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCC(=O)N)C(=O)O", + "INCHIKEY": "KSZFSNZOGAXEGH-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe-R", + "FULL_NAME": "N2-Methyl-L-Arginine", + "IUPAC_CONDENSED": "Me-Arg", + "IUPAC": "(2S)-5-(((amino)(imino)methyl)amino)-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 188.231, + "LOGP": -1.077729999999998, + "TPSA": 111.23, + "POPULARITY": 36.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCNC(=N)N)C(=O)O", + "INCHIKEY": "NTWVQPHTOUKMDI-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-S", + "FULL_NAME": "N-Methyl-L-Serine", + "IUPAC_CONDENSED": "Me-Ser", + "IUPAC": "(2S)-3-hydroxy-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 119.11999999999998, + "LOGP": -1.3487, + "TPSA": 69.56, + "POPULARITY": 26.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CO)C(=O)O", + "INCHIKEY": "PSFABYLDRXJYID-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "NMe-Sar", + "FULL_NAME": "N,N-dimethylglycine, methyl sarcosine", + "IUPAC_CONDENSED": "Me-Sar", + "IUPAC": "2-(dimethylamino)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 103.12099999999998, + "LOGP": -0.3674, + "TPSA": 40.540000000000006, + "POPULARITY": 21.3, + "PROTECTED": "TRUE", + "SMILES": "CN(C)CC(=O)O", + "INCHIKEY": "FFDGPVCHZBVARC-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ser_Et", + "FULL_NAME": "(2S)-3-ethoxy-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Ser(Et)", + "IUPAC": "(2S)-3-ethoxy-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 147.174, + "LOGP": -0.30450000000000027, + "TPSA": 58.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](COCC)C(=O)O", + "INCHIKEY": "GAAJYKQQPYXQIJ-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ser_Me", + "FULL_NAME": "N,O-dimethyl-L-serine", + "IUPAC_CONDENSED": "Me-Ser(Me)", + "IUPAC": "(2S)-3-methoxy-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 133.147, + "LOGP": -0.6946000000000001, + "TPSA": 58.56, + "POPULARITY": 12.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](COC)C(=O)O", + "INCHIKEY": "AKTYKKADZQIESO-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ser_Ph_2Cl", + "FULL_NAME": "O-(2-Chlorophenyl)-N-methyl-L-serine", + "IUPAC_CONDENSED": "Me-Ser(Ph(2-Cl))", + "IUPAC": "(2S)-3-(2-chlorophenoxy)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 229.66299999999998, + "LOGP": 1.3913999999999997, + "TPSA": 58.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](COc1(ccccc1Cl))C(=O)O", + "INCHIKEY": "UVSQUOXVHHNDLI-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ser_Pr", + "FULL_NAME": "N-methyl-O-propyl-L-serine", + "IUPAC_CONDENSED": "Me-Ser(Pr)", + "IUPAC": "(2S)-2-(methylamino)-3-propoxypropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 161.201, + "LOGP": 0.08559999999999962, + "TPSA": 58.56, + "POPULARITY": 10.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](COCCC)C(=O)O", + "INCHIKEY": "BJISTZUORAPKHZ-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-Ser_cBu", + "FULL_NAME": "O-cyclobutyl-N-methyl-L-serine", + "IUPAC_CONDENSED": "Me-Ser(cBu)", + "IUPAC": "(2S)-3-(cyclobutoxy)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 173.212, + "LOGP": 0.22809999999999925, + "TPSA": 58.56, + "POPULARITY": 4.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](COC1(CCC1))C(=O)O", + "INCHIKEY": "BFRITKJPGLNNES-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "NMe-Ser_isoamyl", + "FULL_NAME": "N-methyl-O-(3-methylbutyl)-L-serine", + "IUPAC_CONDENSED": "Me-Ser(isoamyl)", + "IUPAC": "(2S)-2-(methylamino)-3-((3-methylbutyl)oxy)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 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"N(C)[C@@H]([C@H](OC)C)C(=O)O", + "INCHIKEY": "ZLRWZUVKLXZLRT-UHNVWZDZSA-N" + }, + { + "PQ_SYMBOL": "NMe-Tic", + "FULL_NAME": "methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid", + "IUPAC_CONDENSED": "Me-Tic", + "IUPAC": "(4S)-3-methyl-3-azabicyclo[4.4.0]deca-1(6),7,9-triene-4-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 191.23, + "LOGP": 1.1277, + "TPSA": 40.540000000000006, + "POPULARITY": 13.6, + "PROTECTED": "TRUE", + "SMILES": "c2cc1CN(C)[C@@H](Cc1cc2)C(=O)O", + "INCHIKEY": "SKFOSDNQLGCEHM-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_2Me", + "FULL_NAME": "N-methyl-2-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(2-Me)", + "IUPAC": "(2S)-3-(2-methyl-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 232.28300000000002, + "LOGP": 1.6914199999999997, + "TPSA": 65.12, + "POPULARITY": 8.8, + "PROTECTED": "TRUE", + "SMILES": 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"N(C)[C@@H](Cc1(c[nH]c2(cccc(C#N)c12)))C(=O)O", + "INCHIKEY": "GPSRTMYFWSLQSD-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_4CO2H", + "FULL_NAME": "N-methyl-4-carboxy-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(4-CO2H)", + "IUPAC": "3-((2S)-3-hydroxy-2-(methylamino)-3-oxopropyl)-1H-indole-4-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 262.265, + "LOGP": 1.0812, + "TPSA": 102.42, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(cccc(C(=O)O)c12)))C(=O)O", + "INCHIKEY": "HPPNMRGNOJXODP-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_4CONH2", + "FULL_NAME": "N-methyl-4-carbamoyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(4-CONH2)", + "IUPAC": "(2S)-3-(4-carbamoyl-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 261.28099999999995, + "LOGP": 0.4818999999999996, + "TPSA": 108.21, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(cccc(C(=O)N)c12)))C(=O)O", + "INCHIKEY": "JMWWSXHKZOJOFG-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_4Cl", + "FULL_NAME": "N-methyl-4-chloro-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(4-Cl)", + "IUPAC": "(2S)-3-(4-chloro-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 252.701, + "LOGP": 2.0363999999999995, + "TPSA": 65.12, + "POPULARITY": 3.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(cccc(Cl)c12)))C(=O)O", + "INCHIKEY": "FDROFDCOBQKUMD-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_4F", + "FULL_NAME": "N-methyl-4-fluoro-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(4-F)", + "IUPAC": "(2S)-3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 236.24599999999998, + "LOGP": 1.5220999999999998, + "TPSA": 65.12, + "POPULARITY": 4.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(cccc(F)c12)))C(=O)O", + "INCHIKEY": "XRUUMAIJFWEJHA-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_4I", + "FULL_NAME": "N-methyl-4-iodo-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(4-I)", + "IUPAC": "(2S)-3-(4-iodo-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 344.1520000000001, + "LOGP": 1.9875999999999998, + "TPSA": 65.12, + "POPULARITY": 2.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(cccc(I)c12)))C(=O)O", + "INCHIKEY": "XBLDCJVRWZUVAG-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_4Me", + "FULL_NAME": "N-methyl-4-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(4-Me)", + "IUPAC": "(2S)-3-(4-methyl-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 232.283, + "LOGP": 1.6914199999999997, + "TPSA": 65.12, + "POPULARITY": 4.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(cccc(C)c12)))C(=O)O", + "INCHIKEY": "SVFIKKKUFAJCFV-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_4NO2", + "FULL_NAME": "N-methyl-4-nitro-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(4-NO2)", + "IUPAC": "(2S)-2-(methylamino)-3-(4-nitro-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 263.253, + "LOGP": 1.2911999999999997, + "TPSA": 108.26, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(cccc(c12)[N+](=O)[O-])))C(=O)O", + "INCHIKEY": "QXDTZLBLXHZFKC-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_4OH", + "FULL_NAME": "N-methyl-4-hydroxy-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(4-OH)", + "IUPAC": "(2S)-3-(4-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 234.255, + "LOGP": 1.0885999999999996, + "TPSA": 85.35000000000001, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(cccc(O)c12)))C(=O)O", + "INCHIKEY": "CLYAICUGKHCRCF-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_4OMe", + "FULL_NAME": "4-methoxy-N-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(4-OMe)", + "IUPAC": "(2S)-3-(4-methoxy-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 248.28199999999998, + "LOGP": 1.3915999999999997, + "TPSA": 74.35, + "POPULARITY": 8.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc2(c[nH]c1(cccc(OC)c12)))C(=O)O", + "INCHIKEY": "JOAGQVMOKFVKHN-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_5Ac", + "FULL_NAME": "N-methyl-5-acetyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(5-Ac)", + "IUPAC": "(2S)-3-(5-(acetyl)-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 260.29299999999995, + "LOGP": 1.5855999999999997, + "TPSA": 82.19, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(ccc(cc12)C(=O)C)))C(=O)O", + "INCHIKEY": "UNNBGOVYZZWOOQ-ZDUSSCGKSA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_5Br", + "FULL_NAME": "N-methyl-5-bromo-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(5-Br)", + "IUPAC": "(2S)-3-(5-bromo-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 297.15200000000004, + "LOGP": 2.1454999999999997, + "TPSA": 65.12, + "POPULARITY": 4.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(ccc(Br)cc12)))C(=O)O", + "INCHIKEY": "JRDUELVJXRQKQH-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_5CN", + "FULL_NAME": "N-methyl-5-cyano-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(5-CN)", + "IUPAC": "(2S)-2-(methylamino)-3-(5-(nitrilomethyl)-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 243.266, + "LOGP": 1.2546799999999996, + "TPSA": 88.91000000000001, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(ccc(C#N)cc12)))C(=O)O", + "INCHIKEY": "VFBZTICIDIKKOE-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_5CO2H", + "FULL_NAME": "N-methyl-5-carboxy-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(5-CO2H)", + "IUPAC": "3-((2S)-3-hydroxy-2-(methylamino)-3-oxopropyl)-1H-indole-5-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 262.265, + "LOGP": 1.0812, + "TPSA": 102.42, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(ccc(cc12)C(=O)O)))C(=O)O", + "INCHIKEY": "YOZXXXIGORQMDN-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_5CONH2", + "FULL_NAME": "N-methyl-5-carbamoyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(5-CONH2)", + "IUPAC": "(2S)-3-(5-carbamoyl-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 261.28099999999995, + "LOGP": 0.4818999999999996, + "TPSA": 108.21, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": 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"N(C)[C@@H](Cc1(c[nH]c2(ccc(I)cc12)))C(=O)O", + "INCHIKEY": "HGYFCHAGVYPIGF-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_5Me", + "FULL_NAME": "N-methyl-5-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(5-Me)", + "IUPAC": "(2S)-3-(5-methyl-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 232.283, + "LOGP": 1.6914199999999997, + "TPSA": 65.12, + "POPULARITY": 6.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(ccc(C)cc12)))C(=O)O", + "INCHIKEY": "ZJQLMSCASHMRRK-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_5N3", + "FULL_NAME": "N-methyl-5-azido-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(5-N3)", + "IUPAC": "(2S)-3-(5-azido-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 259.269, + "LOGP": 2.3247999999999998, + "TPSA": 113.88000000000001, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": 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"N(C)[C@@H](Cc1(c[nH]c2(c(Cl)cccc12)))C(=O)O", + "INCHIKEY": "ITNAFBMPPPLJCG-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_7F", + "FULL_NAME": "N-methyl-7-fluoro-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(7-F)", + "IUPAC": "(2S)-3-(7-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 236.24599999999998, + "LOGP": 1.5220999999999998, + "TPSA": 65.12, + "POPULARITY": 4.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(c(F)cccc12)))C(=O)O", + "INCHIKEY": "ZYSOGBLFOSNJPR-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_7For", + "FULL_NAME": "N-methyl-7-formyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(7-For)", + "IUPAC": "(2S)-3-(7-(formyl)-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 246.266, + "LOGP": 1.1954999999999998, + "TPSA": 82.19, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(c(C=O)cccc12)))C(=O)O", + "INCHIKEY": "ICOISUIENXARPP-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_7I", + "FULL_NAME": "N-methyl-7-iodo-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(7-I)", + "IUPAC": "(2S)-3-(7-iodo-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 344.15200000000004, + "LOGP": 1.9875999999999998, + "TPSA": 65.12, + "POPULARITY": 3.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(c(I)cccc12)))C(=O)O", + "INCHIKEY": "JANCALXMLWVAMC-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_7Me", + "FULL_NAME": "N-methyl-7-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(7-Me)", + "IUPAC": "(2S)-3-(7-methyl-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 232.283, + "LOGP": 1.6914199999999997, + "TPSA": 65.12, + "POPULARITY": 6.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(c(C)cccc12)))C(=O)O", + "INCHIKEY": "XGQBBLQLYKFGJH-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_7NO2", + "FULL_NAME": "N-methyl-7-nitro-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(7-NO2)", + "IUPAC": "(2S)-2-(methylamino)-3-(7-nitro-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 263.253, + "LOGP": 1.2911999999999997, + "TPSA": 108.26, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(c(cccc12)[N+](=O)[O-])))C(=O)O", + "INCHIKEY": "NJEWZDHDXRSMJN-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_7OBn", + "FULL_NAME": "N-methyl-7-benzyloxy-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(7-OBn)", + "IUPAC": "(2S)-2-(methylamino)-3-(7-benzyloxy-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 324.38000000000005, + "LOGP": 2.9620000000000006, + "TPSA": 74.35, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc2(c[nH]c3(c(OCc1(ccccc1))cccc23)))C(=O)O", + "INCHIKEY": "QNMLBGMSAARHIR-INIZCTEOSA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_7OH", + "FULL_NAME": "N-methyl-7-hydroxy-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(7-OH)", + "IUPAC": "(2S)-3-(7-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 234.255, + "LOGP": 1.0885999999999998, + "TPSA": 85.35000000000001, + "POPULARITY": 3.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(c(O)cccc12)))C(=O)O", + "INCHIKEY": "LZRGUDNICXNBGM-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_7OMe", + "FULL_NAME": "N-methyl-7-methoxy-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(7-OMe)", + "IUPAC": "(2S)-3-(7-methoxy-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 248.28199999999998, + "LOGP": 1.3915999999999997, + "TPSA": 74.35, + "POPULARITY": 3.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(c(OC)cccc12)))C(=O)O", + "INCHIKEY": "KZZKKJPJRUPGCF-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_7Ph", + "FULL_NAME": "N-methyl-7-phenyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(7-Ph)", + "IUPAC": "(2S)-2-(methylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 294.35400000000004, + "LOGP": 3.0500000000000007, + "TPSA": 65.12, + "POPULARITY": 2.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(c(cccc12)c3(ccccc3))))C(=O)O", + "INCHIKEY": "SHXRRSDRJZMIIB-INIZCTEOSA-N" + }, + { + "PQ_SYMBOL": "NMe-Trp_Me", + "FULL_NAME": "N-methyl-1-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Me-Trp(Me)", + "IUPAC": "(2S)-3-(1-methyl-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 232.28300000000002, + "LOGP": 1.3934, + "TPSA": 54.260000000000005, + "POPULARITY": 9.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(cn(C)c2(ccccc12)))C(=O)O", + "INCHIKEY": "LLXSARQPJDZTPZ-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Tyr_3I", + "FULL_NAME": "(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Tyr(3-I)", + "IUPAC": "(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 321.11400000000003, + "LOGP": 1.2118999999999998, + "TPSA": 69.56, + "POPULARITY": 6.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(O)c(I)c1))C(=O)O", + "INCHIKEY": "PADMBYHCEGCPJU-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "NMe-Tyr_CHF2", + "FULL_NAME": "(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Tyr(CHF2)", + "IUPAC": "(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 245.22499999999997, + "LOGP": 1.5030999999999999, + "TPSA": 58.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(OC(F)F)cc1))C(=O)O", + "INCHIKEY": "PRLMFCGMTDNTDO-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-Tyr_Me", + "FULL_NAME": "N,O-Dimethyltyrosine", + "IUPAC_CONDENSED": "Me-Tyr(Me)", + "IUPAC": "(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9102999999999997, + "TPSA": 58.56, + "POPULARITY": 18.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "QESMMBKGCOSBNL-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-Tyr_allyl", + "FULL_NAME": "(S)-3-(4-(allyloxy)phenyl)-2-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-Tyr(allyl)", + "IUPAC": "(2S)-2-(methylamino)-3-(4-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 235.28299999999996, + "LOGP": 1.4665, + "TPSA": 58.56, + "POPULARITY": 6.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(OCC=C)cc1))C(=O)O", + "INCHIKEY": "KPNYHJRQXIMURF-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "NMe-Tza", + "FULL_NAME": "N-methyl-L-thiazolylalanine", + "IUPAC_CONDENSED": "Me-Tza", + "IUPAC": "(2S)-2-(methylamino)-3-(thiazol-4-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 186.23599999999996, + "LOGP": 0.3581999999999996, + "TPSA": 62.22, + "POPULARITY": 9.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(cscn1))C(=O)O", + "INCHIKEY": "SJJJQDIGKIMGTG-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-V", + "FULL_NAME": "N-methyl-L-Valine", + "IUPAC_CONDENSED": "Me-Val", + "IUPAC": "(2S)-3-methyl-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.31499999999999967, + "TPSA": 49.33, + "POPULARITY": 55.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "AKCRVYNORCOYQT-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-Val_3Me", + "FULL_NAME": "(S)-3,3-dimethyl-2-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-Val(3-Me)", + "IUPAC": "(2S)-3,3-dimethyl-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 145.202, + "LOGP": 0.7051000000000001, + "TPSA": 49.33, + "POPULARITY": 15.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](C(C)(C)C)C(=O)O", + "INCHIKEY": "KWWFNGCKGYUCLC-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "NMe-W", + "FULL_NAME": "N-methyl-L-Tryptophan", + "IUPAC_CONDENSED": "Me-Trp", + "IUPAC": "(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 218.256, + "LOGP": 1.383, + "TPSA": 65.12, + "POPULARITY": 31.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "CZCIKBSVHDNIDH-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "NMe-Y", + "FULL_NAME": "N-Methyl-L-Tyrosine", + "IUPAC_CONDENSED": "Me-Tyr", + "IUPAC": "(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 195.218, + "LOGP": 0.6072999999999997, + "TPSA": 69.56, + "POPULARITY": 38.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccc(O)cc1))C(=O)O", + "INCHIKEY": "AXDLCFOOGCNDST-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "NMe-aIle", + "FULL_NAME": "N-methyl-L-allo-Isoleucine", + "IUPAC_CONDENSED": "Me-aIle", + "IUPAC": "(2S,3R)-3-methyl-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ile", + "MOL_WT": 145.202, + "LOGP": 0.7051000000000001, + "TPSA": 49.33, + "POPULARITY": 22.0, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H]([C@H](C)CC)C(=O)O", + "INCHIKEY": "KSPIYJQBLVDRRI-RITPCOANSA-N" + }, + { + "PQ_SYMBOL": "NMe-aThr", + "FULL_NAME": "N-methyl-L-allothreonine", + "IUPAC_CONDENSED": "Me-aThr", + "IUPAC": "(2S,3S)-3-hydroxy-2-(methylamino)butanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 133.147, + "LOGP": -0.9602000000000004, + "TPSA": 69.56, + "POPULARITY": 7.6, + "PROTECTED": "FALSE", + "SMILES": "N(C)[C@@H]([C@@H](O)C)C(=O)O", + "INCHIKEY": "CCAIIPMIAFGKSI-IMJSIDKUSA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla", + "FULL_NAME": "N-methyl-beta-Alanine", + "IUPAC_CONDENSED": "Me-bAla", + "IUPAC": "3-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 103.12099999999998, + "LOGP": -0.31949999999999995, + "TPSA": 49.33, + "POPULARITY": 19.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)CCC(=O)O", + "INCHIKEY": "VDIPNVCWMXZNFY-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla_3Bn", + "FULL_NAME": "3-(Methylamino)-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "Me-bAla(3-Bn)", + "IUPAC": "3-(methylamino)-4-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.2917999999999998, + "TPSA": 49.33, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)C(Cc1(ccccc1))CC(=O)O", + "INCHIKEY": "XDYCCVBZZUKWFY-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla_3RMe", + "FULL_NAME": "N-methyl-D-3-aminobutyric acid", + "IUPAC_CONDENSED": "Me-bAla(3R-Me)", + "IUPAC": "(3R)-3-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 18.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](C)CC(=O)O", + "INCHIKEY": "VWQSQYOPIHNGBY-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla_3SBn", + "FULL_NAME": "(3S)-3-(methylamino)-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "Me-bAla(3S-Bn)", + "IUPAC": "(3S)-3-(methylamino)-4-phenylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.2917999999999998, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](Cc1(ccccc1))CC(=O)O", + "INCHIKEY": "XDYCCVBZZUKWFY-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla_3SCONMe2", + "FULL_NAME": "(3S)-4-(dimethylamino)-3-(methylamino)-4-oxidanylidene-butanoic acid", + "IUPAC_CONDENSED": "Me-bAla(3S-CONMe2)", + "IUPAC": "(3S)-3-(dimethylcarbamoyl)-3-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 174.2, + "LOGP": -0.8626999999999991, + "TPSA": 69.64, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](C(=O)N(C)C)CC(=O)O", + "INCHIKEY": "WKRJPGKRIIJGQE-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla_3SEt", + "FULL_NAME": "(3S)-3-(methylamino)pentanoic acid", + "IUPAC_CONDENSED": "Me-bAla(3S-Et)", + "IUPAC": "(3S)-3-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 131.175, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 12.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC)CC(=O)O", + "INCHIKEY": "KSCYZLSFRKXPGA-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla_3SMe", + "FULL_NAME": "(S)-3-(methylamino)butanoic acid", + "IUPAC_CONDENSED": "Me-bAla(3S-Me)", + "IUPAC": "(3S)-3-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 16.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](C)CC(=O)O", + "INCHIKEY": "VWQSQYOPIHNGBY-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla_3SiBu", + "FULL_NAME": "(S)-5-Methyl-3-(methylamino)hexanoic acid", + "IUPAC_CONDENSED": "Me-bAla(3S-iBu)", + "IUPAC": "(3S)-5-methyl-3-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 159.22899999999998, + "LOGP": 1.0952, + "TPSA": 49.33, + "POPULARITY": 9.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CC(C)C)CC(=O)O", + "INCHIKEY": "IVVTXKJXLQQNQP-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla_b_bdiF", + "FULL_NAME": "2,2-Difluoro-3-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-bAla(b,b-diF)", + "IUPAC": "2,2-difluoro-3-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 139.101, + "LOGP": -0.07430000000000031, + "TPSA": 49.33, + "POPULARITY": 7.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)CC(F)(F)C(=O)O", + "INCHIKEY": "IXLWKIRZYZPTLF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-bAla_b_bdiMe", + "FULL_NAME": "2,2-Dimethyl-3-(methylamino)propanoic acid", + "IUPAC_CONDENSED": "Me-bAla(b,b-diMe)", + "IUPAC": "2,2-dimethyl-3-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 131.17499999999998, + "LOGP": 0.31659999999999994, + "TPSA": 49.33, + "POPULARITY": 15.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)CC(C)(C)C(=O)O", + "INCHIKEY": "WHZFORZLQNBCRK-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe-dA", + "FULL_NAME": "N-Methyl-D-Alanine", + "IUPAC_CONDENSED": "Me-D-Ala", + "IUPAC": "(2R)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 103.12099999999998, + "LOGP": -0.3211000000000002, + "TPSA": 49.33, + "POPULARITY": 34.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](C)C(=O)O", + "INCHIKEY": "GDFAOVXKHJXLEI-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "NMe-dC", + "FULL_NAME": "N-Methyl-D-Cysteine", + "IUPAC_CONDENSED": "Me-D-Cys", + "IUPAC": "(2S)-2-(methylamino)-3-sulfanylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 135.188, + "LOGP": -0.41120000000000007, + "TPSA": 49.33, + "POPULARITY": 20.6, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CS)C(=O)O", + "INCHIKEY": "DVOOXRTYGGLORL-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "NMe-dD", + "FULL_NAME": "N-Methyl-D-Aspartic acid", + "IUPAC_CONDENSED": "Me-D-Asp", + "IUPAC": "(2R)-2-(methylamino)succinic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asp", + "MOL_WT": 147.13, + "LOGP": -0.8663000000000001, + "TPSA": 86.63000000000001, + "POPULARITY": 21.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CC(=O)O)C(=O)O", + "INCHIKEY": "HOKKHZGPKSLGJE-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "NMe-dE", + "FULL_NAME": "N-Methyl-D-Glutamic acid", + "IUPAC_CONDENSED": "Me-D-Glu", + "IUPAC": "(2R)-2-(methylamino)glutaric acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Glu", + "MOL_WT": 161.15699999999998, + "LOGP": -0.47620000000000046, + "TPSA": 86.63000000000001, + "POPULARITY": 16.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CCC(=O)O)C(=O)O", + "INCHIKEY": "XLBVNMSMFQMKEY-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "NMe-dF", + "FULL_NAME": "N-methyl-D-Phenylalanine", + "IUPAC_CONDENSED": "Me-D-Phe", + "IUPAC": "(2R)-2-(methylamino)-3-phenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 0.9017, + "TPSA": 49.33, + "POPULARITY": 39.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "SCIFESDRCALIIM-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "NMe-dH", + "FULL_NAME": "N-Methyl-D-Histidine", + "IUPAC_CONDENSED": "Me-D-His", + "IUPAC": "(2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "His", + "MOL_WT": 169.184, + "LOGP": -0.3752000000000005, + "TPSA": 78.01, + "POPULARITY": 11.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc1(cnc[nH]1))C(=O)O", + "INCHIKEY": "CYZKJBZEIFWZSR-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "NMe-dI", + "FULL_NAME": "N-Methyl-D-Isoleucine", + "IUPAC_CONDENSED": "Me-D-Ile", + "IUPAC": "(2R,3R)-3-methyl-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ile", + "MOL_WT": 145.202, + "LOGP": 0.7051000000000001, + "TPSA": 49.33, + "POPULARITY": 15.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H]([C@H](C)CC)C(=O)O", + "INCHIKEY": "KSPIYJQBLVDRRI-PHDIDXHHSA-N" + }, + { + "PQ_SYMBOL": "NMe-dK", + "FULL_NAME": "N(2)-Methyl-D-Lysine", + "IUPAC_CONDENSED": "Me-D-Lys", + "IUPAC": "(2R)-6-amino-2-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 160.217, + "LOGP": -0.21200000000000002, + "TPSA": 75.35, + "POPULARITY": 16.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CCCCN)C(=O)O", + "INCHIKEY": "OLYPWXRMOFUVGH-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "NMe-dL", + "FULL_NAME": "N-Methyl-D-Leucine", + "IUPAC_CONDENSED": "Me-D-Leu", + "IUPAC": "(2R)-4-methyl-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.7051000000000001, + "TPSA": 49.33, + "POPULARITY": 45.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CC(C)C)C(=O)O", + "INCHIKEY": "XJODGRWDFZVTKW-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "NMe-dM", + "FULL_NAME": "N-Methyl-D-Methionine", + "IUPAC_CONDENSED": "Me-D-Met", + "IUPAC": "(2R)-2-(methylamino)-4-(methylsulfanyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 163.242, + "LOGP": 0.41209999999999986, + "TPSA": 49.33, + "POPULARITY": 9.8, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CCSC)C(=O)O", + "INCHIKEY": "YAXAFCHJCYILRU-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "NMe-dN", + "FULL_NAME": "N-Methyl-D-Asparagine", + "IUPAC_CONDENSED": "Me-D-Asn", + "IUPAC": "(2R)-3-carbamoyl-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Asn", + "MOL_WT": 146.14600000000002, + "LOGP": -1.4655999999999993, + "TPSA": 92.42, + "POPULARITY": 11.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CC(=O)N)C(=O)O", + "INCHIKEY": "LNSMPSPTFDIWRQ-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "NMe-dQ", + "FULL_NAME": "N2-Methyl-D-Glutamine", + "IUPAC_CONDENSED": "Me-D-Gln", + "IUPAC": "(2R)-4-carbamoyl-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gln", + "MOL_WT": 160.173, + "LOGP": -1.0754999999999995, + "TPSA": 92.42, + "POPULARITY": 19.3, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CCC(=O)N)C(=O)O", + "INCHIKEY": "KSZFSNZOGAXEGH-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "NMe-dR", + "FULL_NAME": "N2-Methyl-D-Arginine", + "IUPAC_CONDENSED": "Me-D-Arg", + "IUPAC": "(2R)-5-(((amino)(imino)methyl)amino)-2-(methylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 188.231, + "LOGP": -1.077729999999998, + "TPSA": 111.23, + "POPULARITY": 18.7, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CCCNC(=N)N)C(=O)O", + "INCHIKEY": "NTWVQPHTOUKMDI-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "NMe-dS", + "FULL_NAME": "N-Methyl-D-Serine", + "IUPAC_CONDENSED": "Me-D-Ser", + "IUPAC": "(2R)-3-hydroxy-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 119.11999999999998, + "LOGP": -1.3487, + "TPSA": 69.56, + "POPULARITY": 23.4, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](CO)C(=O)O", + "INCHIKEY": "PSFABYLDRXJYID-GSVOUGTGSA-N" + }, + { + "PQ_SYMBOL": "NMe-dT", + "FULL_NAME": "N-Methyl-D-Threonine", + "IUPAC_CONDENSED": "Me-D-Thr", + "IUPAC": "(2R,3S)-3-hydroxy-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 133.147, + "LOGP": -0.9602000000000004, + "TPSA": 69.56, + "POPULARITY": 13.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H]([C@@H](O)C)C(=O)O", + "INCHIKEY": "CCAIIPMIAFGKSI-IUYQGCFVSA-N" + }, + { + "PQ_SYMBOL": "NMe-dV", + "FULL_NAME": "N-methyl-D-Valine", + "IUPAC_CONDENSED": "Me-D-Val", + "IUPAC": "(2R)-3-methyl-2-(methylamino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.31499999999999967, + "TPSA": 49.33, + "POPULARITY": 31.5, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](C(C)C)C(=O)O", + "INCHIKEY": "AKCRVYNORCOYQT-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "NMe-dW", + "FULL_NAME": "N-methyl-D-Tryptophan", + "IUPAC_CONDENSED": "Me-D-Trp", + "IUPAC": "(2R)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 218.256, + "LOGP": 1.383, + "TPSA": 65.12, + "POPULARITY": 19.9, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc1(c[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "CZCIKBSVHDNIDH-LLVKDONJSA-N" + }, + { + "PQ_SYMBOL": "NMe-dY", + "FULL_NAME": "N-Methyl-D-Tyrosine", + "IUPAC_CONDENSED": "Me-D-Tyr", + "IUPAC": "(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 195.218, + "LOGP": 0.6072999999999997, + "TPSA": 69.56, + "POPULARITY": 18.1, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@H](Cc1(ccc(O)cc1))C(=O)O", + "INCHIKEY": "AXDLCFOOGCNDST-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "NMe-hArg", + "FULL_NAME": "n-Methyl-l-homoarginine", + "IUPAC_CONDENSED": "Me-hArg", + "IUPAC": "(2S)-6-(diaminomethylideneamino)-2-(methylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 202.258, + "LOGP": -0.6876299999999982, + "TPSA": 111.23, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C)[C@@H](CCCCNC(=N)N)C(=O)O", + "INCHIKEY": "QPSLHZWJZSBVBL-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMe-indolGly", + "FULL_NAME": "N-(1H-indol-3-ylmethyl)-glycine", + "IUPAC_CONDENSED": "N(Me-indol)Gly", + "IUPAC": "2-(((1H-indol-3-yl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 204.22899999999996, + "LOGP": 1.3421, + "TPSA": 65.12, + "POPULARITY": 13.2, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(c[nH]c2(ccccc12)))CC(=O)O", + "INCHIKEY": "WIRBGPCBAWTAJW-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMe23Abz", + "FULL_NAME": "3-(dimethylamino)benzoic acid", + "IUPAC_CONDENSED": "N(Me2)3Abz", + "IUPAC": "3-(dimethylamino)benzoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 165.19199999999995, + "LOGP": 1.4507999999999999, + "TPSA": 40.540000000000006, + "POPULARITY": 12.2, "PROTECTED": "FALSE", - "SMILES": "N[C@H](C(O)O)CSc1cc(C)c(c(O)c1O)C", - "INCHIKEY": "XKYPIZZJDXSTGC-ZETCQYMHSA-N" + "SMILES": "CN(C)c1cc(ccc1)C(=O)O", + "INCHIKEY": "NEGFNJRAUMCZMY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Met-NH2", - "FULL_NAME": "D-methioninamide", - "IUPAC_CONDENSED": "D-Met-NH2", - "IUPAC": "(2R)-2-amino-4-(methylsulfanyl)butanamide", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "NMe24Abz", + "FULL_NAME": "4-(dimethylamino)benzoic acid", + "IUPAC_CONDENSED": "N(Me2)4Abz", + "IUPAC": "4-(dimethylamino)benzoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 148.231, - "LOGP": -0.4479000000000002, - "TPSA": 69.11, - "POPULARITY": 11.2, + "MOL_WT": 165.19199999999995, + "LOGP": 1.4507999999999999, + "TPSA": 40.540000000000006, + "POPULARITY": 11.9, "PROTECTED": "FALSE", - "SMILES": "N[C@@H](C(=O)N)CCSC", - "INCHIKEY": "GSYTVXOARWSQSV-SCSAIBSYSA-N" + "SMILES": "CN(C)c1ccc(cc1)C(=O)O", + "INCHIKEY": "YDIYEOMDOWUDTJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "ProM-17", - "FULL_NAME": "ProM-17", - "IUPAC_CONDENSED": "ProM-17", - "IUPAC": "2-((1S,4R,7R)-4-(2-methylpropyl)-2-oxo-3,10-diazabicyclo[5.3.0]dec-5-en-3-yl)acetic acid", + "PQ_SYMBOL": "NMe2Ala", + "FULL_NAME": "methyl N-Methyl-Alanine", + "IUPAC_CONDENSED": "N(Me2)Ala", + "IUPAC": "(2S)-2-(dimethylamino)propanoic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 266.3409999999999, - "LOGP": 0.8621999999999992, - "TPSA": 69.64, - "POPULARITY": 0.3, - "PROTECTED": "FALSE", - "SMILES": "N2[C@@H]1C(=O)N([C@@H](C=C[C@H]1CC2)CC(C)C)CC(=O)O", - "INCHIKEY": "NOUQCZCUPJZTJH-GVXVVHGQSA-N" + "MOL_WT": 117.14799999999998, + "LOGP": 0.021100000000000063, + "TPSA": 40.540000000000006, + "POPULARITY": 25.8, + "PROTECTED": "TRUE", + "SMILES": "CN(C)[C@@H](C)C(=O)O", + "INCHIKEY": "QCYOIFVBYZNUNW-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Pro_4Striazol1yl_4Ph_4F", - "FULL_NAME": "(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(4S-triazol-1-yl(4-Ph(4-F)))", - "IUPAC": "(2S,4S)-4-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "NMe2Ile", + "FULL_NAME": "methyl N-Methyl-Isoleucine", + "IUPAC_CONDENSED": "N(Me2)Ile", + "IUPAC": "(2S,3S)-2-(dimethylamino)-3-methylpentanoic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 276.271, - "LOGP": 1.0717999999999996, - "TPSA": 80.04, - "POPULARITY": 1.5, - "PROTECTED": "FALSE", - "SMILES": "N1[C@@H](C[C@@H](C1)n2(cc(nn2)c3(ccc(F)cc3)))C(=O)O", - "INCHIKEY": "ZOARAQYNIFGSNI-QWRGUYRKSA-N" + "MOL_WT": 159.22899999999998, + "LOGP": 1.0473, + "TPSA": 40.540000000000006, + "POPULARITY": 11.8, + "PROTECTED": "TRUE", + "SMILES": "CC[C@H](C)[C@H](N(C)C)C(=O)O", + "INCHIKEY": "OQJJVXKMPUJFJK-BQBZGAKWSA-N" }, { - "PQ_SYMBOL": "Bz-D-Ala", - "FULL_NAME": "N-BENZOYL-D-ALANINE", - "IUPAC_CONDENSED": "Bz-D-Ala", - "IUPAC": "(2R)-2-phenylcarbonylaminopropanoic acid", + "PQ_SYMBOL": "NMe2Leu", + "FULL_NAME": "methyl N-Methyl-Leucine", + "IUPAC_CONDENSED": "N(Me2)Leu", + "IUPAC": "(2S)-2-(dimethylamino)-4-methylpentanoic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 193.20199999999997, - "LOGP": 0.8895, - "TPSA": 66.4, - "POPULARITY": 12.4, - "PROTECTED": "FALSE", - "SMILES": "c1ccc(cc1)C(=O)N[C@H](C)C(=O)O", - "INCHIKEY": "UAQVHNZEONHPQG-SSDOTTSWSA-N" + "MOL_WT": 159.22899999999998, + "LOGP": 1.0473, + "TPSA": 40.540000000000006, + "POPULARITY": 19.3, + "PROTECTED": "TRUE", + "SMILES": "CC(C)C[C@H](N(C)C)C(=O)O", + "INCHIKEY": "FZLYRJBAUQHHIH-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "-Ser-ol", - "FULL_NAME": "2-AMINO-1,3-PROPANEDIOL", - "IUPAC_CONDENSED": "Ser-ol", - "IUPAC": "2-aminopropane-1,3-diol", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "NMe2Lys_Me2", + "FULL_NAME": "N~2~,N~2~,N~6~,N~6~-tetramethyl-L-lysine", + "IUPAC_CONDENSED": "N(Me2)Lys(Me2)", + "IUPAC": "(2S)-2,6-bis(dimethylamino)hexanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 91.11, - "LOGP": -1.7017, - "TPSA": 66.48, - "POPULARITY": 20.3, + "MOL_WT": 202.298, + "LOGP": 0.7331000000000003, + "TPSA": 43.78, + "POPULARITY": 10.6, "PROTECTED": "FALSE", - "SMILES": "NC(CO)CO", - "INCHIKEY": "KJJPLEZQSCZCKE-UHFFFAOYSA-N" + "SMILES": "CN(C)CCCC[C@H](N(C)C)C(=O)O", + "INCHIKEY": "HNWHSCYWLXEVJP-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ser-NH2", - "FULL_NAME": "AMINOSERINE", - "IUPAC_CONDENSED": "Ser-NH2", - "IUPAC": "(2S)-2-amino-3-hydroxypropanamide", - "TYPE": "C-term cap", - "CLASS": "c_cap", + "PQ_SYMBOL": "NMe2Phe", + "FULL_NAME": "methyl N-Methyl-Phenylalanine", + "IUPAC_CONDENSED": "N(Me2)Phe", + "IUPAC": "(2S)-2-(dimethylamino)-3-phenylpropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 104.109, - "LOGP": -2.2087, - "TPSA": 89.34, - "POPULARITY": 24.3, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C(=O)N)CO", - "INCHIKEY": "MGOGKPMIZGEGOZ-REOHCLBHSA-N" + "MOL_WT": 193.24599999999998, + "LOGP": 1.2439, + "TPSA": 40.540000000000006, + "POPULARITY": 15.4, + "PROTECTED": "TRUE", + "SMILES": "c1ccc(cc1)C[C@H](N(C)C)C(=O)O", + "INCHIKEY": "HOGIQTACRLIOHC-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "2Thz", - "FULL_NAME": "(2S)-1,3-thiazolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "2Thz", - "IUPAC": "(2S)-thiazolidine-2-carboxylic acid", + "PQ_SYMBOL": "NMe2Ser", + "FULL_NAME": "methyl N-Methyl-Serine", + "IUPAC_CONDENSED": "N(Me2)Ser", + "IUPAC": "(2S)-2-(dimethylamino)-3-hydroxypropanoic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 133.172, - "LOGP": -0.2665, - "TPSA": 49.33, - "POPULARITY": 11, + "MOL_WT": 133.147, + "LOGP": -1.0064999999999995, + "TPSA": 60.769999999999996, + "POPULARITY": 12.1, + "PROTECTED": "TRUE", + "SMILES": "OC[C@H](N(C)C)C(=O)O", + "INCHIKEY": "UHOZUUWRLMQQBZ-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "NMe2Thr", + "FULL_NAME": "methyl N-Methyl-Threonine", + "IUPAC_CONDENSED": "N(Me2)Thr", + "IUPAC": "(2S,3R)-2-(dimethylamino)-3-hydroxybutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 147.174, + "LOGP": -0.6179999999999997, + "TPSA": 60.769999999999996, + "POPULARITY": 14.9, "PROTECTED": "FALSE", - "SMILES": "N1[C@@H](SCC1)C(=O)O", - "INCHIKEY": "ULSZVNJBVJWEJE-VKHMYHEASA-N" + "SMILES": "O[C@H](C)[C@H](N(C)C)C(=O)O", + "INCHIKEY": "CIVVRPHZRYVSCF-UHNVWZDZSA-N" + }, + { + "PQ_SYMBOL": "NMe2Tyr", + "FULL_NAME": "methyl N-Methyl-Tyrosine", + "IUPAC_CONDENSED": "N(Me2)Tyr", + "IUPAC": "(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9495, + "TPSA": 60.769999999999996, + "POPULARITY": 11.8, + "PROTECTED": "TRUE", + "SMILES": "Oc1ccc(cc1)C[C@H](N(C)C)C(=O)O", + "INCHIKEY": "WJJGAKCAAJOICV-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "NMe2Val", + "FULL_NAME": "methyl N-Methyl-Valine", + "IUPAC_CONDENSED": "N(Me2)Val", + "IUPAC": "(2S)-2-(dimethylamino)-3-methylbutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 145.202, + "LOGP": 0.6572, + "TPSA": 40.540000000000006, + "POPULARITY": 16.6, + "PROTECTED": "TRUE", + "SMILES": "CN(C)[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "APGLTERDKORUHK-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "NMeOEt-G", + "FULL_NAME": "2-(2-methoxyethylamino)acetic acid", + "IUPAC_CONDENSED": "MeOEt-Gly", + "IUPAC": "2-((2-methoxyethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 133.147, + "LOGP": -0.6929999999999998, + "TPSA": 58.56, + "POPULARITY": 22.0, + "PROTECTED": "TRUE", + "SMILES": "N(CCOC)CC(=O)O", + "INCHIKEY": "RHLQNMMWMDYKFY-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NMob-G", + "FULL_NAME": "(4-methoxybenzyl)glycine", + "IUPAC_CONDENSED": "Mob-Gly", + "IUPAC": "2-(((4-methoxyphenyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 195.21799999999996, + "LOGP": 0.8694000000000002, + "TPSA": 58.56, + "POPULARITY": 14.3, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccc(OC)cc1))CC(=O)O", + "INCHIKEY": "QEOHOHDWOLGNLN-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NPh-G", + "FULL_NAME": "N-Phenylglycine", + "IUPAC_CONDENSED": "N-Ph-Gly", + "IUPAC": "2-(phenylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 151.165, + "LOGP": 1.1830999999999998, + "TPSA": 49.33, + "POPULARITY": 23.0, + "PROTECTED": "TRUE", + "SMILES": "N(c1(ccccc1))CC(=O)O", + "INCHIKEY": "NPKSPKHJBVJUKB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ac-Thr", - "FULL_NAME": "N-METHYLCARBONYLTHREONINE", - "IUPAC_CONDENSED": "Ac-Thr", - "IUPAC": "(2S,3R)-3-hydroxy-2-methylcarbonylaminobutanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 161.15699999999998, - "LOGP": -1.0434999999999999, - "TPSA": 86.63000000000001, - "POPULARITY": 23.9, - "PROTECTED": "FALSE", - "SMILES": "O=C(C)N[C@@H]([C@H](O)C)C(=O)O", - "INCHIKEY": "PEDXUVCGOLSNLQ-WUJLRWPWSA-N" + "PQ_SYMBOL": "NPh-Q", + "FULL_NAME": "N~2~-Phenyl-L-glutamine", + "IUPAC_CONDENSED": "Ph-Gln", + "IUPAC": "(2S)-5-amino-2-anilino-5-oxopentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gln", + "MOL_WT": 222.24399999999994, + "LOGP": 0.8171999999999997, + "TPSA": 92.42, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(c1(ccccc1))[C@@H](CCC(=O)N)C(=O)O", + "INCHIKEY": "PMUMUYYQHZMXNQ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "hPro3R-OH-ol", - "FULL_NAME": "(1R)-1-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol", - "IUPAC_CONDENSED": "hPro(3R-OH)-ol", - "IUPAC": "(1R)-1-((2S)-pyrrolidin-2-yl)ethane-1,2-diol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 131.175, - "LOGP": -0.9084000000000003, - "TPSA": 52.489999999999995, - "POPULARITY": 4, - "PROTECTED": "FALSE", - "SMILES": "N1[C@@H](CCC1)[C@@H](O)CO", - "INCHIKEY": "ABWTVUOTCCJBBM-WDSKDSINSA-N" + "PQ_SYMBOL": "NPh24diClEt-G", + "FULL_NAME": "2-[2-(2,4-dichlorophenyl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "Ph(2,4-diCl)Et-Gly", + "IUPAC": "2-((2-(2,4-dichlorophenyl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 248.10899999999998, + "LOGP": 2.2101, + "TPSA": 49.33, + "POPULARITY": 13.1, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccc(Cl)cc1Cl))CC(=O)O", + "INCHIKEY": "WCERMYSQMSKTDS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Trp-ol", - "FULL_NAME": "TRYPTOPHANOL", - "IUPAC_CONDENSED": "Trp-ol", - "IUPAC": "(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 190.246, - "LOGP": 1.03, - "TPSA": 62.04, - "POPULARITY": 11.8, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](CO)Cc2c1ccccc1[nH]c2", - "INCHIKEY": "UDQCRUSSQAXPJY-VIFPVBQESA-N" + "PQ_SYMBOL": "NPh2ClEt-G", + "FULL_NAME": "N-[2-(2-chlorophenyl)ethyl]glycine", + "IUPAC_CONDENSED": "Ph(2-Cl)Et-Gly", + "IUPAC": "2-[2-(2-chlorophenyl)ethylamino]acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 213.66399999999993, + "LOGP": 1.5567000000000002, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccccc1Cl))CC(=O)O", + "INCHIKEY": "FNWVQQVYOIAOOR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Trp6-NNHPh7-OH-al", - "FULL_NAME": "TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL", - "IUPAC_CONDENSED": "Trp(6-NNHPh,7-OH)-al", - "IUPAC": "(2S)-2-amino-3-(7-hydroxy-6-(phenylhydrazinyl)-1H-indol-3-yl)propanal", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 310.357, - "LOGP": 2.3811999999999998, - "TPSA": 103.17000000000002, - "POPULARITY": 5, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C=O)Cc3c2ccc(c(O)c2[nH]c3)NNc1ccccc1", - "INCHIKEY": "PSUOZWHAKZSNOB-LBPRGKRZSA-N" + "PQ_SYMBOL": "NPh2FEt-G", + "FULL_NAME": "2-[2-(2-Fluorophenyl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "Ph(2-F)Et-Gly", + "IUPAC": "2-[2-(2-fluorophenyl)ethylamino]acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 197.20899999999995, + "LOGP": 1.0424, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccccc1F))CC(=O)O", + "INCHIKEY": "PZHYXPAOHPCFDI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Gly_indol2yl", - "FULL_NAME": "(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid", - "IUPAC_CONDENSED": "Gly(indol-2-yl)", - "IUPAC": "(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid", + "PQ_SYMBOL": "NPh2OMe-G", + "FULL_NAME": "2-(2-methoxyanilino)acetic acid", + "IUPAC_CONDENSED": "N-Ph(2-OMe)-Gly", + "IUPAC": "2-((2-methoxyphenyl)amino)acetic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 202.213, - "LOGP": 1.5521, - "TPSA": 79.11, - "POPULARITY": 1.3, - "PROTECTED": "FALSE", - "SMILES": "N/C(=C\\c1c[nH]c2ccccc12)C(=O)O", - "INCHIKEY": "HXAJMKJPBQFASJ-UITAMQMPSA-N" + "MOL_WT": 181.19099999999997, + "LOGP": 1.1916999999999998, + "TPSA": 58.56, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N(c1(ccccc1OC))CC(=O)O", + "INCHIKEY": "DRMOCHGNKTXIBF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Tyr-al", - "FULL_NAME": "TYROSINAL", - "IUPAC_CONDENSED": "Tyr-al", - "IUPAC": "(2S)-2-amino-3-(4-hydroxyphenyl)propanal", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 165.192, - "LOGP": 0.4608999999999996, - "TPSA": 63.32000000000001, - "POPULARITY": 18.7, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C=O)Cc1ccc(cc1)O", - "INCHIKEY": "DXGAIOIQACHYRK-QMMMGPOBSA-N" + "PQ_SYMBOL": "NPh2OMeEt-G", + "FULL_NAME": "2-[2-(2-Methoxyphenyl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "Ph(2-OMe)Et-Gly", + "IUPAC": "2-[2-(2-methoxyphenyl)ethylamino]acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 209.24499999999995, + "LOGP": 0.9118999999999999, + "TPSA": 58.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccccc1OC))CC(=O)O", + "INCHIKEY": "SDESOIFUFLMNHX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Tyr-ol", - "FULL_NAME": "4-[(2S)-2-amino-3-hydroxypropyl]phenol", - "IUPAC_CONDENSED": "Tyr-ol", - "IUPAC": "4-((2S)-2-amino-3-hydroxypropyl)benzen-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 167.208, - "LOGP": 0.2542999999999999, - "TPSA": 66.48, - "POPULARITY": 21.8, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](CO)Cc1ccc(cc1)O", - "INCHIKEY": "DBLDQZASZZMNSL-QMMMGPOBSA-N" + "PQ_SYMBOL": "NPh3ClEt-G", + "FULL_NAME": "N-[2-(3-chlorophenyl)ethyl]glycine", + "IUPAC_CONDENSED": "Ph(3-Cl)Et-Gly", + "IUPAC": "2-[2-(3-chlorophenyl)ethylamino]acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 213.66399999999996, + "LOGP": 1.5567000000000002, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(cccc(Cl)c1))CC(=O)O", + "INCHIKEY": "VZJONLBGBZYTRY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Cyspyrimid-2-yl5-I-al", - "FULL_NAME": "(2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal", - "IUPAC_CONDENSED": "Cys(pyrimid-2-yl(5-I))-al", - "IUPAC": "(2R)-2-amino-3-((5-iodopyrimidin-2-yl)sulfanyl)propanal", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 309.132, - "LOGP": 0.6994999999999996, - "TPSA": 68.87, - "POPULARITY": 0.2, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C=O)CSc1ncc(cn1)I", - "INCHIKEY": "MJAWREUUBHZDOO-ZCFIWIBFSA-N" + "PQ_SYMBOL": "NPh3FEt-G", + "FULL_NAME": "2-[2-(3-Fluorophenyl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "Ph(3-F)Et-Gly", + "IUPAC": "2-[2-(3-fluorophenyl)ethylamino]acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 197.20899999999997, + "LOGP": 1.0424, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(cccc(F)c1))CC(=O)O", + "INCHIKEY": "RLNRGBNIKZLYSN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-D-Val_OH", - "FULL_NAME": "DEAMINOHYDROXYVALINE", - "IUPAC_CONDENSED": "deamino-D-Val(OH)", - "IUPAC": "(2R)-2-hydroxy-3-methylbutanoic acid", + "PQ_SYMBOL": "NPh3OMe-G", + "FULL_NAME": "2-(3-methoxyanilino)acetic acid", + "IUPAC_CONDENSED": "N-Ph(3-OMe)-Gly", + "IUPAC": "2-((3-methoxyphenyl)amino)acetic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 118.13199999999998, - "LOGP": 0.08789999999999998, - "TPSA": 57.53, - "POPULARITY": 22.7, - "PROTECTED": "FALSE", - "SMILES": "CC(C)[C@@H](O)C(=O)O", - "INCHIKEY": "NGEWQZIDQIYUNV-SCSAIBSYSA-N" + "MOL_WT": 181.19099999999997, + "LOGP": 1.1916999999999998, + "TPSA": 58.56, + "POPULARITY": 12.0, + "PROTECTED": "TRUE", + "SMILES": "N(c1(cccc(OC)c1))CC(=O)O", + "INCHIKEY": "SKFZRKRPFROPDR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Val-NH2", - "FULL_NAME": "VALINYLAMINE", - "IUPAC_CONDENSED": "Val-NH2", - "IUPAC": "(2S)-2-amino-3-methylbutanamide", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 116.164, - "LOGP": -0.5450000000000004, - "TPSA": 69.11, - "POPULARITY": 22.3, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](C(C)C)C(N)=O", - "INCHIKEY": "XDEHMKQLKPZERH-BYPYZUCNSA-N" + "PQ_SYMBOL": "NPh3OMeEt-G", + "FULL_NAME": "2-[2-(3-Methoxyphenyl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "Ph(3-OMe)Et-Gly", + "IUPAC": "2-[2-(3-methoxyphenyl)ethylamino]acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 209.24499999999995, + "LOGP": 0.9118999999999999, + "TPSA": 58.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(cccc(OC)c1))CC(=O)O", + "INCHIKEY": "XBAAXBIBYXWEAP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Val-sulfamoyladenosine", - "FULL_NAME": "5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE", - "IUPAC_CONDENSED": "Val-sulfamoyladenosine", - "IUPAC": "9-((2R,3R,4S,5R)-5-(((1S)-1-amino-2-methylpropylcarbonylsulfamoyloxy)methyl)-3,4-dihydroxyoxolan-2-yl)-2,4,7,9-tetraazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amine", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 445.4580000000001, - "LOGP": -2.611399999999998, - "TPSA": 217.8, - "POPULARITY": 4.2, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](C(C)C)C(=O)NS(=O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n2c1ncnc(N)c1nc2", - "INCHIKEY": "TXCZGHBHNXNXMA-CYUGOOACSA-N" + "PQ_SYMBOL": "NPh4ClEt-G", + "FULL_NAME": "2-[2-(4-chlorophenyl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "Ph(4-Cl)Et-Gly", + "IUPAC": "2-((2-(4-chlorophenyl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 213.664, + "LOGP": 1.5567000000000002, + "TPSA": 49.33, + "POPULARITY": 12.4, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccc(Cl)cc1))CC(=O)O", + "INCHIKEY": "VGCRGRLGFZKPIU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Val-ol", - "FULL_NAME": "L-VALINOL", - "IUPAC_CONDENSED": "Val-ol", - "IUPAC": "(2S)-2-amino-3-methylbutan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 103.16499999999999, - "LOGP": -0.0380000000000002, - "TPSA": 46.25, - "POPULARITY": 18.1, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](C(C)C)CO", - "INCHIKEY": "NWYYWIJOWOLJNR-RXMQYKEDSA-N" + "PQ_SYMBOL": "NPh4FEt-G", + "FULL_NAME": "2-[2-(4-Fluorophenyl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "Ph(4-F)Et-Gly", + "IUPAC": "2-[2-(4-fluorophenyl)ethylamino]acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 197.20899999999997, + "LOGP": 1.0424, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccc(F)cc1))CC(=O)O", + "INCHIKEY": "RMAOEWZUWPQTNB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ac-Glu_OPO3H2", - "FULL_NAME": "N-ACETYL-L-GLUTAMYL 5-PHOSPHATE", - "IUPAC_CONDENSED": "Ac-Glu(OPO3H2)", - "IUPAC": "(4S)-5-hydroxy-4-methylcarbonylamino-1,5-dioxopentyl dihydrogen phosphate", + "PQ_SYMBOL": "NPh4OHEt-G", + "FULL_NAME": "2-[2-(4-hydroxyphenyl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "Ph(4-OH)Et-Gly", + "IUPAC": "2-((2-(4-hydroxyphenyl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 195.21799999999996, + "LOGP": 0.6089, + "TPSA": 69.56, + "POPULARITY": 22.1, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccc(O)cc1))CC(=O)O", + "INCHIKEY": "CNIWLQLCALZLEQ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NPh4OMe-G", + "FULL_NAME": "2-(4-methoxyanilino)acetic acid", + "IUPAC_CONDENSED": "N-Ph(4-OMe)-Gly", + "IUPAC": "2-((4-methoxyphenyl)amino)acetic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 269.14599999999996, - "LOGP": -1.0081999999999995, - "TPSA": 150.23, - "POPULARITY": 5.3, - "PROTECTED": "FALSE", - "SMILES": "OP(=O)(O)OC(=O)CC[C@H](NC(=O)C)C(=O)O", - "INCHIKEY": "FCVIHFVSXHOPSW-YFKPBYRVSA-N" + "MOL_WT": 181.19099999999997, + "LOGP": 1.1917, + "TPSA": 58.56, + "POPULARITY": 12.6, + "PROTECTED": "TRUE", + "SMILES": "N(c1(ccc(OC)cc1))CC(=O)O", + "INCHIKEY": "NJVJSULZTHOJGT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-nTyrMe-SH", - "FULL_NAME": "(2R)-amino(4-methoxyphenyl)ethanethioic O-acid", - "IUPAC_CONDENSED": "D-nTyr(Me)-SH", - "IUPAC": "(2R)-2-amino-2-(4-methoxyphenyl)-1-thioxoethan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 197.259, - "LOGP": 1.5804000000000002, - "TPSA": 55.480000000000004, - "POPULARITY": 3.1, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](C(O)=S)c1ccc(cc1)OC", - "INCHIKEY": "INSVIGJTBISSTF-MRVPVSSYSA-N" + "PQ_SYMBOL": "NPh4OMeEt-G", + "FULL_NAME": "2-[2-(4-methoxyphenyl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "Ph(4-OMe)Et-Gly", + "IUPAC": "2-((2-(4-methoxyphenyl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9118999999999999, + "TPSA": 58.56, + "POPULARITY": 14.6, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccc(OC)cc1))CC(=O)O", + "INCHIKEY": "GYOOOIWLBRGIME-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Me-Ala-NH2", - "FULL_NAME": "N^2^-methyl-L-alaninamide", - "IUPAC_CONDENSED": "Me-Ala-NH2", - "IUPAC": "(2S)-2-(methylamino)propanamide", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 102.137, - "LOGP": -0.9204000000000003, - "TPSA": 55.12, - "POPULARITY": 17.4, - "PROTECTED": "FALSE", - "SMILES": "N(C)[C@@H](C)C(N)=O", - "INCHIKEY": "QKNFFJHHPCWXTH-VKHMYHEASA-N" + "PQ_SYMBOL": "NPhEt-G", + "FULL_NAME": "N-(2-phenylethyl)-glycine", + "IUPAC_CONDENSED": "PhEt-Gly", + "IUPAC": "2-((2-phenylethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 179.21899999999994, + "LOGP": 0.9033000000000002, + "TPSA": 49.33, + "POPULARITY": 26.8, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccccc1))CC(=O)O", + "INCHIKEY": "UHNMIDKSDRGICN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Pyr", - "FULL_NAME": "D-Pyroglutamic acid", - "IUPAC_CONDENSED": "D-Pyr", - "IUPAC": "(2R)-5-oxopyrrolidine-2-carboxylic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 129.115, - "LOGP": -0.6504000000000005, - "TPSA": 66.4, - "POPULARITY": 15.2, - "PROTECTED": "FALSE", - "SMILES": "O=C1N[C@H](CC1)C(=O)O", - "INCHIKEY": "ODHCTXKNWHHXJC-GSVOUGTGSA-N" + "PQ_SYMBOL": "NPhOEt-G", + "FULL_NAME": "2-(2-phenoxyethylamino)acetic acid", + "IUPAC_CONDENSED": "PhOEt-Gly", + "IUPAC": "2-((2-phenoxyethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 195.21799999999996, + "LOGP": 0.7396, + "TPSA": 58.56, + "POPULARITY": 12.6, + "PROTECTED": "TRUE", + "SMILES": "N(CCOc1(ccccc1))CC(=O)O", + "INCHIKEY": "XVIGHCOSDJCNCI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala-ol", - "FULL_NAME": "(2S)-2-aminopropan-1-ol", - "IUPAC_CONDENSED": "L-Ala-ol", - "IUPAC": "(2S)-2-aminopropan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 75.11099999999999, - "LOGP": -0.6741000000000001, - "TPSA": 46.25, - "POPULARITY": 14.8, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](C)CO", - "INCHIKEY": "BKMMTJMQCTUHRP-VKHMYHEASA-N" + "PQ_SYMBOL": "NPhPr-G", + "FULL_NAME": "2-(3-phenylpropylamino)acetic acid", + "IUPAC_CONDENSED": "PhPr-Gly", + "IUPAC": "2-((3-phenylpropyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 193.24599999999995, + "LOGP": 1.2934, + "TPSA": 49.33, + "POPULARITY": 20.5, + "PROTECTED": "TRUE", + "SMILES": "N(CCCc1(ccccc1))CC(=O)O", + "INCHIKEY": "HZQYNBVUODRYSW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ser-ol-", - "FULL_NAME": "2-amino-1,3-propanediol", - "IUPAC_CONDENSED": "Ser-ol", - "IUPAC": "2-aminopropane-1,3-diol", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 91.11, - "LOGP": -1.7017, - "TPSA": 66.48, - "POPULARITY": 15, - "PROTECTED": "FALSE", - "SMILES": "NC(CO)CO", - "INCHIKEY": "KJJPLEZQSCZCKE-UHFFFAOYSA-N" + "PQ_SYMBOL": "NPr-G", + "FULL_NAME": "2-(propylamino)acetic acid", + "IUPAC_CONDENSED": "Pr-Gly", + "IUPAC": "2-(propylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 117.14799999999998, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 25.5, + "PROTECTED": "TRUE", + "SMILES": "N(CCC)CC(=O)O", + "INCHIKEY": "BHUGZIJOVAVBOQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Phg-ol", - "FULL_NAME": "(2R)-2-amino-2-phenylethan-1-ol", - "IUPAC_CONDENSED": "D-Phg-ol", - "IUPAC": "(2R)-2-amino-2-phenylethan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 137.182, - "LOGP": 0.6787000000000001, - "TPSA": 46.25, - "POPULARITY": 13, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](CO)c1ccccc1", - "INCHIKEY": "IJXJGQCXFSSHNL-QMMMGPOBSA-N" + "PQ_SYMBOL": "NPr-bAla", + "FULL_NAME": "3-(Propylamino)propanoic acid", + "IUPAC_CONDENSED": "Pr-bAla", + "IUPAC": "3-(propylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 131.175, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 17.6, + "PROTECTED": "TRUE", + "SMILES": "N(CCC)CCC(=O)O", + "INCHIKEY": "IRIOFUVLMGOLFE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "-Gly-ol", - "FULL_NAME": "aminomethanol", - "IUPAC_CONDENSED": "Gly-ol", - "IUPAC": "1-aminomethanol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 47.057, - "LOGP": -1.1051000000000002, - "TPSA": 46.25, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "NCO", - "INCHIKEY": "XMYQHJDBLRZMLW-UHFFFAOYSA-N" + "PQ_SYMBOL": "NPrN3-G", + "FULL_NAME": "N-(azidopropyl)glycine", + "IUPAC_CONDENSED": "PrN3-Gly", + "IUPAC": "2-((3-azidopropyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 158.161, + "LOGP": 0.36100000000000015, + "TPSA": 98.09000000000002, + "POPULARITY": 5.1, + "PROTECTED": "TRUE", + "SMILES": "N(CCCN=[N+]=[N-])CC(=O)O", + "INCHIKEY": "HZOVOMITNORWLQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phg-ol", - "FULL_NAME": "(2S)-2-amino-2-phenylethan-1-ol", - "IUPAC_CONDENSED": "Phg-ol", - "IUPAC": "(2S)-2-amino-2-phenylethan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 137.182, - "LOGP": 0.6787000000000001, - "TPSA": 46.25, - "POPULARITY": 11.7, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](CO)c1ccccc1", - "INCHIKEY": "IJXJGQCXFSSHNL-MRVPVSSYSA-N" + "PQ_SYMBOL": "NPrNH2-G", + "FULL_NAME": "N-(3-aminopropyl)-Glycine", + "IUPAC_CONDENSED": "H2NPr-Gly", + "IUPAC": "2-((3-aminopropyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 132.163, + "LOGP": -0.9905999999999995, + "TPSA": 75.35, + "POPULARITY": 24.1, + "PROTECTED": "TRUE", + "SMILES": "N(CCCN)CC(=O)O", + "INCHIKEY": "DHGYLUFLENKZHH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Lys-ol", - "FULL_NAME": "(2S)-2,6-diaminohexan-1-ol", - "IUPAC_CONDENSED": "Lys-ol", - "IUPAC": "(2S)-2,6-diaminohexan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 132.20700000000002, - "LOGP": -0.5649999999999997, - "TPSA": 72.27, - "POPULARITY": 10.9, - "PROTECTED": "FALSE", - "SMILES": "NCCCC[C@H](N)CO", - "INCHIKEY": "LTGPFZWZZNUIIK-LURJTMIESA-N" + "PQ_SYMBOL": "N_1PhEtS-G", + "FULL_NAME": "(S)-[(1-Phenylethyl)amino]acetic acid", + "IUPAC_CONDENSED": "1-PhEt(S)-Gly", + "IUPAC": "2-(((1S)-1-phenylethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 179.21899999999994, + "LOGP": 1.4218, + "TPSA": 49.33, + "POPULARITY": 22.0, + "PROTECTED": "TRUE", + "SMILES": "N([C@@H](C)c1(ccccc1))CC(=O)O", + "INCHIKEY": "RFEBVEWGRABHPU-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "N_2OH2Mepropyl-G", + "FULL_NAME": "2-[(2-Hydroxy-2-methylpropyl)amino]acetic acid", + "IUPAC_CONDENSED": "2-OH-2-Me-propyl-Gly", + "IUPAC": "2-((2-hydroxy-2-methylpropyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 147.174, + "LOGP": -0.5685000000000007, + "TPSA": 69.56, + "POPULARITY": 11.8, + "PROTECTED": "TRUE", + "SMILES": "N(CC(O)(C)C)CC(=O)O", + "INCHIKEY": "LKBMJLBTAAOAMP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Leu-ol", - "FULL_NAME": "(2S)-2-amino-4-methylpentan-1-ol", - "IUPAC_CONDENSED": "Leu-ol", - "IUPAC": "(2S)-2-amino-4-methylpentan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 117.192, - "LOGP": 0.35209999999999964, - "TPSA": 46.25, - "POPULARITY": 13.3, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](CO)CC(C)C", - "INCHIKEY": "VPSSPAXIFBTOHY-LURJTMIESA-N" + "PQ_SYMBOL": "N_2cyanoethyl-G", + "FULL_NAME": "N-(2-cyanoethyl)glycine", + "IUPAC_CONDENSED": "2-cyanoethyl-Gly", + "IUPAC": "2-((3-nitrilopropyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 128.131, + "LOGP": -0.42572000000000015, + "TPSA": 73.12, + "POPULARITY": 10.4, + "PROTECTED": "TRUE", + "SMILES": "N(CCC#N)CC(=O)O", + "INCHIKEY": "KZUBZCHAWPDYQX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Pro-ol", - "FULL_NAME": "[(2R)-pyrrolidin-2-yl]methanol", - "IUPAC_CONDENSED": "D-Pro-ol", - "IUPAC": "1-((2R)-pyrrolidin-2-yl)methanol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 101.149, - "LOGP": -0.26930000000000004, - "TPSA": 32.26, - "POPULARITY": 10.1, - "PROTECTED": "FALSE", - "SMILES": "N1[C@H](CCC1)CO", - "INCHIKEY": "HVVNJUAVDAZWCB-RXMQYKEDSA-N" + "PQ_SYMBOL": "N_2fluoroethyl-G", + "FULL_NAME": "N-(2-Fluoroethyl)glycine", + "IUPAC_CONDENSED": "2-fluoroethyl-Gly", + "IUPAC": "2-(2-fluoroethylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 121.11099999999998, + "LOGP": -0.36989999999999995, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCF)CC(=O)O", + "INCHIKEY": "XMOFVHLIHKQOLE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Pro-al", - "FULL_NAME": "(2S)-pyrrolidine-2-carbaldehyde", - "IUPAC_CONDENSED": "Pro-al", - "IUPAC": "(2S)-pyrrolidine-2-carbaldehyde", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 99.133, - "LOGP": -0.0627000000000002, - "TPSA": 29.1, - "POPULARITY": 14.2, - "PROTECTED": "FALSE", - "SMILES": "N1[C@@H](CCC1)C=O", - "INCHIKEY": "JIDDDPVQQUHACU-YFKPBYRVSA-N" + "PQ_SYMBOL": "N_2pyrid2ylethyl-G", + "FULL_NAME": "2-(2-pyridin-2-ylethylamino)acetic acid", + "IUPAC_CONDENSED": "2-pyrid-2-ylethyl-Gly", + "IUPAC": "2-((2-(pyridin-2-yl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 180.20699999999997, + "LOGP": 0.29829999999999973, + "TPSA": 62.22, + "POPULARITY": 9.1, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccccn1))CC(=O)O", + "INCHIKEY": "FFZLXFNCLVYLTA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Pro-ol", - "FULL_NAME": "[(2S)-pyrrolidin-2-yl]methanol", - "IUPAC_CONDENSED": "Pro-ol", - "IUPAC": "1-((2S)-pyrrolidin-2-yl)methanol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 101.149, - "LOGP": -0.26930000000000004, - "TPSA": 32.26, - "POPULARITY": 12.7, - "PROTECTED": "FALSE", - "SMILES": "N1[C@@H](CCC1)CO", - "INCHIKEY": "HVVNJUAVDAZWCB-YFKPBYRVSA-N" + "PQ_SYMBOL": "N_2pyrid3ylethyl-G", + "FULL_NAME": "N-(2-pyrid-3-ylethyl)-glycine", + "IUPAC_CONDENSED": "2-pyrid-3-ylethyl-Gly", + "IUPAC": "2-((2-(pyridin-3-yl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 180.20699999999997, + "LOGP": 0.2983000000000002, + "TPSA": 62.22, + "POPULARITY": 7.1, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(cccnc1))CC(=O)O", + "INCHIKEY": "ISMVIXVHPPMXKB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Thr-ol", - "FULL_NAME": "(2S,3S)-2-aminobutane-1,3-diol", - "IUPAC_CONDENSED": "D-Thr-ol", - "IUPAC": "(2S,3S)-2-aminobutane-1,3-diol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 105.13699999999999, - "LOGP": -1.3132, - "TPSA": 66.48, - "POPULARITY": 12.5, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](CO)[C@H](C)O", - "INCHIKEY": "MUVQIIBPDFTEKM-IMJSIDKUSA-N" + "PQ_SYMBOL": "N_2pyrid4ylethyl-G", + "FULL_NAME": "2-(2-Pyridin-4-ylethylamino)acetic acid", + "IUPAC_CONDENSED": "2-pyrid-4-ylethyl-Gly", + "IUPAC": "2-(2-pyridin-4-ylethylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 180.20699999999997, + "LOGP": 0.29829999999999973, + "TPSA": 62.22, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCc1(ccncc1))CC(=O)O", + "INCHIKEY": "OIGWLLGKOVOQRV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Aib-ol", - "FULL_NAME": "2-amino-2-methylpropan-1-ol", - "IUPAC_CONDENSED": "Aib-ol", - "IUPAC": "2-amino-2-methylpropan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 89.13799999999999, - "LOGP": -0.2840000000000002, - "TPSA": 46.25, - "POPULARITY": 13.4, - "PROTECTED": "FALSE", - "SMILES": "NC(C)(C)CO", - "INCHIKEY": "CBTVGIZVANVGBH-UHFFFAOYSA-N" + "PQ_SYMBOL": "N_333trifluoropropyl-G", + "FULL_NAME": "(3,3,3-trifluoropropyl)glycine", + "IUPAC_CONDENSED": "3,3,3-trifluoropropyl-Gly", + "IUPAC": "2-((3,3,3-trifluoropropyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 171.11800000000002, + "LOGP": 0.6130000000000001, + "TPSA": 49.33, + "POPULARITY": 10.6, + "PROTECTED": "TRUE", + "SMILES": "N(CCC(F)(F)F)CC(=O)O", + "INCHIKEY": "KCQRFKWRWFPJPB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe23Abz", - "FULL_NAME": "3-(dimethylamino)benzoic acid", - "IUPAC_CONDENSED": "N(Me2)3Abz", - "IUPAC": "3-(dimethylamino)benzoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 165.19199999999995, - "LOGP": 1.4507999999999999, - "TPSA": 40.540000000000006, - "POPULARITY": 12.2, - "PROTECTED": "FALSE", - "SMILES": "CN(C)c1cc(ccc1)C(=O)O", - "INCHIKEY": "NEGFNJRAUMCZMY-UHFFFAOYSA-N" + "PQ_SYMBOL": "N_3carboxypropyl-G", + "FULL_NAME": "4-((carboxymethyl)amino)butanoic acid", + "IUPAC_CONDENSED": "3-carboxypropyl-Gly", + "IUPAC": "4-((2-hydroxy-2-oxoethyl)amino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 161.15699999999998, + "LOGP": -0.4746000000000002, + "TPSA": 86.63000000000001, + "POPULARITY": 14.9, + "PROTECTED": "TRUE", + "SMILES": "N(CCCC(=O)O)CC(=O)O", + "INCHIKEY": "LORSKKAGSYQQSO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe24Abz", - "FULL_NAME": "4-(dimethylamino)benzoic acid", - "IUPAC_CONDENSED": "N(Me2)4Abz", - "IUPAC": "4-(dimethylamino)benzoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 165.19199999999995, - "LOGP": 1.4507999999999999, - "TPSA": 40.540000000000006, - "POPULARITY": 11.9, - "PROTECTED": "FALSE", - "SMILES": "CN(C)c1ccc(cc1)C(=O)O", - "INCHIKEY": "YDIYEOMDOWUDTJ-UHFFFAOYSA-N" + "PQ_SYMBOL": "N_44diFpiperidinoEt-G", + "FULL_NAME": "2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]acetic acid", + "IUPAC_CONDENSED": "4,4-diF-piperidinoEt-Gly", + "IUPAC": "2-((2-(4,4-difluoropiperidin-1-yl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 222.23499999999996, + "LOGP": 0.3917000000000001, + "TPSA": 52.57000000000001, + "POPULARITY": 3.8, + "PROTECTED": "TRUE", + "SMILES": "N(CCN1(CCC(F)(F)CC1))CC(=O)O", + "INCHIKEY": "WIOYXLKWIWVETI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-D-Ala_OH", - "FULL_NAME": "(2R)-2-hydroxypropanoic acid", - "IUPAC_CONDENSED": "deamino-D-Ala(OH)", - "IUPAC": "(2R)-2-hydroxypropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 90.07799999999999, - "LOGP": -0.5482, - "TPSA": 57.53, - "POPULARITY": 15, - "PROTECTED": "FALSE", - "SMILES": "O[C@H](C)C(=O)O", - "INCHIKEY": "JVTAAEKCZFNVCJ-UWTATZPHSA-N" + "PQ_SYMBOL": "N_4MepiperazinoEt-G", + "FULL_NAME": "2-{[2-(4-Methylpiperazin-1-yl)ethyl]amino}acetic acid", + "IUPAC_CONDENSED": "4-Me-piperazinoEt-Gly", + "IUPAC": "2-((2-(4-methylpiperazin-1-yl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 201.26999999999995, + "LOGP": -1.091999999999998, + "TPSA": 55.81, + "POPULARITY": 9.5, + "PROTECTED": "TRUE", + "SMILES": "N(CCN1(CCN(C)CC1))CC(=O)O", + "INCHIKEY": "BJDUSUPKMWGCJG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-Ala_OH", - "FULL_NAME": "(2S)-2-hydroxypropanoic acid", - "IUPAC_CONDENSED": "deamino-Ala(OH)", - "IUPAC": "(2S)-2-hydroxypropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 90.07799999999999, - "LOGP": -0.5482, - "TPSA": 57.53, - "POPULARITY": 15, - "PROTECTED": "FALSE", - "SMILES": "O[C@@H](C)C(=O)O", - "INCHIKEY": "JVTAAEKCZFNVCJ-REOHCLBHSA-N" + "PQ_SYMBOL": "N_4carboxybutyl-G", + "FULL_NAME": "N-carboxybutyl glycine", + "IUPAC_CONDENSED": "4-carboxybutyl-Gly", + "IUPAC": "5-(carboxymethylamino)pentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 175.18399999999997, + "LOGP": -0.0845000000000003, + "TPSA": 86.63000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCCCC(=O)O)CC(=O)O", + "INCHIKEY": "AQTQFDBJYMMSGQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-Cys", - "FULL_NAME": "Deamino-Cysteine", - "IUPAC_CONDENSED": "deamino-Cys", - "IUPAC": "3-sulfanylpropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 106.14599999999999, - "LOGP": 0.39089999999999997, - "TPSA": 37.3, - "POPULARITY": 14.9, - "PROTECTED": "FALSE", - "SMILES": "SCCC(=O)O", - "INCHIKEY": "DKIDEFUBRARXTE-UHFFFAOYSA-N" + "PQ_SYMBOL": "N_4piperidyl-G", + "FULL_NAME": "N-4-Piperidinyl-Glycine", + "IUPAC_CONDENSED": "4-piperidyl-Gly", + "IUPAC": "2-((piperidin-4-yl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 158.201, + "LOGP": -0.5873999999999997, + "TPSA": 61.36, + "POPULARITY": 11.7, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CCNCC1))CC(=O)O", + "INCHIKEY": "GMYSPKJLZSKGSC-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-hPhe", - "FULL_NAME": "4-phenylbutanoic acid", - "IUPAC_CONDENSED": "deamino-hPhe", - "IUPAC": "4-phenylbutanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 164.20399999999998, - "LOGP": 2.0939, - "TPSA": 37.3, - "POPULARITY": 14.5, - "PROTECTED": "FALSE", - "SMILES": "c1ccc(cc1)CCCC(=O)O", - "INCHIKEY": "OBKXEAXTFZPCHS-UHFFFAOYSA-N" + "PQ_SYMBOL": "N_5carboxypentyl-G", + "FULL_NAME": "6-((carboxymethyl)amino)hexanoic acid", + "IUPAC_CONDENSED": "5-carboxypentyl-Gly", + "IUPAC": "6-((2-hydroxy-2-oxoethyl)amino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 189.21099999999998, + "LOGP": 0.30559999999999954, + "TPSA": 86.63000000000001, + "POPULARITY": 13.4, + "PROTECTED": "TRUE", + "SMILES": "N(CCCCCC(=O)O)CC(=O)O", + "INCHIKEY": "TUOBABBAWKYTHA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-D-Phe_OH", - "FULL_NAME": "(2R)-2-hydroxy-3-phenylpropanoic acid", - "IUPAC_CONDENSED": "deamino-D-Phe(OH)", - "IUPAC": "(2R)-2-hydroxy-3-phenylpropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 166.17599999999996, - "LOGP": 0.6745999999999999, - "TPSA": 57.53, - "POPULARITY": 12.5, - "PROTECTED": "FALSE", - "SMILES": "c1ccc(cc1)C[C@@H](O)C(=O)O", - "INCHIKEY": "VOXXWSYKYCBWHO-MRVPVSSYSA-N" + "PQ_SYMBOL": "Nallyl-A", + "FULL_NAME": "N-(2-propenyl)alanine", + "IUPAC_CONDENSED": "allyl-Ala", + "IUPAC": "(2S)-2-((prop-2-en-1-yl)amino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 129.159, + "LOGP": 0.2350999999999998, + "TPSA": 49.33, + "POPULARITY": 17.8, + "PROTECTED": "TRUE", + "SMILES": "N(CC=C)[C@@H](C)C(=O)O", + "INCHIKEY": "ASVUOKGTAIPUBY-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "deamino-Phg_35diMe", - "FULL_NAME": "2-(3,5-dimethylphenyl)acetic acid", - "IUPAC_CONDENSED": "deamino-Phg(3,5-diMe)", - "IUPAC": "2-(3,5-dimethylphenyl)acetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 164.20399999999998, - "LOGP": 1.93054, - "TPSA": 37.3, - "POPULARITY": 8.7, - "PROTECTED": "FALSE", - "SMILES": "c1c(C)cc(cc1C)CC(=O)O", - "INCHIKEY": "HDNBKTWQBJJYPD-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nallyl-F", + "FULL_NAME": "allyl-L-phenylalanine", + "IUPAC_CONDENSED": "allyl-Phe", + "IUPAC": "(2S)-3-phenyl-2-((prop-2-en-1-yl)amino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.257, + "LOGP": 1.4579, + "TPSA": 49.33, + "POPULARITY": 9.4, + "PROTECTED": "TRUE", + "SMILES": "N(CC=C)[C@@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "HSASCPKHTQHHLP-NSHDSACASA-N" }, { - "PQ_SYMBOL": "deamino-Gly_CN", - "FULL_NAME": "2-cyanoacetic acid", - "IUPAC_CONDENSED": "deamino-Gly(CN)", - "IUPAC": "2-cyanoacetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 85.06199999999998, - "LOGP": -0.015320000000000056, - "TPSA": 61.09, - "POPULARITY": 11.5, - "PROTECTED": "FALSE", - "SMILES": "N#CCC(=O)O", - "INCHIKEY": "MLIREBYILWEBDM-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nallyl-G", + "FULL_NAME": "2-(prop-2-enylamino)acetic acid", + "IUPAC_CONDENSED": "allyl-Gly", + "IUPAC": "2-((prop-2-en-1-yl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 115.13199999999999, + "LOGP": -0.15340000000000026, + "TPSA": 49.33, + "POPULARITY": 23.5, + "PROTECTED": "TRUE", + "SMILES": "N(CC=C)CC(=O)O", + "INCHIKEY": "YVWGGGZYGSZDKW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-Gly_cPent", - "FULL_NAME": "2-cyclopentylacetic acid", - "IUPAC_CONDENSED": "deamino-Gly(cPent)", - "IUPAC": "2-cyclopentylacetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 128.171, - "LOGP": 1.6513, - "TPSA": 37.3, - "POPULARITY": 12.3, - "PROTECTED": "FALSE", - "SMILES": "C1CC(CC1)CC(=O)O", - "INCHIKEY": "YVHAIVPPUIZFBA-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nar", + "FULL_NAME": "L-Norarginine", + "IUPAC_CONDENSED": "Nar", + "IUPAC": "(2S)-2-amino-4-(((amino)(imino)methyl)amino)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 160.177, + "LOGP": -1.7285299999999992, + "TPSA": 125.22000000000001, + "POPULARITY": 24.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCNC(=N)N)C(=O)O", + "INCHIKEY": "IFPQOXNWLSRZKX-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "deamino-Gly_OH", - "FULL_NAME": "2-hydroxyacetic acid", - "IUPAC_CONDENSED": "deamino-Gly(OH)", - "IUPAC": "2-hydroxyacetic acid", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 76.051, - "LOGP": -0.9367000000000001, - "TPSA": 57.53, - "POPULARITY": 14.9, - "PROTECTED": "FALSE", - "SMILES": "O=C(O)CO", - "INCHIKEY": "AEMRFAOFKBGASW-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nbut2ynyl-G", + "FULL_NAME": "2-(but-2-ynylamino)acetic acid", + "IUPAC_CONDENSED": "but-2-ynyl-Gly", + "IUPAC": "2-((but-2-yn-1-yl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 127.14299999999997, + "LOGP": -0.3160999999999999, + "TPSA": 49.33, + "POPULARITY": 8.4, + "PROTECTED": "TRUE", + "SMILES": "N(CC#CC)CC(=O)O", + "INCHIKEY": "LPWAPYNAXSFRFK-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-Gly_tBu", - "FULL_NAME": "3,3-dimethylbutanoic acid", - "IUPAC_CONDENSED": "deamino-Gly(tBu)", - "IUPAC": "3,3-dimethylbutanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 116.15999999999998, - "LOGP": 1.5072, - "TPSA": 37.3, - "POPULARITY": 15, - "PROTECTED": "FALSE", - "SMILES": "CC(C)(C)CC(=O)O", - "INCHIKEY": "MLMQPDHYNJCQAO-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nbut3enyl-A", + "FULL_NAME": "but-3-en-1-yl-L-alanine", + "IUPAC_CONDENSED": "but-3-enyl-Ala", + "IUPAC": "(2S)-2-((but-3-en-1-yl)amino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.6252000000000002, + "TPSA": 49.33, + "POPULARITY": 12.5, + "PROTECTED": "TRUE", + "SMILES": "N(CCC=C)[C@@H](C)C(=O)O", + "INCHIKEY": "BIBPZLSHNULEDH-LURJTMIESA-N" }, { - "PQ_SYMBOL": "deamino-Gly_thien2yl", - "FULL_NAME": "2-(thiophen-2-yl)acetic acid", - "IUPAC_CONDENSED": "deamino-Gly(thien-2-yl)", - "IUPAC": "2-(thiophen-2-yl)acetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 142.17899999999997, - "LOGP": 1.3752, - "TPSA": 37.3, - "POPULARITY": 10.3, - "PROTECTED": "FALSE", - "SMILES": "c1sc(cc1)CC(=O)O", - "INCHIKEY": "SMJRBWINMFUUDS-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nbut3enyl-F", + "FULL_NAME": "N-but-3-en-1-yl-L-phenylalanine", + "IUPAC_CONDENSED": "but-3-enyl-Phe", + "IUPAC": "(2S)-2-(but-3-enylamino)-3-phenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 219.28400000000002, + "LOGP": 1.848, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCC=C)[C@@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "KWRJTUBRPDGNEX-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "deamino-Phg_4Cl", - "FULL_NAME": "2-(4-chlorophenyl)acetic acid", - "IUPAC_CONDENSED": "deamino-Phg(4-Cl)", - "IUPAC": "2-(4-chlorophenyl)acetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 170.59499999999997, - "LOGP": 1.9670999999999996, - "TPSA": 37.3, - "POPULARITY": 10.4, - "PROTECTED": "FALSE", - "SMILES": "Clc1ccc(cc1)CC(=O)O", - "INCHIKEY": "CDPKJZJVTHSESZ-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nbut3enyl-G", + "FULL_NAME": "2-(but-3-enylamino)acetic acid", + "IUPAC_CONDENSED": "but-3-enyl-Gly", + "IUPAC": "2-((but-3-en-1-yl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 129.15900000000002, + "LOGP": 0.23670000000000008, + "TPSA": 49.33, + "POPULARITY": 16.4, + "PROTECTED": "TRUE", + "SMILES": "N(CCC=C)CC(=O)O", + "INCHIKEY": "WVFFPDNNNZJDQR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-Leu", - "FULL_NAME": "Deamino-Leucine", - "IUPAC_CONDENSED": "deamino-Leu", - "IUPAC": "4-methylpentanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 116.15999999999998, - "LOGP": 1.5072, - "TPSA": 37.3, - "POPULARITY": 14.6, - "PROTECTED": "FALSE", - "SMILES": "CC(C)CCC(=O)O", - "INCHIKEY": "FGKJLKRYENPLQH-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nbut3enyl-L", + "FULL_NAME": "but-3-en-1-yl-L-leucine", + "IUPAC_CONDENSED": "but-3-enyl-Leu", + "IUPAC": "(2S)-2-((but-3-en-1-yl)amino)-4-methylpentanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 185.267, + "LOGP": 1.6514000000000002, + "TPSA": 49.33, + "POPULARITY": 7.9, + "PROTECTED": "TRUE", + "SMILES": "N(CCC=C)[C@@H](CC(C)C)C(=O)O", + "INCHIKEY": "XRNXJJCFVVIGFC-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "deamino-Leu_OH", - "FULL_NAME": "(2S)-2-hydroxy-4-methylpentanoic acid", - "IUPAC_CONDENSED": "deamino-Leu(OH)", - "IUPAC": "(2S)-2-hydroxy-4-methylpentanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 132.159, - "LOGP": 0.478, - "TPSA": 57.53, - "POPULARITY": 11, - "PROTECTED": "FALSE", - "SMILES": "CC(C)C[C@H](O)C(=O)O", - "INCHIKEY": "LVRFTAZAXQPQHI-YFKPBYRVSA-N" + "PQ_SYMBOL": "Nbut3ynyl-G", + "FULL_NAME": "2-[(But-3-yn-1-yl)amino]acetic acid", + "IUPAC_CONDENSED": "but-3-ynyl-Gly", + "IUPAC": "2-(but-3-ynylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 127.14299999999997, + "LOGP": -0.3160999999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCC#C)CC(=O)O", + "INCHIKEY": "AQBFRNRQXVNMPX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-Val_OH", - "FULL_NAME": "(2S)-2-hydroxy-3-methylbutanoic acid", - "IUPAC_CONDENSED": "deamino-Val(OH)", - "IUPAC": "(2S)-2-hydroxy-3-methylbutanoic acid", + "PQ_SYMBOL": "NcBu-G", + "FULL_NAME": "2-Cyclobutaneglycine", + "IUPAC_CONDENSED": "N-cBu-Gly", + "IUPAC": "2-(cyclobutylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 129.15900000000002, + "LOGP": 0.2131, + "TPSA": 49.33, + "POPULARITY": 8.6, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CCC1))CC(=O)O", + "INCHIKEY": "KQLGGQARRCMYGD-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "NcHept-G", + "FULL_NAME": "N-cycloheptylglycine", + "IUPAC_CONDENSED": "N-cHept-Gly", + "IUPAC": "2-(cycloheptylamino)acetic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 118.13199999999998, - "LOGP": 0.08789999999999998, - "TPSA": 57.53, - "POPULARITY": 12.2, + "MOL_WT": 171.24, + "LOGP": 1.3834, + "TPSA": 49.33, + "POPULARITY": 6.8, "PROTECTED": "FALSE", - "SMILES": "CC(C)[C@H](O)C(=O)O", - "INCHIKEY": "NGEWQZIDQIYUNV-BYPYZUCNSA-N" + "SMILES": "N(C1(CCCCCC1))CC(=O)O", + "INCHIKEY": "NPLBBQAAYSJEMO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "-Bn", - "FULL_NAME": "C-Terminal toluene", - "IUPAC_CONDENSED": "Bn", - "IUPAC": "methylbenzene", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 92.14099999999999, - "LOGP": 1.99502, - "TPSA": 0, - "POPULARITY": 15, - "PROTECTED": "FALSE", - "SMILES": "Cc1ccccc1", - "INCHIKEY": "YXFVVABEGXRONW-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcHex-A", + "FULL_NAME": "(2S)-2-(cyclohexylamino)propanoic acid", + "IUPAC_CONDENSED": "cHex-Ala", + "IUPAC": "(2S)-2-(cyclohexylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 171.24, + "LOGP": 1.3818, + "TPSA": 49.33, + "POPULARITY": 15.5, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CCCCC1))[C@@H](C)C(=O)O", + "INCHIKEY": "BVAUMRCGVHUWOZ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "-Et", - "FULL_NAME": "C-Terminal ethyl", - "IUPAC_CONDENSED": "Et", - "IUPAC": "ethane", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 30.07, - "LOGP": 1.0262, - "TPSA": 0, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "CC", - "INCHIKEY": "OTMSDBZUPAUEDD-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcHex-G", + "FULL_NAME": "2-(cyclohexylamino)acetic acid", + "IUPAC_CONDENSED": "N-cHex-Gly", + "IUPAC": "2-(cyclohexylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 157.21300000000002, + "LOGP": 0.9932999999999998, + "TPSA": 49.33, + "POPULARITY": 20.2, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CCCCC1))CC(=O)O", + "INCHIKEY": "OQMYZVWIXPPDDE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "-Me", - "FULL_NAME": "C-Terminal methyl", - "IUPAC_CONDENSED": "Me", - "IUPAC": "methane", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 16.043, - "LOGP": 0.6361, - "TPSA": 0, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "C", - "INCHIKEY": "VNWKTOKETHGBQD-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcHex4NH2-G", + "FULL_NAME": "4-Aminocyclohexylglycine", + "IUPAC_CONDENSED": "cHex(4-NH2)-Gly", + "IUPAC": "2-((4-aminocyclohexyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 172.228, + "LOGP": -0.06950000000000017, + "TPSA": 75.35, + "POPULARITY": 8.0, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CCC(N)CC1))CC(=O)O", + "INCHIKEY": "SNQBKCVWLYISGN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "-OBn", - "FULL_NAME": "C-Terminal phenylmethanol", - "IUPAC_CONDENSED": "OBn", - "IUPAC": "1-phenylmethanol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 108.13999999999997, - "LOGP": 1.1789, - "TPSA": 20.23, - "POPULARITY": 14.8, - "PROTECTED": "FALSE", - "SMILES": "OCc1ccccc1", - "INCHIKEY": "WVDDGKGOMKODPV-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcHexCH2-G", + "FULL_NAME": "2-(cyclohexylmethylamino)acetic acid", + "IUPAC_CONDENSED": "cHexCH2-Gly", + "IUPAC": "2-(cyclohexylmethylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 171.24, + "LOGP": 1.2409000000000001, + "TPSA": 49.33, + "POPULARITY": 18.5, + "PROTECTED": "TRUE", + "SMILES": "N(CC1(CCCCC1))CC(=O)O", + "INCHIKEY": "XQMXBAOAYVXFPQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "-OMe", - "FULL_NAME": "C-Terminal methanol", - "IUPAC_CONDENSED": "OMe", - "IUPAC": "methanol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 32.042, - "LOGP": -0.3915, - "TPSA": 20.23, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "CO", - "INCHIKEY": "OKKJLVBELUTLKV-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcHexEt-G", + "FULL_NAME": "2-(2-cyclohexylethylamino)acetic acid", + "IUPAC_CONDENSED": "cHexEt-Gly", + "IUPAC": "2-((2-cyclohexylethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 185.267, + "LOGP": 1.631, + "TPSA": 49.33, + "POPULARITY": 16.1, + "PROTECTED": "TRUE", + "SMILES": "N(CCC1(CCCCC1))CC(=O)O", + "INCHIKEY": "OXOSGTIYWYTEKT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Bn-", - "FULL_NAME": "N-Terminal toluene", - "IUPAC_CONDENSED": "Bn-", - "IUPAC": "1-phenylmethanol", + "PQ_SYMBOL": "NcOct-G", + "FULL_NAME": "N-cyclooctylglycine", + "IUPAC_CONDENSED": "N-cOct-Gly", + "IUPAC": "2-(cyclooctylamino)acetic acid", "TYPE": "N-term cap", "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 108.13999999999997, - "LOGP": 1.1788999999999998, - "TPSA": 20.23, - "POPULARITY": 15, + "MOL_WT": 185.267, + "LOGP": 1.7735, + "TPSA": 49.33, + "POPULARITY": 6.7, "PROTECTED": "FALSE", - "SMILES": "c1ccc(cc1)CO", - "INCHIKEY": "WVDDGKGOMKODPV-UHFFFAOYSA-N" + "SMILES": "N(C1(CCCCCCC1))CC(=O)O", + "INCHIKEY": "PNKNDNFLQNMQJL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Cbz", - "FULL_NAME": "Carboxybenzyl", - "IUPAC_CONDENSED": "Cbz", - "IUPAC": "benzyl hydrogen carbonate", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 152.14899999999997, - "LOGP": 1.8812000000000002, - "TPSA": 46.53, - "POPULARITY": 13.4, - "PROTECTED": "FALSE", - "SMILES": "c1ccc(cc1)COC(=O)O", - "INCHIKEY": "NJAPCAIWQRPQPY-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcPent-G", + "FULL_NAME": "2-(Cyclopentylamino)acetic acid", + "IUPAC_CONDENSED": "N-cPent-Gly", + "IUPAC": "2-(cyclopentylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 143.186, + "LOGP": 0.6032, + "TPSA": 49.33, + "POPULARITY": 16.7, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CCCC1))CC(=O)O", + "INCHIKEY": "LRHRHAWNXCGABU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-Chg", - "FULL_NAME": "2-cyclohexylacetic acid", - "IUPAC_CONDENSED": "deamino-Chg", - "IUPAC": "2-cyclohexylacetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 142.198, - "LOGP": 2.0414, - "TPSA": 37.3, - "POPULARITY": 15, - "PROTECTED": "FALSE", - "SMILES": "C1CCC(CC1)CC(=O)O", - "INCHIKEY": "LJOODBDWMQKMFB-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcPentCH2-G", + "FULL_NAME": "2-(Cyclopentylmethylamino)acetic acid", + "IUPAC_CONDENSED": "cPentCH2-Gly", + "IUPAC": "2-(cyclopentylmethylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 157.21300000000002, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CC1(CCCC1))CC(=O)O", + "INCHIKEY": "OVRNCLDRYPWWDW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-Dip", - "FULL_NAME": "3,3-diphenylpropanoic acid", - "IUPAC_CONDENSED": "deamino-Dip", - "IUPAC": "3,3-diphenylpropanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 226.27499999999995, - "LOGP": 3.2932000000000015, - "TPSA": 37.3, - "POPULARITY": 10.3, - "PROTECTED": "FALSE", - "SMILES": "c2ccc(cc2)C(c1(ccccc1))CC(=O)O", - "INCHIKEY": "BZQGAPWJKAYCHR-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcPr-A", + "FULL_NAME": "Dl-cyclopropylalanine", + "IUPAC_CONDENSED": "cPr-Ala", + "IUPAC": "(2S)-2-(cyclopropylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Ala", + "MOL_WT": 129.159, + "LOGP": 0.21149999999999974, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CC1))[C@@H](C)C(=O)O", + "INCHIKEY": "DOGKAHAEQCHFHI-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "deamino-Ncy", - "FULL_NAME": "2-sulfanylacetic acid", - "IUPAC_CONDENSED": "deamino-Ncy", - "IUPAC": "2-sulfanylacetic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", + "PQ_SYMBOL": "NcPr-Ac4c", + "FULL_NAME": "1-(Cyclopropylamino)cyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "cPr-Ac4c", + "IUPAC": "1-(cyclopropylamino)cyclobutane-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 92.11899999999999, - "LOGP": 0.0007999999999999674, - "TPSA": 37.3, - "POPULARITY": 12.9, - "PROTECTED": "FALSE", - "SMILES": "SCC(=O)O", - "INCHIKEY": "CWERGRDVMFNCDR-UHFFFAOYSA-N" + "MOL_WT": 155.197, + "LOGP": 0.7457, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CC1))C2(CCC2)C(=O)O", + "INCHIKEY": "JMMZRRDWPNYJSP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Et-", - "FULL_NAME": "N-Terminal ethyl", - "IUPAC_CONDENSED": "Et-", - "IUPAC": "ethanol", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 46.069, - "LOGP": -0.0014000000000000123, - "TPSA": 20.23, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "CCO", - "INCHIKEY": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcPr-G", + "FULL_NAME": "2-(cyclopropylamino)acetic acid", + "IUPAC_CONDENSED": "N-cPr-Gly", + "IUPAC": "2-(cyclopropylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 115.13199999999999, + "LOGP": -0.17700000000000032, + "TPSA": 49.33, + "POPULARITY": 15.5, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CC1))CC(=O)O", + "INCHIKEY": "DXQCCQKRNWMECV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "deamino-Nva_OH", - "FULL_NAME": "2-Hydroxypentanoic acid", - "IUPAC_CONDENSED": "deamino-Nva(OH)", - "IUPAC": "(2S)-2-hydroxypentanoic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 118.13199999999998, - "LOGP": 0.23199999999999998, - "TPSA": 57.53, - "POPULARITY": 14.6, - "PROTECTED": "FALSE", - "SMILES": "CCC[C@H](O)C(=O)O", - "INCHIKEY": "JRHWHSJDIILJAT-BYPYZUCNSA-N" + "PQ_SYMBOL": "NcPr-bAla", + "FULL_NAME": "3-(Cyclopropylamino)propionic Acid", + "IUPAC_CONDENSED": "cPr-bAla", + "IUPAC": "3-(cyclopropylamino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 129.15900000000002, + "LOGP": 0.2131, + "TPSA": 49.33, + "POPULARITY": 8.6, + "PROTECTED": "TRUE", + "SMILES": "N(C1(CC1))CCC(=O)O", + "INCHIKEY": "KAGNQZHEDUAMKC-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Me-", - "FULL_NAME": "N-Terminal methyl", - "IUPAC_CONDENSED": "Me-", - "IUPAC": "methanol", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 32.042, - "LOGP": -0.3915, - "TPSA": 20.23, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "CO", - "INCHIKEY": "OKKJLVBELUTLKV-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcPrCH2-G", + "FULL_NAME": "N-CYCLOPROPYLMETHYL GLYCINE", + "IUPAC_CONDENSED": "cPrCH2-Gly", + "IUPAC": "2-(cyclopropylmethylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 129.15900000000002, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 18.7, + "PROTECTED": "TRUE", + "SMILES": "N(CC1(CC1))CC(=O)O", + "INCHIKEY": "JOWMUWBEMDOCKB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "MsO", - "FULL_NAME": "Mesylate", - "IUPAC_CONDENSED": "MsO", - "IUPAC": "methanesulfonic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 96.10699999999999, - "LOGP": -0.49599999999999983, - "TPSA": 54.370000000000005, - "POPULARITY": 12.9, - "PROTECTED": "FALSE", - "SMILES": "O=S(=O)(C)O", - "INCHIKEY": "AFVFQIVMOAPDHO-UHFFFAOYSA-N" + "PQ_SYMBOL": "NcPrEt-G", + "FULL_NAME": "2-(2-Cyclopropylethylamino)acetic acid", + "IUPAC_CONDENSED": "cPrEt-Gly", + "IUPAC": "2-(2-cyclopropylethylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCC1(CC1))CC(=O)O", + "INCHIKEY": "JEBKWULWMGXQIF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NHBn-", - "FULL_NAME": "N-Terminal 1-phenylmethanamine", - "IUPAC_CONDENSED": "NHBn", - "IUPAC": "N-hydroxy-1-phenylmethanamine", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 123.15499999999996, - "LOGP": 1.1654000000000002, - "TPSA": 32.26, - "POPULARITY": 14.8, - "PROTECTED": "FALSE", - "SMILES": "ONCc1ccccc1", - "INCHIKEY": "LVCDXCQFSONNDO-UHFFFAOYSA-N" + "PQ_SYMBOL": "Ndimethylphosphorylmethyl-G", + "FULL_NAME": "2-(((Dimethylphosphoryl)methyl)amino)acetic acid", + "IUPAC_CONDENSED": "dimethylphosphorylmethyl-Gly", + "IUPAC": "2-(((dimethyloxophosphanyl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 165.129, + "LOGP": 0.24079999999999963, + "TPSA": 66.4, + "POPULARITY": 3.1, + "PROTECTED": "TRUE", + "SMILES": "N(CP(=O)(C)C)CC(=O)O", + "INCHIKEY": "NCOLKTBILLIIOZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "OBn-", - "FULL_NAME": "N-Terminal phenylmethanol", - "IUPAC_CONDENSED": "OBn-", - "IUPAC": "(hydroperoxymethyl)benzene", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 124.13899999999997, - "LOGP": 1.6762, - "TPSA": 29.46, + "PQ_SYMBOL": "Nfurfuryl-G", + "FULL_NAME": "2-(furan-2-ylmethylamino)acetic acid", + "IUPAC_CONDENSED": "furfuryl-Gly", + "IUPAC": "2-(((furan-2-yl)methyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 155.153, + "LOGP": 0.45380000000000015, + "TPSA": 62.47, + "POPULARITY": 14.4, + "PROTECTED": "TRUE", + "SMILES": "N(Cc1(ccco1))CC(=O)O", + "INCHIKEY": "NDTZKVFBYRLVQG-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Nhex5enyl-G", + "FULL_NAME": "2-(hex-5-enylamino)acetic acid", + "IUPAC_CONDENSED": "hex-5-enyl-Gly", + "IUPAC": "2-((hex-5-en-1-yl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 157.213, + "LOGP": 1.0169, + "TPSA": 49.33, "POPULARITY": 14.8, - "PROTECTED": "FALSE", - "SMILES": "c1ccc(cc1)COO", - "INCHIKEY": "YVJRCWCFDJYONJ-UHFFFAOYSA-N" + "PROTECTED": "TRUE", + "SMILES": "N(CCCCC=C)CC(=O)O", + "INCHIKEY": "YVSCSYWGMMOROT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "OEt", - "FULL_NAME": "Ethanol", - "IUPAC_CONDENSED": "OEt", - "IUPAC": "ethanol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 46.069, - "LOGP": -0.0014000000000000123, - "TPSA": 20.23, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "CCO", - "INCHIKEY": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nhexyl-G", + "FULL_NAME": "2-(hexylamino)acetic acid", + "IUPAC_CONDENSED": "hexyl-Gly", + "IUPAC": "2-(hexylamino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 159.229, + "LOGP": 1.2409000000000001, + "TPSA": 49.33, + "POPULARITY": 20.6, + "PROTECTED": "TRUE", + "SMILES": "N(CCCCCC)CC(=O)O", + "INCHIKEY": "DAQPDSNNUNDKNX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "OMe-", - "FULL_NAME": "N-Terminal methanol", - "IUPAC_CONDENSED": "OMe-", - "IUPAC": "hydroperoxymethane", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - "MOL_WT": 48.041000000000004, - "LOGP": 0.10580000000000006, - "TPSA": 29.46, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "COO", - "INCHIKEY": "MEUKEBNAABNAEX-UHFFFAOYSA-N" + "PQ_SYMBOL": "NhexylN3-G", + "FULL_NAME": "hexylN3-Gly", + "IUPAC_CONDENSED": "hexylN3-Gly", + "IUPAC": "2-((6-azidohexyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 200.242, + "LOGP": 1.5312999999999999, + "TPSA": 98.09000000000002, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N(CCCCCCN=[N+]=[N-])CC(=O)O", + "INCHIKEY": "QBWKPVMTGSSFIR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "OtBu", - "FULL_NAME": "O-tert-Butyl", - "IUPAC_CONDENSED": "OtBu", - "IUPAC": "2-methylpropan-2-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 74.12299999999999, - "LOGP": 0.7771999999999999, - "TPSA": 20.23, - "POPULARITY": 15, - "PROTECTED": "FALSE", - "SMILES": "CC(C)(C)O", - "INCHIKEY": "DKGAVHZHDRPRBM-UHFFFAOYSA-N" + "PQ_SYMBOL": "NiBu-G", + "FULL_NAME": "N-isobutylglycine", + "IUPAC_CONDENSED": "iBu-Gly", + "IUPAC": "2-((2-methylpropyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": 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+ "SMILES": "N(C(C)C)CC(=O)O", + "INCHIKEY": "HEPOIJKOXBKKNJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ph", - "FULL_NAME": "Phenyl", - "IUPAC_CONDENSED": "Ph", - "IUPAC": "benzene", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 78.11399999999999, - "LOGP": 1.6866, - "TPSA": 0, - "POPULARITY": 15, - "PROTECTED": "FALSE", - "SMILES": "c1ccccc1", - "INCHIKEY": "UHOVQNZJYSORNB-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nip", + "FULL_NAME": "(R)-Nipecotic acid", + "IUPAC_CONDENSED": "Nip", + "IUPAC": "(3R)-piperidine-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 15.1, + "PROTECTED": "TRUE", + "SMILES": "N1C[C@@H](CCC1)C(=O)O", + "INCHIKEY": "XJLSEXAGTJCILF-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Tos", - "FULL_NAME": "Tosyl", - "IUPAC_CONDENSED": "Tos", - "IUPAC": "4-methylbenzene-1-sulfonic acid", - "TYPE": "N-term cap", - "CLASS": "n_cap", - "ANALOG": "X", - 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"FALSE", - "SMILES": "COc1ccc(cc1)CC(=O)O", - "INCHIKEY": "NRPFNQUDKRYCNX-UHFFFAOYSA-N" + "PQ_SYMBOL": "Nip_3F", + "FULL_NAME": "3-Fluoropiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "Nip(3-F)", + "IUPAC": "3-fluoropiperidine-3-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 147.149, + "LOGP": 0.1627, + "TPSA": 49.33, + "POPULARITY": 5.9, + "PROTECTED": "TRUE", + "SMILES": "N1CC(F)(CCC1)C(=O)O", + "INCHIKEY": "KSIRIZKXXISPRE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Ala-ol", - "FULL_NAME": "(2R)-2-aminopropan-1-ol", - "IUPAC_CONDENSED": "D-Ala-ol", - "IUPAC": "(2R)-2-aminopropan-1-ol", - "TYPE": "C-term cap", - "CLASS": "c_cap", - "ANALOG": "X", - "MOL_WT": 75.11099999999999, - "LOGP": -0.6741000000000001, - "TPSA": 46.25, - "POPULARITY": 15, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C)CO", - "INCHIKEY": "BKMMTJMQCTUHRP-GSVOUGTGSA-N" + "PQ_SYMBOL": "Nip_3Me", + "FULL_NAME": "3-Methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": 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"QNAYBMKLOCPYGJ-REOHCLBHSA-N" + "SMILES": "N1CC(O)(CCC1)C(=O)O", + "INCHIKEY": "PEGNTNPGJKQIGM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "C", - "FULL_NAME": "L-Cysteine", - "IUPAC_CONDENSED": "Cys", - "IUPAC": "(2R)-2-amino-3-sulfanylpropanoic acid", + "PQ_SYMBOL": "Nip_3RBn", + "FULL_NAME": "(3R)-3-benzylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "Nip(3R-Bn)", + "IUPAC": "(3R)-3-benzylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 121.16099999999997, - "LOGP": -0.6719000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 95.6, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 219.28400000000002, + "LOGP": 1.6835, + "TPSA": 49.33, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CS)C(=O)O", - "INCHIKEY": "XUJNEKJLAYXESH-REOHCLBHSA-N" + "SMILES": "N1C[C@@](CCC1)(Cc2(ccccc2))C(=O)O", + "INCHIKEY": "VUABMCZPLLTLBX-CYBMUJFWSA-N" }, { - "PQ_SYMBOL": "D", - "FULL_NAME": "L-Aspartic acid", - "IUPAC_CONDENSED": "Asp", - "IUPAC": "(2S)-2-aminobutanedioic acid", + "PQ_SYMBOL": "Nip_3RMe", + "FULL_NAME": "(R)-3-Methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "Nip(3R-Me)", + "IUPAC": "(3R)-3-methylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 133.10299999999998, - "LOGP": -1.127, - "TPSA": 100.62000000000002, - "POPULARITY": 94.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 10.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)O)C(=O)O", - "INCHIKEY": "CKLJMWTZIZZHCS-REOHCLBHSA-N" + "SMILES": "N1C[C@@](C)(CCC1)C(=O)O", + "INCHIKEY": "DEMOKNSWMVAJPZ-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "E", - "FULL_NAME": "L-Glutamic acid", - "IUPAC_CONDENSED": "Glu", - "IUPAC": "(2S)-2-aminopentanedioic acid", + "PQ_SYMBOL": "Nip_3SBn", + "FULL_NAME": "(3S)-3-benzylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "Nip(3S-Bn)", + "IUPAC": "(3S)-3-benzylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 147.13, - "LOGP": -0.7368999999999997, - "TPSA": 100.62000000000002, - "POPULARITY": 94.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 219.28400000000002, + "LOGP": 1.6835, + "TPSA": 49.33, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)O)C(=O)O", - "INCHIKEY": "WHUUTDBJXJRKMK-VKHMYHEASA-N" + "SMILES": "N1C[C@](CCC1)(Cc2(ccccc2))C(=O)O", + "INCHIKEY": "VUABMCZPLLTLBX-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "F", - "FULL_NAME": "L-Phenylalanine", - "IUPAC_CONDENSED": "Phe", - "IUPAC": "(2S)-2-amino-3-phenylpropanoic acid", + "PQ_SYMBOL": "Nip_3SMe", + "FULL_NAME": "(S)-3-Methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "Nip(3S-Me)", + "IUPAC": "(3S)-3-methylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 165.19199999999995, - "LOGP": 0.641, - "TPSA": 63.32000000000001, - "POPULARITY": 98.3, + "CLASS": "beta", + "ANALOG": 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"INCHIKEY": "SSMLJUWXZFXWSF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "H", - "FULL_NAME": "L-Histidine", - "IUPAC_CONDENSED": "His", - "IUPAC": "(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid", + "PQ_SYMBOL": "Nip_4RMe", + "FULL_NAME": "(3R,4R)-4-Methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "Nip(4R-Me)", + "IUPAC": "(3R,4R)-4-methylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 155.15699999999998, - "LOGP": -0.6359000000000001, - "TPSA": 92, - "POPULARITY": 93.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.31659999999999994, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc[nH]1))C(=O)O", - "INCHIKEY": "HNDVDQJCIGZPNO-YFKPBYRVSA-N" + "SMILES": "N1C[C@@H]([C@H](C)CC1)C(=O)O", + "INCHIKEY": "WKOFYEXTIWYYNM-RITPCOANSA-N" }, { - "PQ_SYMBOL": "I", - "FULL_NAME": "L-Isoleucine, (2S,3S)-Isoleucine", - "IUPAC_CONDENSED": "Ile", - "IUPAC": "(2S,3S)-2-amino-3-methylpentanoic acid", + "PQ_SYMBOL": "Nip_4RPh", + "FULL_NAME": "3-Piperidinecarboxylic acid, 4-phenyl-, cis-", + "IUPAC_CONDENSED": "Nip(4R-Ph)", + "IUPAC": "(3R,4R)-4-phenylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ile", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 94.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 205.257, + "LOGP": 1.4643, + "TPSA": 49.33, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](C)CC)C(=O)O", - "INCHIKEY": "AGPKZVBTJJNPAG-WHFBIAKZSA-N" + "SMILES": "N1C[C@@H]([C@@H](CC1)c2(ccccc2))C(=O)O", + "INCHIKEY": "WZJHHUNNKMJOBR-QWRGUYRKSA-N" }, { - "PQ_SYMBOL": "K", - "FULL_NAME": "L-Lysine", - "IUPAC_CONDENSED": "Lys", - "IUPAC": "(2S)-2,6-diaminohexanoic acid", + "PQ_SYMBOL": "Nip_5Me", + "FULL_NAME": "5-Methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "Nip(5-Me)", + "IUPAC": "5-methylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 146.19000000000003, - "LOGP": -0.4727000000000004, - "TPSA": 89.34, - "POPULARITY": 96.9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.31659999999999994, + "TPSA": 49.33, + "POPULARITY": 11.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCN)C(=O)O", - "INCHIKEY": "KDXKERNSBIXSRK-YFKPBYRVSA-N" + "SMILES": "N1CC(CC(C)C1)C(=O)O", + "INCHIKEY": "CBDSIHCOUDRMMA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "L", - "FULL_NAME": "L-Leucine", - "IUPAC_CONDENSED": "Leu", - "IUPAC": "(2S)-2-amino-4-methylpentanoic acid", + "PQ_SYMBOL": "Nip_5MeNH2", + "FULL_NAME": "5-(Aminomethyl)piperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "Nip(5-MeNH2)", + "IUPAC": "5-(aminomethyl)piperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 98.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 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"N[C@@H](CCCC(C)C)C(=O)O", + "INCHIKEY": "HDIIAKZNFLPDPT-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "dM", - "FULL_NAME": "D-Methionine", - "IUPAC_CONDENSED": "D-Met", - "IUPAC": "(2R)-2-amino-4-(methylsulfanyl)butanoic acid", + "PQ_SYMBOL": "Nle_N3", + "FULL_NAME": "6-Azido-L-Norleucine (azido-L-Lysine)", + "IUPAC_CONDENSED": "Nle(N3)", + "IUPAC": "(2S)-2-amino-6-azidohexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 149.215, - "LOGP": 0.1513999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 41.4, + "ANALOG": "Lys", + "MOL_WT": 172.18800000000002, + "LOGP": 0.8788999999999998, + "TPSA": 112.08, + "POPULARITY": 12.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCSC)C(=O)O", - "INCHIKEY": "FFEARJCKVFRZRR-SCSAIBSYSA-N" + "SMILES": "N[C@@H](CCCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "HTFFMYRVHHNNBE-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "dD", - "FULL_NAME": "D-Aspartic acid", - "IUPAC_CONDENSED": "D-Asp", - "IUPAC": "(2R)-2-aminobutanedioic acid", + "PQ_SYMBOL": 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- "IUPAC": "(2R)-2-amino-3-hydroxypropanoic acid", + "PQ_SYMBOL": "Nle_Pr", + "FULL_NAME": "(2S)-2-aminononanoic acid", + "IUPAC_CONDENSED": "Nle(Pr)", + "IUPAC": "(2S)-2-aminononanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 105.09299999999999, - "LOGP": -1.6093999999999997, - "TPSA": 83.55, - "POPULARITY": 53.5, + "ANALOG": "X", + "MOL_WT": 173.256, + "LOGP": 1.7588, + "TPSA": 63.32000000000001, + "POPULARITY": 20.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CO)C(=O)O", - "INCHIKEY": "MTCFGRXMJLQNBG-UWTATZPHSA-N" + "SMILES": "N[C@@H](CCCCCCC)C(=O)O", + "INCHIKEY": "JVPFOKXICYJJSC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "dT", - "FULL_NAME": "D-Threonine, (2R,3S)-Threonine", - "IUPAC_CONDENSED": "D-Thr", - "IUPAC": "(2R,3S)-2-amino-3-hydroxybutanoic acid", + "PQ_SYMBOL": "Nle_PrNH2", + "FULL_NAME": "(2S)-2,9-diaminononanoic acid", + "IUPAC_CONDENSED": "Nle(PrNH2)", + "IUPAC": "(2S)-2,9-diaminononanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": 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"INCHIKEY": "KZSNJWFQEVHDMF-SCSAIBSYSA-N" + "SMILES": "N[C@@H](CCCCS)C(=O)O", + "INCHIKEY": "HBMWPJLCTYKAGL-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "dW", - "FULL_NAME": "D-Tryptophan", - "IUPAC_CONDENSED": "D-Trp", - "IUPAC": "(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Nle_allyl", + "FULL_NAME": "(2S)-2-aminonon-8-enoic acid", + "IUPAC_CONDENSED": "Nle(allyl)", + "IUPAC": "(2S)-2-aminonon-8-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 204.22899999999998, - "LOGP": 1.1223000000000003, - "TPSA": 79.11, - "POPULARITY": 55.7, + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.5348, + "TPSA": 63.32000000000001, + "POPULARITY": 20.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(ccccc12)))C(=O)O", - "INCHIKEY": "QIVBCDIJIAJPQS-SECBINFHSA-N" + "SMILES": "N[C@@H](CCCCCC=C)C(=O)O", + "INCHIKEY": "LKMSSWRWDBZUFC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "dY", - "FULL_NAME": "D-Tyrosine", - "IUPAC_CONDENSED": "D-Tyr", - "IUPAC": "(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Nle_but3enyl", + "FULL_NAME": "(2S)-2-Amino-9-decenoic acid", + "IUPAC_CONDENSED": "Nle(but-3-enyl)", + "IUPAC": "(2S)-2-aminodec-9-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 181.19099999999997, - "LOGP": 0.3466, - "TPSA": 83.55, - "POPULARITY": 53, + "ANALOG": "X", + "MOL_WT": 185.267, + "LOGP": 1.9248999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 12.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(O)cc1))C(=O)O", - "INCHIKEY": "OUYCCCASQSFEME-MRVPVSSYSA-N" + "SMILES": "N[C@@H](CCCCCCC=C)C(=O)O", + "INCHIKEY": "XDHWDJVNBSJHRY-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3REtO2H", - "FULL_NAME": "L-beta-Glutamic acid", - "IUPAC_CONDENSED": "bAla(3R-EtO2H)", - "IUPAC": "3-aminopentanedioic acid", + "PQ_SYMBOL": "Nle_but3ynyl", + "FULL_NAME": "Nle(but-3-ynyl)", + "IUPAC_CONDENSED": "Nle(but-3-ynyl)", + "IUPAC": "(2S)-2-aminodec-9-ynoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Asp", - "MOL_WT": 147.13, - "LOGP": -0.7369000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 23.8, + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 183.251, + "LOGP": 1.3720999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NC(CC(=O)O)CC(=O)O", - "INCHIKEY": "BBJIPMIXTXKYLZ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CCCCCCC#C)C(=O)O", + "INCHIKEY": "ITXSQKATSJJCAY-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3SEtO2H", - "FULL_NAME": "D-beta-Glutamic acid", - "IUPAC_CONDENSED": "bAla(3S-EtO2H)", - "IUPAC": "3-aminopentanedioic acid", + "PQ_SYMBOL": "Nle_decyl", + "FULL_NAME": "2S-aminohexadecanoic acid", + "IUPAC_CONDENSED": "Nle(decyl)", + "IUPAC": "(2S)-2-aminohexadecanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Asp", - "MOL_WT": 147.13, - "LOGP": -0.7369000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 7.4, + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 271.44499999999994, + "LOGP": 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"Nle_morpholino", + "FULL_NAME": "(2S)-2-amino-6-morpholin-4-ylhexanoic acid", + "IUPAC_CONDENSED": "Nle(morpholino)", + "IUPAC": "(2S)-2-amino-6-morpholin-4-ylhexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 181.213, - "LOGP": -1.167, - "TPSA": 97.46000000000001, - "POPULARITY": 31.8, + "ANALOG": "Lys", + "MOL_WT": 216.28099999999998, + "LOGP": -0.09920000000000023, + "TPSA": 75.78999999999999, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCS(=O)(=O)C)C(=O)O", - "INCHIKEY": "UCUNFLYVYCGDHP-BYPYZUCNSA-N" + "SMILES": "N[C@@H](CCCCN1(CCOCC1))C(=O)O", + "INCHIKEY": "CROWIKLKABWJTF-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Abu_ethynyl", - "FULL_NAME": "L-Homopropargylglycine", - "IUPAC_CONDENSED": "Abu(ethynyl)", - "IUPAC": "(2S)-2-aminohex-5-ynoic acid", + "PQ_SYMBOL": "Nle_octyl", + "FULL_NAME": "(S)-2-aminotetradecanoic acid", + "IUPAC_CONDENSED": "Nle(octyl)", + "IUPAC": "(2S)-2-aminotetradecanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 127.14299999999997, - "LOGP": -0.18829999999999997, + "ANALOG": "X", + "MOL_WT": 243.39099999999996, + "LOGP": 3.7093000000000025, "TPSA": 63.32000000000001, - "POPULARITY": 7.8, + "POPULARITY": 10.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC#C)C(=O)O", - "INCHIKEY": "SCGJGNWMYSYORS-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "BVXKPGXJOLWHFI-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "NMe-D", - "FULL_NAME": "N-Methyl-L-Aspartic acid", - "IUPAC_CONDENSED": "Me-Asp", - "IUPAC": "(2S)-2-(methylamino)succinic acid", + "PQ_SYMBOL": "Nle_pentyl", + "FULL_NAME": "(2S)-2-aminoundecanoic acid", + "IUPAC_CONDENSED": "Nle(pentyl)", + "IUPAC": "(2S)-2-aminoundecanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 147.13, - "LOGP": -0.8663000000000001, - "TPSA": 86.63000000000001, - "POPULARITY": 23.1, + "ANALOG": "X", + "MOL_WT": 201.31, + "LOGP": 2.5390000000000006, + "TPSA": 63.32000000000001, + "POPULARITY": 16.0, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CC(=O)O)C(=O)O", - "INCHIKEY": "HOKKHZGPKSLGJE-VKHMYHEASA-N" + "SMILES": "N[C@@H](CCCCCCCCC)C(=O)O", + "INCHIKEY": "HASUJDLTAYUWCO-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "NMe-dD", - "FULL_NAME": "N-Methyl-D-Aspartic acid", - "IUPAC_CONDENSED": "Me-D-Asp", - "IUPAC": "(2R)-2-(methylamino)succinic acid", + "PQ_SYMBOL": "Nle_phthalimido", + "FULL_NAME": "(S)-2-Amino-6-(1,3-dioxoisoindolin-2-yl)hexanoic Acid", + "IUPAC_CONDENSED": "Nle(phthalimido)", + "IUPAC": "(2S)-2-amino-6-(1,3-dioxoisoindol-2-yl)hexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 147.13, - "LOGP": -0.8663000000000001, - "TPSA": 86.63000000000001, - "POPULARITY": 20.5, + "ANALOG": "Lys", + "MOL_WT": 276.29200000000003, + "LOGP": 0.8648, + "TPSA": 100.7, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CC(=O)O)C(=O)O", - "INCHIKEY": "HOKKHZGPKSLGJE-GSVOUGTGSA-N" + "SMILES": "N[C@@H](CCCCN2(C(=O)c1(ccccc1C2=O)))C(=O)O", + "INCHIKEY": "WFKJLXBKVVZRLS-NSHDSACASA-N" }, { - "PQ_SYMBOL": "1Nal", - "FULL_NAME": "3-(1-naphthyl)-L-Alanine", - "IUPAC_CONDENSED": "1Nal", - "IUPAC": "(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid", + "PQ_SYMBOL": "Nle_prop2ynyl", + "FULL_NAME": "(2S)-2-aminonon-8-ynoic acid", + "IUPAC_CONDENSED": "Nle(prop-2-ynyl)", + "IUPAC": "(2S)-2-aminonon-8-ynoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.25199999999998, - "LOGP": 1.7942, + "ANALOG": "X", + "MOL_WT": 169.224, + "LOGP": 0.9819999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 35.8, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc2(ccccc12)))C(=O)O", - "INCHIKEY": "OFYAYGJCPXRNBL-LBPRGKRZSA-N" + "SMILES": "N[C@@H](CCCCCC#C)C(=O)O", + "INCHIKEY": "KKQVZTIXWUMMAP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "2Nal", - "FULL_NAME": "3-(2-naphthyl)-L-Alanine", - "IUPAC_CONDENSED": "2Nal", - "IUPAC": "(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid", + "PQ_SYMBOL": "Nle_vinyl", + "FULL_NAME": "(S)-2-aminooct-7-enoic acid", + "IUPAC_CONDENSED": "Nle(vinyl)", + "IUPAC": "(2S)-2-aminooct-7-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.25199999999998, - "LOGP": 1.7942, + "ANALOG": "Leu", + "MOL_WT": 157.213, + "LOGP": 1.1446999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 40.6, + "POPULARITY": 16.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCC=C)C(=O)O", + "INCHIKEY": "VXVRWMRIUKRFMP-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "NmorpholinoEt-G", + "FULL_NAME": "n-(2-morpholinoethyl)glycine", + "IUPAC_CONDENSED": "morpholinoEt-Gly", + "IUPAC": "2-((2-(morpholin-4-yl)ethyl)amino)acetic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 188.22699999999998, + "LOGP": -1.0071999999999988, + "TPSA": 61.8, + "POPULARITY": 9.7, + "PROTECTED": "TRUE", + "SMILES": "N(CCN1(CCOCC1))CC(=O)O", + "INCHIKEY": "OXUYRKQXXRBONI-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Nnaphth1yl-G", + "FULL_NAME": "2-(naphthalen-1-ylamino)acetic acid", + "IUPAC_CONDENSED": "N-naphth-1-yl-Gly", + "IUPAC": "2-((naphthalen-1-yl)amino)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 201.22499999999997, + "LOGP": 2.3362999999999996, + "TPSA": 49.33, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(ccccc1c2)))C(=O)O", - "INCHIKEY": "JPZXHKDZASGCLU-LBPRGKRZSA-N" + "SMILES": "N(c1(cccc2(ccccc12)))CC(=O)O", + "INCHIKEY": "SIVZFLKJXSKCGT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-F", - "FULL_NAME": "N-methyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Me-Phe", - "IUPAC": "(2S)-2-(methylamino)-3-phenylpropanoic acid", + "PQ_SYMBOL": "Nnaphth1ylmethyl-G", + "FULL_NAME": "N-(1-naphthylmethyl)glycine", + "IUPAC_CONDENSED": "naphth-1-ylmethyl-Gly", + "IUPAC": "2-((naphthalen-1-ylmethyl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.9017, + "ANALOG": "Gly", + "MOL_WT": 215.25199999999995, + "LOGP": 2.014, "TPSA": 49.33, - "POPULARITY": 51.6, + "POPULARITY": 10.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(ccccc1))C(=O)O", - "INCHIKEY": "SCIFESDRCALIIM-VIFPVBQESA-N" + "SMILES": "N(Cc1(cccc2(ccccc12)))CC(=O)O", + "INCHIKEY": "SJMGAVPYTBYRIZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-1Nal", - "FULL_NAME": "N-methyl-3-(1-naphthyl)-L-Alanine", - "IUPAC_CONDENSED": "Me-1Nal", - "IUPAC": "(2S)-2-(methylamino)-3-(naphthalen-1-yl)propanoic acid", + "PQ_SYMBOL": "Npent4enyl-G", + "FULL_NAME": "2-(pent-4-enylamino)acetic acid", + "IUPAC_CONDENSED": "pent-4-enyl-Gly", + "IUPAC": "2-((pent-4-en-1-yl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 229.279, - "LOGP": 2.0548999999999995, + "ANALOG": "Gly", + "MOL_WT": 143.186, + "LOGP": 0.6268, "TPSA": 49.33, - "POPULARITY": 9.8, + "POPULARITY": 15.3, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(cccc2(ccccc12)))C(=O)O", - "INCHIKEY": "BNIHASXPOKDHFH-ZDUSSCGKSA-N" + "SMILES": "N(CCCC=C)CC(=O)O", + "INCHIKEY": "XZKUCGZMKKPYGX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-2Nal", - "FULL_NAME": "N-methyl-3-(2-naphthyl)-L-Alanine", - "IUPAC_CONDENSED": "Me-2Nal", - "IUPAC": "(2S)-2-(methylamino)-3-(naphthalen-2-yl)propanoic acid", + "PQ_SYMBOL": "Npentan3yl-G", + "FULL_NAME": "Pentan-3-ylglycine", + "IUPAC_CONDENSED": "pentan-3-yl-Gly", + "IUPAC": "2-(pentan-3-ylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 229.279, - "LOGP": 2.0548999999999995, + "ANALOG": "Gly", + "MOL_WT": 145.202, + "LOGP": 0.8492, "TPSA": 49.33, - "POPULARITY": 13.8, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc2(ccc1(ccccc1c2)))C(=O)O", - "INCHIKEY": "XRBFRWVSTGFFCB-ZDUSSCGKSA-N" + "SMILES": "N(C(CC)CC)CC(=O)O", + "INCHIKEY": "OBISJXQRFPCTDF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-W", - "FULL_NAME": "N-methyl-L-Tryptophan", - "IUPAC_CONDENSED": "Me-Trp", - "IUPAC": "(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Npentyl-G", + "FULL_NAME": "2-(pentylamino)acetic acid", + "IUPAC_CONDENSED": "pentyl-Gly", + "IUPAC": "2-(pentylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.383, - "TPSA": 65.12, - "POPULARITY": 31.5, + "ANALOG": "Gly", + "MOL_WT": 145.202, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 21.4, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(c[nH]c2(ccccc12)))C(=O)O", - "INCHIKEY": "CZCIKBSVHDNIDH-NSHDSACASA-N" + "SMILES": "N(CCCCC)CC(=O)O", + "INCHIKEY": "AHLFJIALFLSDAQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Orn", - "FULL_NAME": "L-Ornithine", - "IUPAC_CONDENSED": "Orn", - "IUPAC": "(2S)-2,5-diaminopentanoic acid", + "PQ_SYMBOL": "Npiperidin4ylmethyl-G", + "FULL_NAME": "N-(4-piperidinylmethyl)Glycine", + "IUPAC_CONDENSED": "piperidin-4-ylmethyl-Gly", + "IUPAC": "2-(piperidin-4-ylmethylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 132.163, - "LOGP": -0.8628, - "TPSA": 89.34, - "POPULARITY": 58.3, + "ANALOG": "Gly", + "MOL_WT": 172.228, + "LOGP": -0.33979999999999994, + "TPSA": 61.36, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCN)C(=O)O", - "INCHIKEY": "AHLPHDHHMVZTML-BYPYZUCNSA-N" + "SMILES": "N(CC1(CCNCC1))CC(=O)O", + "INCHIKEY": "JWGGNKLSISJJES-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Cit", - "FULL_NAME": "L-Citrulline", - "IUPAC_CONDENSED": "Cit", - "IUPAC": "(2S)-2-amino-5-(carbamoylamino)pentanoic acid", + "PQ_SYMBOL": "Nprop2ynyl-G", + "FULL_NAME": "N-(propargyl)glycine", + "IUPAC_CONDENSED": "prop-2-ynyl-Gly", + "IUPAC": "2-((prop-2-yn-1-yl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 175.188, - "LOGP": -1.1531999999999991, - "TPSA": 118.44000000000001, - "POPULARITY": 41.3, + "ANALOG": "Gly", + "MOL_WT": 113.11599999999999, + "LOGP": -0.7062000000000002, + "TPSA": 49.33, + "POPULARITY": 9.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC(=O)N)C(=O)O", - "INCHIKEY": "RHGKLRLOHDJJDR-BYPYZUCNSA-N" + "SMILES": "N(CC#C)CC(=O)O", + "INCHIKEY": "XSJLQGMTIHCDSS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Sar", - "FULL_NAME": "N-methyl-glycine, sarcosine", - "IUPAC_CONDENSED": "Sar", - "IUPAC": "2-(methylamino)acetic acid", + "PQ_SYMBOL": "Npyrid2ylmethyl-G", + "FULL_NAME": "N-pyrid-2-ylmethyl-glycine", + "IUPAC_CONDENSED": "pyrid-2-ylmethyl-Gly", + "IUPAC": "2-(((pyridin-2-yl)methyl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Gly", - "MOL_WT": 89.09399999999998, - "LOGP": -0.7096000000000002, - "TPSA": 49.33, - "POPULARITY": 59.1, + "MOL_WT": 166.17999999999998, + "LOGP": 0.25579999999999975, + "TPSA": 62.22, + "POPULARITY": 13.0, "PROTECTED": "TRUE", - "SMILES": "N(C)CC(=O)O", - "INCHIKEY": "FSYKKLYZXJSNPZ-UHFFFAOYSA-N" + "SMILES": "N(Cc1(ccccn1))CC(=O)O", + "INCHIKEY": "MDMCWJVDDJDEGI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4Cl", - "FULL_NAME": "4-Chloro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "Npyrid3ylmethyl-G", + "FULL_NAME": "(pyridin-3-ylmethyl)glycine", + "IUPAC_CONDENSED": "pyrid-3-ylmethyl-Gly", + "IUPAC": "2-(((pyridin-3-yl)methyl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 199.637, - "LOGP": 1.2944000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 31.7, + "ANALOG": "Gly", + "MOL_WT": 166.17999999999998, + "LOGP": 0.25579999999999975, + "TPSA": 62.22, + "POPULARITY": 14.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1))C(=O)O", - "INCHIKEY": "NIGWMJHCCYYCSF-QMMMGPOBSA-N" + "SMILES": "N(Cc1(cccnc1))CC(=O)O", + "INCHIKEY": "FCJPXSDDZZUPQJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4F", - "FULL_NAME": "4-Fluoro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-F)", - "IUPAC": "(2S)-2-amino-3-(4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Npyrid4ylmethyl-G", + "FULL_NAME": "(pyridin-4-ylmethyl)glycine", + "IUPAC_CONDENSED": "pyrid-4-ylmethyl-Gly", + "IUPAC": "2-(((pyridin-4-yl)methyl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 183.182, - "LOGP": 0.7801, - "TPSA": 63.32000000000001, - "POPULARITY": 37.9, + "ANALOG": "Gly", + "MOL_WT": 166.17999999999998, + "LOGP": 0.25579999999999975, + "TPSA": 62.22, + "POPULARITY": 11.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cc1))C(=O)O", - "INCHIKEY": "XWHHYOYVRVGJJY-QMMMGPOBSA-N" + "SMILES": "N(Cc1(ccncc1))CC(=O)O", + "INCHIKEY": "VGXJOVFCVXOPPA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4I", - "FULL_NAME": "4-Iodo-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-I)", - "IUPAC": "(2S)-2-amino-3-(4-iodophenyl)propanoic acid", + "PQ_SYMBOL": "Npyrrolidin2ylmethyl-G", + "FULL_NAME": "(pyrrolidin-2-ylmethyl)glycine", + "IUPAC_CONDENSED": "pyrrolidin-2-ylmethyl-Gly", + "IUPAC": "2-(((pyrrolidin-2-yl)methyl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 291.088, - "LOGP": 1.2456, - "TPSA": 63.32000000000001, - "POPULARITY": 37.9, + "ANALOG": "Gly", + "MOL_WT": 158.20100000000002, + "LOGP": -0.5873999999999997, + "TPSA": 61.36, + "POPULARITY": 16.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(I)cc1))C(=O)O", - "INCHIKEY": "PZNQZSRPDOEBMS-QMMMGPOBSA-N" + "SMILES": "N(CC1(CCCN1))CC(=O)O", + "INCHIKEY": "CKPDOOMUKAZOKR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4Me", - "FULL_NAME": "4-Methyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-Me)", - "IUPAC": "(2S)-2-amino-3-(4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "NtBu-G", + "FULL_NAME": "N-(tert-butyl)glycine", + "IUPAC_CONDENSED": "tBu-Gly", + "IUPAC": "2-((tert-butyl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.9494199999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 30.7, + "ANALOG": "Gly", + "MOL_WT": 131.175, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 13.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)cc1))C(=O)O", - "INCHIKEY": "DQLHSFUMICQIMB-VIFPVBQESA-N" + "SMILES": "N(C(C)(C)C)CC(=O)O", + "INCHIKEY": "TXHAHOVNFDVCCC-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Hyp", - "FULL_NAME": "trans-4-Hydroxy-L-proline", - "IUPAC_CONDENSED": "Hyp", - "IUPAC": "(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "NtBuCH2-G", + "FULL_NAME": "neopentylglycine", + "IUPAC_CONDENSED": "tBuCH2-Gly", + "IUPAC": "2-((2,2-dimethylpropyl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 131.131, - "LOGP": -1.2062000000000004, - "TPSA": 69.56, - "POPULARITY": 56, + "ANALOG": "Gly", + "MOL_WT": 145.202, + "LOGP": 0.7066999999999999, + "TPSA": 49.33, + "POPULARITY": 15.1, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](O)C1)C(=O)O", - "INCHIKEY": "PMMYEEVYMWASQN-DMTCNVIQSA-N" + "SMILES": "N(CC(C)(C)C)CC(=O)O", + "INCHIKEY": "ITYQPPZZOYSACT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Bip", - "FULL_NAME": "4-Phenyl-L-Phenylalanine (4'4-L-Biphenylalanine)", - "IUPAC_CONDENSED": "Bip", - "IUPAC": "(2S)-2-amino-3-(4-phenylphenyl)propanoic acid", + "PQ_SYMBOL": "Ntetrahydropyran4yl-G", + "FULL_NAME": "N-(Tetrahydro-2H-pyran-4-yl)glycine", + "IUPAC_CONDENSED": "tetrahydropyran-4-yl-Gly", + "IUPAC": "2-((oxan-4-yl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 241.29, - "LOGP": 2.308, - "TPSA": 63.32000000000001, - "POPULARITY": 33.3, + "ANALOG": "Gly", + "MOL_WT": 159.185, + "LOGP": -0.16040000000000038, + "TPSA": 58.56, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2)))C(=O)O", - "INCHIKEY": "JCZLABDVDPYLRZ-AWEZNQCLSA-N" + "SMILES": "N(C1(CCOCC1))CC(=O)O", + "INCHIKEY": "JQNGUUYRCQQTSF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Tic", - "FULL_NAME": "L-Porretine", - "IUPAC_CONDENSED": "Tic", - "IUPAC": "(4S)-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + "PQ_SYMBOL": "Nthien2ylmethyl5Cl-G", + "FULL_NAME": "2-{[(5-Chlorothiophen-2-yl)methyl]amino}acetic acid", + "IUPAC_CONDENSED": "thien-2-ylmethyl(5-Cl)-Gly", + "IUPAC": "2-(((5-chlorothiophen-2-yl)methyl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 177.20299999999995, - "LOGP": 0.7855000000000001, + "ANALOG": "Gly", + "MOL_WT": 205.66599999999997, + "LOGP": 1.5757, "TPSA": 49.33, - "POPULARITY": 39.2, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](Cc1(ccccc1C2))C(=O)O", - "INCHIKEY": "BWKMGYQJPOAASG-VIFPVBQESA-N" + "SMILES": "N(Cc1(ccc(Cl)s1))CC(=O)O", + "INCHIKEY": "XSNKGANEZDFBKX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn-G", - "FULL_NAME": "N-Benzyl-Glycine", - "IUPAC_CONDENSED": "Bn-Gly", - "IUPAC": "2-(benzylamino)acetic acid", + "PQ_SYMBOL": "Nthiolane11dioxide3yl-G", + "FULL_NAME": "N-(Tetrahydro-1,1-dioxido-3-thienyl)glycine", + "IUPAC_CONDENSED": "N-thiolane-1,1-dioxide-3-yl-Gly", + "IUPAC": "2-((1,1-dioxothiolan-3-yl)amino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Gly", - "MOL_WT": 165.19199999999998, - "LOGP": 0.8608, - "TPSA": 49.33, - "POPULARITY": 33.7, + "MOL_WT": 193.22399999999996, + "LOGP": -1.1522999999999997, + "TPSA": 83.47, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccccc1))CC(=O)O", - "INCHIKEY": "KGSVNOLLROCJQM-UHFFFAOYSA-N" + "SMILES": "N(C1(CCS(=O)(=O)C1))CC(=O)O", + "INCHIKEY": "NLJKAAYXSDTMSI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Lys_Bz", - "FULL_NAME": "N-Epsilon-Benzoyl-L-Lysine", - "IUPAC_CONDENSED": "Lys(Bz)", - "IUPAC": "(2S)-2-amino-6-phenylcarbonylaminohexanoic acid", + "PQ_SYMBOL": "Nva", + "FULL_NAME": "L-Norvaline", + "IUPAC_CONDENSED": "Nva", + "IUPAC": "(2S)-2-aminopentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 250.29800000000003, - "LOGP": 0.9985999999999993, - "TPSA": 92.42, - "POPULARITY": 17.2, + "ANALOG": "Val", + "MOL_WT": 117.14799999999998, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 48.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)c1(ccccc1))C(=O)O", - "INCHIKEY": "KODLJWKGAKBGOB-NSHDSACASA-N" + "SMILES": "N[C@@H](CCC)C(=O)O", + "INCHIKEY": "SNDPXSYFESPGGJ-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Phg", - "FULL_NAME": "L-Phenylglycine", - "IUPAC_CONDENSED": "Phg", - "IUPAC": "(2S)-2-amino-2-phenylacetic acid", + "PQ_SYMBOL": "Nva_3Et", + "FULL_NAME": "3-Ethyl-L-Norvaline", + "IUPAC_CONDENSED": "Nva(3-Et)", + "IUPAC": "(2S)-2-amino-3-ethylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 151.16499999999996, - "LOGP": 0.7710000000000001, + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 41.6, + "POPULARITY": 15.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1))C(=O)O", - "INCHIKEY": "ZGUNAGUHMKGQNY-ZETCQYMHSA-N" + "SMILES": "N[C@@H](C(CC)CC)C(=O)O", + "INCHIKEY": "IXLUUORVBOXZGB-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phg_3OMe", - "FULL_NAME": "3-Methoxy-L-Phenylglycine", - "IUPAC_CONDENSED": "Phg(3-OMe)", - "IUPAC": "(2S)-2-amino-2-(3-methoxyphenyl)acetic acid", + "PQ_SYMBOL": "Nva_45dehydro_5Ph", + "FULL_NAME": "3-Styryl-L-Alanine", + "IUPAC_CONDENSED": "Nva(4,5-dehydro,5-Ph)", + "IUPAC": "(2S)-2-amino-5-phenylpent-4-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 181.19099999999997, - "LOGP": 0.7796000000000001, - "TPSA": 72.55, - "POPULARITY": 6.4, + "MOL_WT": 191.23, + "LOGP": 1.5018, + "TPSA": 63.32000000000001, + "POPULARITY": 10.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(OC)c1))C(=O)O", - "INCHIKEY": "UMKVNPOZWRHJPM-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CC=Cc1(ccccc1))C(=O)O", + "INCHIKEY": "MCGSKGBMVBECNS-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Gly_allyl", - "FULL_NAME": "L-Allylglycine", - "IUPAC_CONDENSED": "Gly(allyl)", - "IUPAC": "(2S)-2-aminopent-4-enoic acid", + "PQ_SYMBOL": "Nva_45dehydro_E_5Ph", + "FULL_NAME": "(S,E)-2-amino-5-phenylpent-4-enoic acid", + "IUPAC_CONDENSED": "Nva(4,5-dehydro,E,5-Ph)", + "IUPAC": "(2S,4E)-2-amino-5-phenylpent-4-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 115.13199999999999, - "LOGP": -0.025600000000000345, + "ANALOG": "X", + "MOL_WT": 191.23, + "LOGP": 1.5018, "TPSA": 63.32000000000001, - "POPULARITY": 26.3, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC=C)C(=O)O", - "INCHIKEY": "WNNNWFKQCKFSDK-BYPYZUCNSA-N" + "SMILES": "N[C@@H](C/C=C/c1ccccc1)C(=O)O", + "INCHIKEY": "MCGSKGBMVBECNS-QBBOHKLWSA-N" }, { - "PQ_SYMBOL": "Phe_3CN", - "FULL_NAME": "3-Cyano-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-CN)", - "IUPAC": "(2S)-2-amino-3-(3-(nitrilomethyl)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 190.20199999999997, - "LOGP": 0.5126800000000002, - "TPSA": 87.11, - "POPULARITY": 14.6, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C#N)c1))C(=O)O", - "INCHIKEY": "ZHUOMTMPTNZOJE-VIFPVBQESA-N" + "PQ_SYMBOL": "Nva_4CH2OHimidazol2yl", + "FULL_NAME": "5-[5-(hydroxymethyl)-1H-imidazol-2-yl]-L-norvaline", + "IUPAC_CONDENSED": "Nva(4-CH2OH-imidazol-2-yl)", + "IUPAC": "(2S)-2-amino-5-(4-(hydroxymethyl)-1H-imidazol-2-yl)pentanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 213.237, + "LOGP": -0.36340000000000044, + "TPSA": 112.23, + "POPULARITY": 0.0, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CCCc1(nc(c[nH]1)CO))C(=O)O", + "INCHIKEY": "LQZCDDAMPJTCPF-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phg_3OH", - "FULL_NAME": "(S)-3-Hydroxyphenylglycine", - "IUPAC_CONDENSED": "Phg(3-OH)", - "IUPAC": "(2S)-2-amino-2-(3-hydroxyphenyl)acetic acid", + "PQ_SYMBOL": "Nva_52F", + "FULL_NAME": "(2S)-2-amino-5,5-difluoropentanoic acid", + "IUPAC_CONDENSED": "Nva(5-2F)", + "IUPAC": "(2S)-2-amino-5,5-difluoropentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 167.16399999999996, - "LOGP": 0.4766, - "TPSA": 83.55, - "POPULARITY": 7.5, + "MOL_WT": 153.12800000000001, + "LOGP": 0.44359999999999994, + "TPSA": 63.32000000000001, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(O)c1))C(=O)O", - "INCHIKEY": "DQLYTFPAEVJTFM-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCC(F)F)C(=O)O", + "INCHIKEY": "QMLIDBCIUPMCQZ-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Phe_4CN", - "FULL_NAME": "4-Cyano-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-CN)", - "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Nva_CF3", + "FULL_NAME": "(S)-2-Amino-6,6,6-trifluorohexanoic acid", + "IUPAC_CONDENSED": "Nva(CF3)", + "IUPAC": "(2S)-2-amino-6,6,6-trifluorohexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 190.202, - "LOGP": 0.5126800000000002, - "TPSA": 87.11, - "POPULARITY": 26.1, + "ANALOG": "X", + "MOL_WT": 185.145, + "LOGP": 1.1309, + "TPSA": 63.32000000000001, + "POPULARITY": 8.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1))C(=O)O", - "INCHIKEY": "KWIPUXXIFQQMKN-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCCC(F)(F)F)C(=O)O", + "INCHIKEY": "RUEWGWBXZIDRJY-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "hTyr", - "FULL_NAME": "Homo-L-Tyrosine", - "IUPAC_CONDENSED": "hTyr", - "IUPAC": "(2S)-2-amino-4-(4-hydroxyphenyl)butanoic acid", + "PQ_SYMBOL": "Nva_N3", + "FULL_NAME": "(S)-2-amino-5-azidopentanoic acid", + "IUPAC_CONDENSED": "Nva(N3)", + "IUPAC": "(2S)-2-amino-5-azidopentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.218, - "LOGP": 0.7366999999999999, - "TPSA": 83.55, - "POPULARITY": 22.8, + "ANALOG": "Lys", + "MOL_WT": 158.16100000000003, + "LOGP": 0.4887999999999996, + "TPSA": 112.08, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccc(O)cc1))C(=O)O", - "INCHIKEY": "LOOZZTFGSTZNRX-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "AUARUCAREKTRCL-BYPYZUCNSA-N" }, { "PQ_SYMBOL": "Nva_OH", @@ -7610,4410 +41882,4554 @@ "MOL_WT": 133.147, "LOGP": -0.8292000000000004, "TPSA": 83.55, - "POPULARITY": 19.5, + "POPULARITY": 21.8, "PROTECTED": "TRUE", "SMILES": "N[C@@H](CCCO)C(=O)O", "INCHIKEY": "CZWARROQQFCFJB-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Abu", - "FULL_NAME": "L-2-Aminobutyric acid", - "IUPAC_CONDENSED": "Abu", - "IUPAC": "(2S)-2-aminobutanoic acid", + "PQ_SYMBOL": "Nva_OMe", + "FULL_NAME": "(S)-2-amino-5-methoxypentanoic acid", + "IUPAC_CONDENSED": "Nva(OMe)", + "IUPAC": "(2S)-2-amino-5-methoxypentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 103.12099999999998, - "LOGP": -0.19170000000000004, - "TPSA": 63.32000000000001, - "POPULARITY": 68.3, + "ANALOG": "X", + "MOL_WT": 147.174, + "LOGP": -0.1751000000000001, + "TPSA": 72.55, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC)C(=O)O", - "INCHIKEY": "QWCKQJZIFLGMSD-VKHMYHEASA-N" + "SMILES": "N[C@@H](CCCOC)C(=O)O", + "INCHIKEY": "HBSSLDFHKZLODB-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Nle_Me", - "FULL_NAME": "(2S)-2-Aminoheptanoic acid", - "IUPAC_CONDENSED": "Nle(Me)", - "IUPAC": "(2S)-2-aminoheptanoic acid", + "PQ_SYMBOL": "Nva_ONH2", + "FULL_NAME": "(2S)-2-amino-5-aminooxypentanoic acid", + "IUPAC_CONDENSED": "Nva(ONH2)", + "IUPAC": "(2S)-2-amino-5-(aminooxy)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.9785999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 29.5, + "ANALOG": "X", + "MOL_WT": 148.162, + "LOGP": -0.9311999999999994, + "TPSA": 98.57000000000001, + "POPULARITY": 13.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCC)C(=O)O", - "INCHIKEY": "RDFMDVXONNIGBC-LURJTMIESA-N" + "SMILES": "N[C@@H](CCCON)C(=O)O", + "INCHIKEY": "GFOZTGXHZSBIOB-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Cha", - "FULL_NAME": "3-Cyclohexyl-L-Alanine", - "IUPAC_CONDENSED": "Cha", - "IUPAC": "(2S)-2-amino-3-cyclohexylpropanoic acid", + "PQ_SYMBOL": "Nva_Ph", + "FULL_NAME": "5-Phenyl-L-Norvaline", + "IUPAC_CONDENSED": "Nva(Ph)", + "IUPAC": "(2S)-2-amino-5-phenylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 171.24, - "LOGP": 1.3687, + "ANALOG": "X", + "MOL_WT": 193.24599999999998, + "LOGP": 1.4212, "TPSA": 63.32000000000001, - "POPULARITY": 48, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC1(CCCCC1))C(=O)O", - "INCHIKEY": "ORQXBVXKBGUSBA-QMMMGPOBSA-N" - }, - { - "PQ_SYMBOL": "aThr", - "FULL_NAME": "Allo-L-Threonine, (2S,3S)-Allothreonine", - "IUPAC_CONDENSED": "aThr", - "IUPAC": "(2S,3S)-2-amino-3-hydroxybutanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 119.11999999999999, - "LOGP": -1.2209, - "TPSA": 83.55, - "POPULARITY": 42.2, + "POPULARITY": 31.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](O)C)C(=O)O", - "INCHIKEY": "AYFVYJQAPQTCCC-HRFVKAFMSA-N" + "SMILES": "N[C@@H](CCCc1(ccccc1))C(=O)O", + "INCHIKEY": "XOQZTHUXZWQXOK-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ala_naphth1yl", - "FULL_NAME": "3-(9-anthryl)l-L-Alanine", - "IUPAC_CONDENSED": "Ala(naphth-1-yl)", - "IUPAC": "(2S)-2-amino-3-(anthracen-9-yl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_23diF", + "FULL_NAME": "(2S)-2-amino-5-(2,3-difluorophenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(2,3-diF))", + "IUPAC": "(2S)-2-amino-5-(2,3-difluorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 265.31199999999995, - "LOGP": 2.947400000000001, + "ANALOG": "X", + "MOL_WT": 229.22599999999994, + "LOGP": 1.6994, "TPSA": 63.32000000000001, - "POPULARITY": 5.3, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc3(c1(ccccc1cc2(ccccc23))))C(=O)O", - "INCHIKEY": "MRVJUNXMEDRMRO-INIZCTEOSA-N" + "SMILES": "N[C@@H](CCCc1(cccc(F)c1F))C(=O)O", + "INCHIKEY": "XKSVFIUCEZJSMX-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_3Me", - "FULL_NAME": "3-Methyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-Me)", - "IUPAC": "(2S)-2-amino-3-(3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_24diCl", + "FULL_NAME": "Nva(Ph(2,4-diCl))", + "IUPAC_CONDENSED": "Nva(Ph(2,4-diCl))", + "IUPAC": "(2S)-2-amino-5-(2,4-dichlorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.9494199999999999, + "ANALOG": "X", + "MOL_WT": 262.13599999999997, + "LOGP": 2.7280000000000006, "TPSA": 63.32000000000001, - "POPULARITY": 14.4, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C)c1))C(=O)O", - "INCHIKEY": "JZRBSTONIYRNRI-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCCc1(ccc(Cl)cc1Cl))C(=O)O", + "INCHIKEY": "DVMDWHDVNBOROZ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Gly_CO2H", - "FULL_NAME": "L-Aminomalonic acid", - "IUPAC_CONDENSED": "Gly(CO2H)", - "IUPAC": "2-aminopropanedioic acid", + "PQ_SYMBOL": "Nva_Ph_25diF", + "FULL_NAME": "Nva(Ph(2,5-diF))", + "IUPAC_CONDENSED": "Nva(Ph(2,5-diF))", + "IUPAC": "(2S)-2-amino-5-(2,5-difluorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 119.07599999999998, - "LOGP": -1.5171000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 20.5, - "PROTECTED": "FALSE", - "SMILES": "NC(C(=O)O)C(=O)O", - "INCHIKEY": "JINBYESILADKFW-UHFFFAOYSA-N" + "MOL_WT": 229.226, + "LOGP": 1.6994, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCc1(cc(F)ccc1F))C(=O)O", + "INCHIKEY": "SJLUMGBUCCCQOY-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Cys_Bn", - "FULL_NAME": "S-Benzyl-L-Cysteine", - "IUPAC_CONDENSED": "Cys(Bn)", - "IUPAC": "(2R)-2-amino-3-(benzylsulfanyl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_25diMe", + "FULL_NAME": "Nva(Ph(2,5-diMe))", + "IUPAC_CONDENSED": "Nva(Ph(2,5-diMe))", + "IUPAC": "(2S)-2-amino-5-(2,5-dimethylphenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 211.286, - "LOGP": 1.3317, + "ANALOG": "X", + "MOL_WT": 221.29999999999998, + "LOGP": 2.03804, "TPSA": 63.32000000000001, - "POPULARITY": 19.8, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCc1(ccccc1))C(=O)O", - "INCHIKEY": "GHBAYRBVXCRIHT-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCCc1(cc(C)ccc1C))C(=O)O", + "INCHIKEY": "TYHHVHUKERQPRL-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Asp_3ROH", - "FULL_NAME": "(2S,3R)-Hydroxy-L-Aspartic acid", - "IUPAC_CONDENSED": "Asp(3R-OH)", - "IUPAC": "(2S,3R)-2-amino-3-hydroxybutanedioic acid", + "PQ_SYMBOL": "Nva_Ph_26diCl", + "FULL_NAME": "Nva(Ph(2,6-diCl))", + "IUPAC_CONDENSED": "Nva(Ph(2,6-diCl))", + "IUPAC": "(2S)-2-amino-5-(2,6-dichlorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 149.102, - "LOGP": -2.1561999999999997, - "TPSA": 120.85000000000001, - "POPULARITY": 15.3, + "ANALOG": "X", + "MOL_WT": 262.136, + "LOGP": 2.7280000000000006, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](O)C(=O)O)C(=O)O", - "INCHIKEY": "YYLQUHNPNCGKJQ-NHYDCYSISA-N" + "SMILES": "N[C@@H](CCCc1(c(Cl)cccc1Cl))C(=O)O", + "INCHIKEY": "PYBBKMHYDIMVIQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ala_benzothiophen3yl", - "FULL_NAME": "3-(1-Benzothiophen-3-Yl)-L-Alanine", - "IUPAC_CONDENSED": "Ala(benzothiophen-3-yl)", - "IUPAC": "(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_26diF", + "FULL_NAME": "Nva(Ph(2,6-diF))", + "IUPAC_CONDENSED": "Nva(Ph(2,6-diF))", + "IUPAC": "(2S)-2-amino-5-(2,6-difluorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 221.281, - "LOGP": 1.8557000000000001, + "ANALOG": "X", + "MOL_WT": 229.226, + "LOGP": 1.6994, "TPSA": 63.32000000000001, - "POPULARITY": 24.3, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(csc2(ccccc12)))C(=O)O", - "INCHIKEY": "GAUUPDQWKHTCAX-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCCc1(c(F)cccc1F))C(=O)O", + "INCHIKEY": "RHQZPFHSDRFDET-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Gly_tBu", - "FULL_NAME": "3-Methyl-L-Valine", - "IUPAC_CONDENSED": "Gly(tBu)", - "IUPAC": "(2S)-2-amino-3,3-dimethylbutanoic acid", + "PQ_SYMBOL": "Nva_Ph_2Br", + "FULL_NAME": "Nva(Ph(2-Br))", + "IUPAC_CONDENSED": "Nva(Ph(2-Br))", + "IUPAC": "(2S)-2-amino-5-(2-bromophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 131.17499999999998, - "LOGP": 0.44439999999999985, + "ANALOG": "X", + "MOL_WT": 272.14199999999994, + "LOGP": 2.1837, "TPSA": 63.32000000000001, - "POPULARITY": 41.5, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(C)(C)C)C(=O)O", - "INCHIKEY": "NPDBDJFLKKQMCM-SCSAIBSYSA-N" + "SMILES": "N[C@@H](CCCc1(ccccc1Br))C(=O)O", + "INCHIKEY": "PYBULZANFCGDAW-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Cys_EtO2H", - "FULL_NAME": "S-Carboxymethyl-L-Cysteine", - "IUPAC_CONDENSED": "Cys(EtO2H)", - "IUPAC": "(2R)-2-amino-3-((2-hydroxy-2-oxoethyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_2CF3", + "FULL_NAME": "Nva(Ph(2-CF3))", + "IUPAC_CONDENSED": "Nva(Ph(2-CF3))", + "IUPAC": "(2S)-2-amino-5-(2-(trifluoromethyl)phenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 179.197, - "LOGP": -0.7838999999999998, - "TPSA": 100.62000000000002, - "POPULARITY": 22.4, + "ANALOG": "X", + "MOL_WT": 261.24299999999994, + "LOGP": 2.4400000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCC(=O)O)C(=O)O", - "INCHIKEY": "GBFLZEXEOZUWRN-VKHMYHEASA-N" + "SMILES": "N[C@@H](CCCc1(ccccc1C(F)(F)F))C(=O)O", + "INCHIKEY": "JIUGRCWUHYDNNI-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Chg", - "FULL_NAME": "L-Cyclohexylglycine", - "IUPAC_CONDENSED": "Chg", - "IUPAC": "(2S)-2-amino-2-cyclohexylacetic acid", + "PQ_SYMBOL": "Nva_Ph_2Cl", + "FULL_NAME": "(S)-2-Amino-5-(2-chlorophenyl)pentanoic Acid", + "IUPAC_CONDENSED": "Nva(Ph(2-Cl))", + "IUPAC": "(2S)-2-amino-5-(2-chlorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 157.21300000000002, - "LOGP": 0.9785999999999997, + "MOL_WT": 227.69099999999997, + "LOGP": 2.0745999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 37.1, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C1(CCCCC1))C(=O)O", - "INCHIKEY": "WAMWSIDTKSNDCU-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCc1(ccccc1Cl))C(=O)O", + "INCHIKEY": "XUBKLGHSOGOPEH-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_2CN", - "FULL_NAME": "2-Cyano-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-CN)", - "IUPAC": "(2S)-2-amino-3-(2-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_2F", + "FULL_NAME": "Nva(Ph(2-F))", + "IUPAC_CONDENSED": "Nva(Ph(2-F))", + "IUPAC": "(2S)-2-amino-5-(2-fluorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 190.20199999999997, - "LOGP": 0.5126799999999998, - "TPSA": 87.11, - "POPULARITY": 7, + "ANALOG": "X", + "MOL_WT": 211.23599999999996, + "LOGP": 1.5603, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C#N))C(=O)O", - "INCHIKEY": "OCDHPLVCNWBKJN-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCCc1(ccccc1F))C(=O)O", + "INCHIKEY": "USIREQZZXTVAJR-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ala_cPent", - "FULL_NAME": "3-Cyclopentane-L-Alanine", - "IUPAC_CONDENSED": "Ala(cPent)", - "IUPAC": "(2S)-2-amino-3-cyclopentylpropanoic acid", + "PQ_SYMBOL": "Nva_Ph_2I", + "FULL_NAME": "Nva(Ph(2-I))", + "IUPAC_CONDENSED": "Nva(Ph(2-I))", + "IUPAC": "(2S)-2-amino-5-(2-iodophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 157.21300000000002, - "LOGP": 0.9785999999999997, + "ANALOG": "X", + "MOL_WT": 319.14200000000005, + "LOGP": 2.0258, "TPSA": 63.32000000000001, - "POPULARITY": 22.6, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC1(CCCC1))C(=O)O", - "INCHIKEY": "KDYAKYRBGLKMAK-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCc1(ccccc1I))C(=O)O", + "INCHIKEY": "OOQQHNJLQYOIDI-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "nTyr", - "FULL_NAME": "4-Hydroxyphenylglycine, Oxfenicine", - "IUPAC_CONDENSED": "nTyr", - "IUPAC": "(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid", + "PQ_SYMBOL": "Nva_Ph_2Me", + "FULL_NAME": "(2S)-2-amino-5-(2-methylphenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(2-Me))", + "IUPAC": "(2S)-2-amino-5-(2-methylphenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 167.16399999999996, - "LOGP": 0.4766, - "TPSA": 83.55, - "POPULARITY": 25.1, + "MOL_WT": 207.27299999999997, + "LOGP": 1.72962, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(O)cc1))C(=O)O", - "INCHIKEY": "LJCWONGJFPCTTL-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCc1(ccccc1C))C(=O)O", + "INCHIKEY": "PZMHBFICRGDBNW-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Dab", - "FULL_NAME": "L-2,4-Diaminobutanoic acid", - "IUPAC_CONDENSED": "Dab", - "IUPAC": "(2S)-2,4-diaminobutanoic acid", + "PQ_SYMBOL": "Nva_Ph_34diCl", + "FULL_NAME": "(2S)-2-amino-5-(3,4-dichlorophenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(3,4-diCl))", + "IUPAC": "(2S)-2-amino-5-(3,4-dichlorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 118.13599999999998, - "LOGP": -1.2528999999999997, - "TPSA": 89.34, - "POPULARITY": 49.4, + "MOL_WT": 262.13599999999997, + "LOGP": 2.7280000000000006, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCN)C(=O)O", - "INCHIKEY": "OGNSCSPNOLGXSM-VKHMYHEASA-N" + "SMILES": "N[C@@H](CCCc1(ccc(Cl)c(Cl)c1))C(=O)O", + "INCHIKEY": "SXIPKFDKEYBTOW-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Tyr_3OH", - "FULL_NAME": "3-Hydroxy-L-Tyrosine, L-Levodopa", - "IUPAC_CONDENSED": "Tyr(3-OH)", - "IUPAC": "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_34diF", + "FULL_NAME": "Nva(Ph(3,4-diF))", + "IUPAC_CONDENSED": "Nva(Ph(3,4-diF))", + "IUPAC": "(2S)-2-amino-5-(3,4-difluorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 197.18999999999997, - "LOGP": 0.052200000000000135, - "TPSA": 103.78000000000002, - "POPULARITY": 30.9, + "ANALOG": "X", + "MOL_WT": 229.22599999999997, + "LOGP": 1.6994, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)c(O)c1))C(=O)O", - "INCHIKEY": "WTDRDQBEARUVNC-LURJTMIESA-N" + "SMILES": "N[C@@H](CCCc1(ccc(F)c(F)c1))C(=O)O", + "INCHIKEY": "ROKRFYTWAGHQGD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Nva_3Et", - "FULL_NAME": "3-Ethyl-L-Norvaline", - "IUPAC_CONDENSED": "Nva(3-Et)", - "IUPAC": "(2S)-2-amino-3-ethylpentanoic acid", + "PQ_SYMBOL": "Nva_Ph_35diF", + "FULL_NAME": "(S)-2-amino-5-(3,5-difluorophenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(3,5-diF))", + "IUPAC": "(2S)-2-amino-5-(3,5-difluorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, + "ANALOG": "X", + "MOL_WT": 229.226, + "LOGP": 1.6994, "TPSA": 63.32000000000001, - "POPULARITY": 12.8, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(CC)CC)C(=O)O", - "INCHIKEY": "IXLUUORVBOXZGB-LURJTMIESA-N" + "SMILES": "N[C@@H](CCCc1(cc(F)cc(F)c1))C(=O)O", + "INCHIKEY": "LIQASHMIOKGFMY-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Asp_33diMe", - "FULL_NAME": "3,3-Dimethyl-L-Aspartic acid", - "IUPAC_CONDENSED": "Asp(3,3-diMe)", - "IUPAC": "(2S)-2-amino-3,3-dimethylbutanedioic acid", + "PQ_SYMBOL": "Nva_Ph_35diMe", + "FULL_NAME": "(2S)-2-amino-5-(3,5-dimethylphenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(3,5-diMe))", + "IUPAC": "(2S)-2-amino-5-(3,5-dimethylphenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 161.15699999999998, - "LOGP": -0.4908999999999997, - "TPSA": 100.62000000000002, - "POPULARITY": 10.4, + "ANALOG": "X", + "MOL_WT": 221.29999999999998, + "LOGP": 2.03804, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(C)(C)C(=O)O)C(=O)O", - "INCHIKEY": "NWZACHOBRMGGPL-GSVOUGTGSA-N" + "SMILES": "N[C@@H](CCCc1(cc(C)cc(C)c1))C(=O)O", + "INCHIKEY": "RILYWZVIHCQXNI-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Phe_3Et", - "FULL_NAME": "3-Ethyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-Et)", - "IUPAC": "(2S)-2-amino-3-(3-ethylphenyl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_3Br", + "FULL_NAME": "Nva(Ph(3-Br))", + "IUPAC_CONDENSED": "Nva(Ph(3-Br))", + "IUPAC": "(2S)-2-amino-5-(3-bromophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.2034000000000002, + "ANALOG": "X", + "MOL_WT": 272.14199999999994, + "LOGP": 2.1837, "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)CC))C(=O)O", - "INCHIKEY": "VBHQPSVGLVGLLD-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCCc1(cccc(Br)c1))C(=O)O", + "INCHIKEY": "ICAKTZIRBBZMQD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Dap", - "FULL_NAME": "3-Amino-L-Alanine", - "IUPAC_CONDENSED": "Dap", - "IUPAC": "(2S)-2,3-diaminopropanoic acid", + "PQ_SYMBOL": "Nva_Ph_3CF3", + "FULL_NAME": "Nva(Ph(3-CF3))", + "IUPAC_CONDENSED": "Nva(Ph(3-CF3))", + "IUPAC": "(2S)-2-amino-5-(3-(trifluoromethyl)phenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 104.10899999999998, - "LOGP": -1.6429999999999998, - "TPSA": 89.34, - "POPULARITY": 52.7, + "MOL_WT": 261.24299999999994, + "LOGP": 2.4400000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CN)C(=O)O", - "INCHIKEY": "PECYZEOJVXMISF-REOHCLBHSA-N" + "SMILES": "N[C@@H](CCCc1(cccc(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "VBVGOGFVUNHNCH-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ala_2furyl", - "FULL_NAME": "3-(2-Furyl)-L-Alanine", - "IUPAC_CONDENSED": "Ala(2-furyl)", - "IUPAC": "(2S)-2-amino-3-(furan-2-yl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_3Cl", + "FULL_NAME": "(S)-2-Amino-5-(3-chlorophenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(3-Cl))", + "IUPAC": "(2S)-2-amino-5-(3-chlorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 155.15299999999996, - "LOGP": 0.23399999999999993, - "TPSA": 76.46, - "POPULARITY": 13.6, + "ANALOG": "X", + "MOL_WT": 227.69099999999997, + "LOGP": 2.0745999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccco1))C(=O)O", - "INCHIKEY": "RXZQHZDTHUUJQJ-LURJTMIESA-N" + "SMILES": "N[C@@H](CCCc1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "NNNSZPXZQHBEAY-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Nar", - "FULL_NAME": "L-Norarginine", - "IUPAC_CONDENSED": "Nar", - "IUPAC": "(2S)-2-amino-4-(((amino)(imino)methyl)amino)butanoic acid", + "PQ_SYMBOL": "Nva_Ph_3F", + "FULL_NAME": "(2S)-2-amino-5-(3-fluorophenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(3-F))", + "IUPAC": "(2S)-2-amino-5-(3-fluorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 160.177, - "LOGP": -1.7285299999999992, - "TPSA": 125.22000000000001, - "POPULARITY": 13.7, + "ANALOG": "X", + "MOL_WT": 211.23599999999996, + "LOGP": 1.5603, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCNC(=N)N)C(=O)O", - "INCHIKEY": "IFPQOXNWLSRZKX-VKHMYHEASA-N" + "SMILES": "N[C@@H](CCCc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "AVVWEQFVEFZORX-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ala_guanidino", - "FULL_NAME": "3-Carbamimidamido-L-Alanine", - "IUPAC_CONDENSED": "Ala(guanidino)", - "IUPAC": "(2S)-2-amino-3-(((amino)(imino)methyl)amino)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_3I", + "FULL_NAME": "Nva(Ph(3-I))", + "IUPAC_CONDENSED": "Nva(Ph(3-I))", + "IUPAC": "(2S)-2-amino-5-(3-iodophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 146.15, - "LOGP": -2.1186299999999996, - "TPSA": 125.22000000000001, - "POPULARITY": 10.1, + "ANALOG": "X", + "MOL_WT": 319.14200000000005, + "LOGP": 2.0258, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CNC(=N)N)C(=O)O", - "INCHIKEY": "XNBJHKABANTVCP-REOHCLBHSA-N" + "SMILES": "N[C@@H](CCCc1(cccc(I)c1))C(=O)O", + "INCHIKEY": "MHJPTUZHQVPEGQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Glu_OMe", - "FULL_NAME": "5-Methylester-L-Glutamate", - "IUPAC_CONDENSED": "Glu(OMe)", - "IUPAC": "(2S)-2-amino-4-(methoxycarbonyl)butanoic acid", + "PQ_SYMBOL": "Nva_Ph_3Me", + "FULL_NAME": "(2S)-2-amino-5-(3-methylphenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(3-Me))", + "IUPAC": "(2S)-2-amino-5-(3-methylphenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 161.15699999999998, - "LOGP": -0.6484999999999999, - "TPSA": 89.62000000000002, - "POPULARITY": 18.9, + "ANALOG": "X", + "MOL_WT": 207.27299999999997, + "LOGP": 1.72962, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)OC)C(=O)O", - "INCHIKEY": "ZGEYCCHDTIDZAE-BYPYZUCNSA-N" + "SMILES": "N[C@@H](CCCc1(cccc(C)c1))C(=O)O", + "INCHIKEY": "GWKPQPNDWDPPQD-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Hcy", - "FULL_NAME": "Homo-L-Cysteine", - "IUPAC_CONDENSED": "Hcy", - "IUPAC": "(2S)-2-amino-4-sulfanylbutanoic acid", + "PQ_SYMBOL": "Nva_Ph_3OMe", + "FULL_NAME": "Nva(Ph(3-OMe))", + "IUPAC_CONDENSED": "Nva(Ph(3-OMe))", + "IUPAC": "(2S)-2-amino-5-(3-methoxyphenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 135.188, - "LOGP": -0.28180000000000033, - "TPSA": 63.32000000000001, - "POPULARITY": 43.1, + "ANALOG": "X", + "MOL_WT": 223.27199999999996, + "LOGP": 1.4297999999999997, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCS)C(=O)O", - "INCHIKEY": "FFFHZYDWPBMWHY-VKHMYHEASA-N" + "SMILES": "N[C@@H](CCCc1(cccc(OC)c1))C(=O)O", + "INCHIKEY": "YWXFADRRQYVPGP-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Nle_EtNH2", - "FULL_NAME": "(2S)-2,8-Diaminooctanoic Acid", - "IUPAC_CONDENSED": "Nle(EtNH2)", - "IUPAC": "(2S)-2,8-diaminooctanoic acid", + "PQ_SYMBOL": "Nva_Ph_4Br", + "FULL_NAME": "(2S)-2-amino-5-(4-bromophenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(4-Br))", + "IUPAC": "(2S)-2-amino-5-(4-bromophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 174.244, - "LOGP": 0.30749999999999994, - "TPSA": 89.34, - "POPULARITY": 12, + "MOL_WT": 272.142, + "LOGP": 2.1837, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCCN)C(=O)O", - "INCHIKEY": "KMPBBRFCAYFTMR-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCc1(ccc(Br)cc1))C(=O)O", + "INCHIKEY": "HZFZXYLDUAIEHE-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "hLeu", - "FULL_NAME": "Homo-L-Leucine", - "IUPAC_CONDENSED": "hLeu", - "IUPAC": "(2S)-2-amino-5-methylhexanoic acid", + "PQ_SYMBOL": "Nva_Ph_4CF3", + "FULL_NAME": "(2S)-2-amino-5-[4-(trifluoromethyl)phenyl]pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(4-CF3))", + "IUPAC": "(2S)-2-amino-5-[4-(trifluoromethyl)phenyl]pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, + "ANALOG": "X", + "MOL_WT": 261.24299999999994, + "LOGP": 2.4400000000000004, "TPSA": 63.32000000000001, - "POPULARITY": 35.2, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(C)C)C(=O)O", - "INCHIKEY": "FMUMEWVNYMUECA-LURJTMIESA-N" + "SMILES": "N[C@@H](CCCc1(ccc(cc1)C(F)(F)F))C(=O)O", + "INCHIKEY": "HUIVMQGNHAVUAN-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_4NH2", - "FULL_NAME": "4-Amino-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-aminophenyl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_4Cl", + "FULL_NAME": "(S)-2-amino-5-(4-chlorophenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(4-Cl))", + "IUPAC": "(2S)-2-amino-5-(4-chlorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.207, - "LOGP": 0.22319999999999962, - "TPSA": 89.34, - "POPULARITY": 36.6, + "ANALOG": "X", + "MOL_WT": 227.69099999999997, + "LOGP": 2.0745999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)cc1))C(=O)O", - "INCHIKEY": "CMUHFUGDYMFHEI-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCCc1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "JWFHIBQJYLHPGI-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "hArg", - "FULL_NAME": "Homo-L-Arginine", - "IUPAC_CONDENSED": "hArg", - "IUPAC": "(2S)-2-amino-6-(((amino)(imino)methyl)amino)hexanoic acid", + "PQ_SYMBOL": "Nva_Ph_4F", + "FULL_NAME": "(S)-2-Amino-5-(4-fluorophenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(4-F))", + "IUPAC": "(2S)-2-amino-5-(4-fluorophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 188.231, - "LOGP": -0.9483299999999986, - "TPSA": 125.22000000000001, - "POPULARITY": 36, + "ANALOG": "X", + "MOL_WT": 211.236, + "LOGP": 1.5603, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=N)N)C(=O)O", - "INCHIKEY": "QUOGESRFPZDMMT-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCCc1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "DKLQJCHDBKOFHL-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Trp_5OH", - "FULL_NAME": "5-Hydroxy-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(5-OH)", - "IUPAC": "(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Nva_Ph_4I", + "FULL_NAME": "Nva(Ph(4-I))", + "IUPAC_CONDENSED": "Nva(Ph(4-I))", + "IUPAC": "(2S)-2-amino-5-(4-iodophenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 220.22799999999998, - "LOGP": 0.8279000000000003, - "TPSA": 99.34000000000002, - "POPULARITY": 19.5, + "ANALOG": "X", + "MOL_WT": 319.14200000000005, + "LOGP": 2.0258, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(O)cc12)))C(=O)O", - "INCHIKEY": "LDCYZAJDBXYCGN-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCCc1(ccc(I)cc1))C(=O)O", + "INCHIKEY": "GFDWQBQQUXQZDW-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Hse", - "FULL_NAME": "Homo-L-serine", - "IUPAC_CONDENSED": "Hse", - "IUPAC": "(2S)-2-amino-4-hydroxybutanoic acid", + "PQ_SYMBOL": "Nva_Ph_4Me", + "FULL_NAME": "(2S)-2-amino-5-(4-methylphenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(4-Me))", + "IUPAC": "(2S)-2-amino-5-(4-methylphenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -1.2192999999999998, - "TPSA": 83.55, - "POPULARITY": 39.9, + "ANALOG": "X", + "MOL_WT": 207.273, + "LOGP": 1.72962, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCO)C(=O)O", - "INCHIKEY": "UKAUYVFTDYCKQA-VKHMYHEASA-N" + "SMILES": "N[C@@H](CCCc1(ccc(C)cc1))C(=O)O", + "INCHIKEY": "KBMWMVOZROZVSC-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Val_3OH", - "FULL_NAME": "3-Hydroxy-L-Valine", - "IUPAC_CONDENSED": "Val(3-OH)", - "IUPAC": "(2S)-2-amino-3-hydroxy-3-methylbutanoic acid", + "PQ_SYMBOL": "Nva_Ph_4OH", + "FULL_NAME": "(2S)-2-amino-5-(4-hydroxyphenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(4-OH))", + "IUPAC": "(2S)-2-amino-5-(4-hydroxyphenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 133.147, - "LOGP": -0.8308000000000006, + "ANALOG": "X", + "MOL_WT": 209.245, + "LOGP": 1.1268, "TPSA": 83.55, - "POPULARITY": 16, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(O)(C)C)C(=O)O", - "INCHIKEY": "LDRFQSZFVGJGGP-GSVOUGTGSA-N" + "SMILES": "N[C@@H](CCCc1(ccc(O)cc1))C(=O)O", + "INCHIKEY": "NSKXEEPHKSRBOS-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Gly_pent2yl_2R", - "FULL_NAME": "3-Methyl-L-Alloisoleucine", - "IUPAC_CONDENSED": "Gly(pent-2-yl(2R))", - "IUPAC": "(2S)-2-amino-3,3-dimethylpentanoic acid", + "PQ_SYMBOL": "Nva_Ph_4OMe", + "FULL_NAME": "(S)-2-Amino-5-(4-methoxyphenyl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(Ph(4-OMe))", + "IUPAC": "(2S)-2-amino-5-(4-methoxyphenyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 16.4, + "ANALOG": "X", + "MOL_WT": 223.272, + "LOGP": 1.4297999999999997, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(C)(C)CC)C(=O)O", - "INCHIKEY": "AQIFZAKDNFZWND-RXMQYKEDSA-N" + "SMILES": "N[C@@H](CCCc1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "FCSJBORCTWILJP-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Gly_indan2yl", - "FULL_NAME": "L-2-Indanylglycine", - "IUPAC_CONDENSED": "Gly(indan-2-yl)", - "IUPAC": "(2S)-2-amino-2-(indan-2-yl)acetic acid", + "PQ_SYMBOL": "Nva_SH", + "FULL_NAME": "5-Mercapto-norvaline", + "IUPAC_CONDENSED": "Nva(SH)", + "IUPAC": "(2S)-2-amino-5-sulfanylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 191.22999999999996, - "LOGP": 0.8132999999999999, + "ANALOG": "X", + "MOL_WT": 149.215, + "LOGP": 0.10830000000000006, "TPSA": 63.32000000000001, - "POPULARITY": 13.9, + "POPULARITY": 13.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C2(Cc1(ccccc1C2)))C(=O)O", - "INCHIKEY": "GUDHMDVRURNAHL-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCCS)C(=O)O", + "INCHIKEY": "TUMGFDAVJXBHMU-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Asp_Ph_2NH2", - "FULL_NAME": "L-Kynurenine", - "IUPAC_CONDENSED": "Asp(Ph(2-NH2))", - "IUPAC": "(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid", + "PQ_SYMBOL": "Nva_cHex", + "FULL_NAME": "(s)-2-Amino-5-cyclohexylpentanoic acid", + "IUPAC_CONDENSED": "Nva(cHex)", + "IUPAC": "(2S)-2-amino-5-cyclohexylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.21699999999996, - "LOGP": 0.2535000000000001, - "TPSA": 106.41000000000001, - "POPULARITY": 19.3, + "ANALOG": "Ala", + "MOL_WT": 199.29399999999998, + "LOGP": 2.1489, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)c1(ccccc1N))C(=O)O", - "INCHIKEY": "YGPSJZOEDVAXAB-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCCC1(CCCCC1))C(=O)O", + "INCHIKEY": "LGIVZSMPEFXNLH-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Nle_OH", - "FULL_NAME": "6-Hydroxy-L-Norleucine", - "IUPAC_CONDENSED": "Nle(OH)", - "IUPAC": "(2S)-2-amino-6-hydroxyhexanoic acid", + "PQ_SYMBOL": "Nva_cPent", + "FULL_NAME": "(2S)-2-amino-5-cyclopentylpentanoic acid", + "IUPAC_CONDENSED": "Nva(cPent)", + "IUPAC": "(2S)-2-amino-5-cyclopentylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 147.174, - "LOGP": -0.43910000000000055, - "TPSA": 83.55, - "POPULARITY": 13.5, + "ANALOG": "Ala", + "MOL_WT": 185.267, + "LOGP": 1.7588, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCO)C(=O)O", - "INCHIKEY": "OLUWXTFAPJJWPL-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCCC1(CCCC1))C(=O)O", + "INCHIKEY": "YCUIVRCODIZNQZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Pen", - "FULL_NAME": "L-Penicillamine", - "IUPAC_CONDENSED": "Pen", - "IUPAC": "(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid", + "PQ_SYMBOL": "Nva_carbonyl_piperidino", + "FULL_NAME": "(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoic acid", + "IUPAC_CONDENSED": "Nva(carbonyl,piperidino)", + "IUPAC": "(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 149.215, - "LOGP": 0.1066999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 38.1, + "ANALOG": "Lys", + "MOL_WT": 214.26499999999996, + "LOGP": 0.191, + "TPSA": 83.63000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(C)(C)S)C(=O)O", - "INCHIKEY": "VVNCNSJFMMFHPL-GSVOUGTGSA-N" + "SMILES": "N[C@@H](CCC(=O)N1(CCCCC1))C(=O)O", + "INCHIKEY": "XASPJULDCSDRGK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Gly_CF3_CO2H", - "FULL_NAME": "2-Alpha-Carboxy-(3,3,3-Trifluoro)-L-Alanine", - "IUPAC_CONDENSED": "Gly(CF3,CO2H)", - "IUPAC": "2-amino-2-(trifluoromethyl)malonic acid", + "PQ_SYMBOL": "Nva_dioxolan2yl", + "FULL_NAME": "Allysine ethylene acetal", + "IUPAC_CONDENSED": "Nva(dioxolan-2-yl)", + "IUPAC": "(2S)-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 187.073, - "LOGP": -0.5846, - "TPSA": 100.62000000000002, - "POPULARITY": 0.6, - "PROTECTED": "FALSE", - "SMILES": "NC(C(=O)O)(C(F)(F)F)C(=O)O", - "INCHIKEY": "CNSZRAUOSJANBF-UHFFFAOYSA-N" + "MOL_WT": 189.21099999999998, + "LOGP": -0.058500000000000496, + "TPSA": 81.78, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCC1(OCCO1))C(=O)O", + "INCHIKEY": "RQULWPSGQYZREI-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Gly_CF3_CO2H", - "FULL_NAME": "2-Alpha-Carboxy-(3,3,3-Trifluoro)-D-Alanine", - "IUPAC_CONDENSED": "D-Gly(CF3,CO2H)", - "IUPAC": "2-amino-2-(trifluoromethyl)malonic acid", + "PQ_SYMBOL": "Nva_dioxolan2yl_2Me", + "FULL_NAME": "Nva(dioxolan-2-yl(2-Me))", + "IUPAC_CONDENSED": "Nva(dioxolan-2-yl(2-Me))", + "IUPAC": "(2S)-2-amino-5-(2-methyl-1,3-dioxolan-2-yl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 187.073, - "LOGP": -0.5846, - "TPSA": 100.62000000000002, - "POPULARITY": 0.6, - "PROTECTED": "FALSE", - "SMILES": "NC(C(=O)O)(C(F)(F)F)C(=O)O", - "INCHIKEY": "CNSZRAUOSJANBF-UHFFFAOYSA-N" + "MOL_WT": 203.238, + "LOGP": 0.3315999999999994, + "TPSA": 81.78, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCC1(OCCO1)C)C(=O)O", + "INCHIKEY": "NJNSQMWEFZFAGT-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Met_S3F", - "FULL_NAME": "Trifluoro-L-Methionine", - "IUPAC_CONDENSED": "Met(S-3F)", - "IUPAC": "(2S)-2-amino-4-((trifluoromethyl)sulfanyl)butanoic acid", + "PQ_SYMBOL": "Nva_ethynyl", + "FULL_NAME": "(S)-2-aminohept-6-ynoic acid", + "IUPAC_CONDENSED": "Nva(ethynyl)", + "IUPAC": "(2S)-2-aminohept-6-ynoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 203.18499999999997, - "LOGP": 1.0414, + "ANALOG": "Leu", + "MOL_WT": 141.17, + "LOGP": 0.20179999999999992, "TPSA": 63.32000000000001, - "POPULARITY": 8.3, + "POPULARITY": 7.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCSC(F)(F)F)C(=O)O", - "INCHIKEY": "YLJLTSVBCXYTQK-VKHMYHEASA-N" + "SMILES": "N[C@@H](CCCC#C)C(=O)O", + "INCHIKEY": "IJQLLGJUHGAQIC-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Trp_5F", - "FULL_NAME": "5-Fluoro-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(5-F)", - "IUPAC": "(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Nva_g_gdiF", + "FULL_NAME": "(S)-2-amino-4,4-difluoropentanoic acid", + "IUPAC_CONDENSED": "Nva(g,g-diF)", + "IUPAC": "(2S)-2-amino-4,4-difluoropentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 222.21899999999997, - "LOGP": 1.2614000000000003, - "TPSA": 79.11, - "POPULARITY": 29.7, + "ANALOG": "X", + "MOL_WT": 153.12800000000001, + "LOGP": 0.44359999999999994, + "TPSA": 63.32000000000001, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(F)cc12)))C(=O)O", - "INCHIKEY": "INPQIVHQSQUEAJ-VIFPVBQESA-N" + "SMILES": "N[C@@H](CC(C)(F)F)C(=O)O", + "INCHIKEY": "HNZGXYVBLJPLTD-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Trp_2Me", - "FULL_NAME": "2-Methyl-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(2-Me)", - "IUPAC": "(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Nva_morpholino", + "FULL_NAME": "(2S)-2-amino-5-morpholin-4-ylpentanoic acid", + "IUPAC_CONDENSED": "Nva(morpholino)", + "IUPAC": "(2S)-2-amino-5-morpholin-4-ylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.4307200000000002, - "TPSA": 79.11, - "POPULARITY": 14.3, + "ANALOG": "Lys", + "MOL_WT": 202.254, + "LOGP": -0.4892999999999997, + "TPSA": 75.78999999999999, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)[nH]c2(ccccc12)))C(=O)O", - "INCHIKEY": "BXJSOEWOQDVGJW-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCCN1(CCOCC1))C(=O)O", + "INCHIKEY": "KATPPSBXITXCFT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Gly_vinyl", - "FULL_NAME": "L-Vinylglycine", - "IUPAC_CONDENSED": "Gly(vinyl)", - "IUPAC": "(2S)-2-aminobut-3-enoic acid", + "PQ_SYMBOL": "Nva_naphth1yl", + "FULL_NAME": "N[C@@H](CCCc1cccc2ccccc12)C(=O)O", + "IUPAC_CONDENSED": "Nva(naphth-1-yl)", + "IUPAC": "(2S)-2-amino-5-(naphthalen-1-yl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 101.10499999999999, - "LOGP": -0.41570000000000024, + "ANALOG": "X", + "MOL_WT": 243.30599999999998, + "LOGP": 2.5744000000000007, "TPSA": 63.32000000000001, - "POPULARITY": 13.9, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C=C)C(=O)O", - "INCHIKEY": "RQVLGLPAZTUBKX-VKHMYHEASA-N" + "SMILES": "N[C@@H](CCCc1(cccc2(ccccc12)))C(=O)O", + "INCHIKEY": "VPSUHGWUZRGRTF-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Gln_Me", - "FULL_NAME": "N5-Methyl-L-Glutamine", - "IUPAC_CONDENSED": "Gln(Me)", - "IUPAC": "(2S)-2-amino-4-(methylcarbamoyl)butanoic acid", + "PQ_SYMBOL": "Nva_pyrid3yl", + "FULL_NAME": "(S)-2-amino-5-(pyridin-3-yl)pentanoic acid", + "IUPAC_CONDENSED": "Nva(pyrid-3-yl)", + "IUPAC": "(2S)-2-amino-5-(pyridin-3-yl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 160.173, - "LOGP": -1.0755, - "TPSA": 92.42, - "POPULARITY": 35.8, + "ANALOG": "X", + "MOL_WT": 194.23399999999998, + "LOGP": 0.8162, + "TPSA": 76.21, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)NC)C(=O)O", - "INCHIKEY": "ONXPDKGXOOORHB-BYPYZUCNSA-N" + "SMILES": "N[C@@H](CCCc1(cccnc1))C(=O)O", + "INCHIKEY": "SLPIROZVMARVRX-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Met_O", - "FULL_NAME": "L-Methionine Sulfoxide", - "IUPAC_CONDENSED": "Met(O)", - "IUPAC": "(2S)-2-amino-4-(methylsulfinyl)butanoic acid", + "PQ_SYMBOL": "Nva_vinyl", + "FULL_NAME": "(2S)-2-aminohept-6-enoic acid", + "IUPAC_CONDENSED": "Nva(vinyl)", + "IUPAC": "(2S)-2-aminohept-6-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 165.214, - "LOGP": -0.8331000000000004, - "TPSA": 80.39, - "POPULARITY": 20.3, + "ANALOG": "Leu", + "MOL_WT": 143.186, + "LOGP": 0.7545999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 18.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCS(=O)C)C(=O)O", - "INCHIKEY": "QEFRNWWLZKMPFJ-YGVKFDHGSA-N" + "SMILES": "N[C@@H](CCCC=C)C(=O)O", + "INCHIKEY": "OOOVDVSHGOKTNT-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Trp_5OMe", - "FULL_NAME": "5-Methoxy-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(5-OMe)", - "IUPAC": "(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Nvinyl-G", + "FULL_NAME": "N-vinylglycine", + "IUPAC_CONDENSED": "vinyl-Gly", + "IUPAC": "2-(ethenylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 234.25499999999997, - "LOGP": 1.1309, - "TPSA": 88.34000000000002, - "POPULARITY": 7.9, + "ANALOG": "Gly", + "MOL_WT": 101.10499999999999, + "LOGP": -0.19590000000000024, + "TPSA": 49.33, + "POPULARITY": 10.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c[nH]c1(ccc(OC)cc12)))C(=O)O", - "INCHIKEY": "KVNPSKDDJARYKK-JTQLQIEISA-N" + "SMILES": "N(C=C)CC(=O)O", + "INCHIKEY": "CUHFCSMYBZBTIT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_34diMe", - "FULL_NAME": "3,4-Dimethyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3,4-diMe)", - "IUPAC": "(2S)-2-amino-3-(3,4-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "OBn-", + "FULL_NAME": "N-Terminal phenylmethanol", + "IUPAC_CONDENSED": "OBn-", + "IUPAC": "(hydroperoxymethyl)benzene", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 124.13899999999997, + "LOGP": 1.6762, + "TPSA": 29.46, + "POPULARITY": 14.8, + "PROTECTED": "FALSE", + "SMILES": "c1ccc(cc1)COO", + "INCHIKEY": "YVJRCWCFDJYONJ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "OEt", + "FULL_NAME": "Ethanol", + "IUPAC_CONDENSED": "OEt", + "IUPAC": "ethanol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 46.069, + "LOGP": -0.0014000000000000123, + "TPSA": 20.23, + "POPULARITY": 2.0, + "PROTECTED": "FALSE", + "SMILES": "CCO", + "INCHIKEY": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "OH-Gaba", + "FULL_NAME": "4-(hydroxyamino)butanoic Acid", + "IUPAC_CONDENSED": "OH-Gaba", + "IUPAC": "4-(hydroxyamino)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.25784, - "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "CLASS": "gamma", + "ANALOG": "Gly", + "MOL_WT": 119.11999999999999, + "LOGP": -0.16999999999999998, + "TPSA": 69.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)c(C)c1))C(=O)O", - "INCHIKEY": "PHTDECHKNDJYMG-JTQLQIEISA-N" + "SMILES": "N(O)CCCC(=O)O", + "INCHIKEY": "JOKBUWBIEABYKP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me", - "FULL_NAME": "2-Methyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-Me)", - "IUPAC": "(2S)-2-amino-3-(2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "OMe-", + "FULL_NAME": "N-Terminal methanol", + "IUPAC_CONDENSED": "OMe-", + "IUPAC": "hydroperoxymethane", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 48.041000000000004, + "LOGP": 0.10580000000000006, + "TPSA": 29.46, + "POPULARITY": 2.0, + "PROTECTED": "FALSE", + "SMILES": "COO", + "INCHIKEY": "MEUKEBNAABNAEX-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "Oic", + "FULL_NAME": "L-octahydroindole-2-carboxylic acid", + "IUPAC_CONDENSED": "Oic", + "IUPAC": "(1S,6S,8S)-7-azabicyclo[4.3.0]nonane-8-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.9494199999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 22, + "ANALOG": "Pro", + "MOL_WT": 169.22400000000002, + "LOGP": 0.9917, + "TPSA": 49.33, + "POPULARITY": 28.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C))C(=O)O", - "INCHIKEY": "NHBKDLSKDKUGSB-VIFPVBQESA-N" + "SMILES": "N1[C@@H](C[C@@H]2(CCCC[C@H]12))C(=O)O", + "INCHIKEY": "CQYBNXGHMBNGCG-FXQIFTODSA-N" }, { - "PQ_SYMBOL": "Trp_5Me", - "FULL_NAME": "5-Methyl-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(5-Me)", - "IUPAC": "(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Oic_3aR_7aS", + "FULL_NAME": "(2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid", + "IUPAC_CONDENSED": "Oic(3aR,7aS)", + "IUPAC": "(1R,6S,8S)-7-azabicyclo[4.3.0]nonane-8-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.25599999999997, - "LOGP": 1.4307200000000002, - "TPSA": 79.11, - "POPULARITY": 11.3, + "ANALOG": "Pro", + "MOL_WT": 169.22400000000002, + "LOGP": 0.9917, + "TPSA": 49.33, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(C)cc12)))C(=O)O", - "INCHIKEY": "HUNCSWANZMJLPM-JTQLQIEISA-N" + "SMILES": "N1[C@@H](C[C@H]2(CCCC[C@H]12))C(=O)O", + "INCHIKEY": "CQYBNXGHMBNGCG-CSMHCCOUSA-N" }, { - "PQ_SYMBOL": "Trp_6Me", - "FULL_NAME": "6-Methyl-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(6-Me)", - "IUPAC": "(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Oic_3axi_7axi", + "FULL_NAME": "(2S)-Octahydroindole-2-carboxylic acid", + "IUPAC_CONDENSED": "Oic(3axi,7axi)", + "IUPAC": "(8S)-7-azabicyclo[4.3.0]nonane-8-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.25599999999997, - "LOGP": 1.4307200000000002, - "TPSA": 79.11, - "POPULARITY": 7.9, + "ANALOG": "Pro", + "MOL_WT": 169.22400000000002, + "LOGP": 0.9917, + "TPSA": 49.33, + "POPULARITY": 9.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(C)ccc12)))C(=O)O", - "INCHIKEY": "GDMRVYIFGPMUCG-JTQLQIEISA-N" + "SMILES": "N2[C@@H](CC1(CCCCC12))C(=O)O", + "INCHIKEY": "CQYBNXGHMBNGCG-RRQHEKLDSA-N" }, { - "PQ_SYMBOL": "Phe_3OH", - "FULL_NAME": "3-Hydroxy-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-OH)", - "IUPAC": "(2S)-2-amino-3-(3-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Orn", + "FULL_NAME": "L-Ornithine", + "IUPAC_CONDENSED": "Orn", + "IUPAC": "(2S)-2,5-diaminopentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 181.19099999999997, - "LOGP": 0.3466, - "TPSA": 83.55, - "POPULARITY": 28.8, + "ANALOG": "Lys", + "MOL_WT": 132.163, + "LOGP": -0.8628, + "TPSA": 89.34, + "POPULARITY": 58.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(O)c1))C(=O)O", - "INCHIKEY": "JZKXXXDKRQWDET-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCCN)C(=O)O", + "INCHIKEY": "AHLPHDHHMVZTML-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Tyr_3NO2", - "FULL_NAME": "3-Nitro-L-Tyrosine", - "IUPAC_CONDENSED": "Tyr(3-NO2)", - "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "Orn_Bz_3I", + "FULL_NAME": "N~5~-(3-iodobenzoyl)-L-ornithine", + "IUPAC_CONDENSED": "Orn(Bz(3-I))", + "IUPAC": "(2S)-2-amino-5-(3-iodophenylcarbonylamino)pentanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 362.16700000000003, + "LOGP": 1.2130999999999996, + "TPSA": 92.42, + "POPULARITY": 0.5, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CCCNC(=O)c1(cccc(I)c1))C(=O)O", + "INCHIKEY": "ZXXSCSOQVZWLAM-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Orn_Me", + "FULL_NAME": "(2S)-2-amino-5-(methylamino)pentanoic acid", + "IUPAC_CONDENSED": "Orn(Me)", + "IUPAC": "(2S)-2-amino-5-(methylamino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 226.18799999999996, - "LOGP": 0.2547999999999999, - "TPSA": 126.69000000000001, - "POPULARITY": 18.2, + "ANALOG": "Lys", + "MOL_WT": 146.19, + "LOGP": -0.6021000000000001, + "TPSA": 75.35, + "POPULARITY": 20.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "FBTSQILOGYXGMD-LURJTMIESA-N" + "SMILES": "N[C@@H](CCCNC)C(=O)O", + "INCHIKEY": "HZVXTZMGAFEVFQ-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Nva", - "FULL_NAME": "L-Norvaline", - "IUPAC_CONDENSED": "Nva", - "IUPAC": "(2S)-2-aminopentanoic acid", + "PQ_SYMBOL": "Orn_NH2", + "FULL_NAME": "(2S)-2-amino-5-hydrazinylpentanoic acid", + "IUPAC_CONDENSED": "Orn(NH2)", + "IUPAC": "(2S)-2-amino-5-hydrazinylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 117.14799999999998, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 48.4, + "ANALOG": "Lys", + "MOL_WT": 147.17800000000003, + "LOGP": -1.3581999999999992, + "TPSA": 101.36999999999999, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC)C(=O)O", - "INCHIKEY": "SNDPXSYFESPGGJ-BYPYZUCNSA-N" + "SMILES": "N[C@@H](CCCNN)C(=O)O", + "INCHIKEY": "ZPZGJLNXFKKQPI-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Ser_Ac", - "FULL_NAME": "O-Acetyl-L-Serine", - "IUPAC_CONDENSED": "Ser(Ac)", - "IUPAC": "(2S)-2-amino-3-(acetoxy)propanoic acid", + "PQ_SYMBOL": "Orn_OH_Ac", + "FULL_NAME": "N-ACETYL-N-HYDROXY-L-ORNITHINE", + "IUPAC_CONDENSED": "Orn(OH,Ac)", + "IUPAC": "(2S)-2-amino-5-((hydroxy)(acetyl)amino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 147.13, - "LOGP": -1.0385999999999997, - "TPSA": 89.62, - "POPULARITY": 28.5, + "ANALOG": "Lys", + "MOL_WT": 190.19899999999998, + "LOGP": -0.5838000000000001, + "TPSA": 103.86, + "POPULARITY": 11.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)C)C(=O)O", - "INCHIKEY": "VZXPDPZARILFQX-BYPYZUCNSA-N" + "SMILES": "N[C@@H](CCCN(O)C(=O)C)C(=O)O", + "INCHIKEY": "LUZHSHCYVQASCO-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Thr_Me", - "FULL_NAME": "(2S,3R)-2-Amino-3-methoxybutanoic acid, O-Methyl-L-Threonine", - "IUPAC_CONDENSED": "Thr(Me)", - "IUPAC": "(2S,3R)-2-amino-3-methoxybutanoic acid", + "PQ_SYMBOL": "Orn_OH_For", + "FULL_NAME": "N^5^-FORMYL-N^5^-HYDROXY-L-ORNITHINE", + "IUPAC_CONDENSED": "Orn(OH,For)", + "IUPAC": "(2S)-2-amino-5-((formyl)(hydroxy)amino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 133.147, - "LOGP": -0.5668000000000002, - "TPSA": 72.55, - "POPULARITY": 20.6, + "ANALOG": "Lys", + "MOL_WT": 176.172, + "LOGP": -0.9738999999999998, + "TPSA": 103.86, + "POPULARITY": 18.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC)C)C(=O)O", - "INCHIKEY": "FYCWLJLGIAUCCL-DMTCNVIQSA-N" + "SMILES": "N[C@@H](CCCN(O)C=O)C(=O)O", + "INCHIKEY": "KORLZEIJSHHTDW-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_2OH", - "FULL_NAME": "2-Hydroxy-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-OH)", - "IUPAC": "(2S)-2-amino-3-(2-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Orn_acetyl", + "FULL_NAME": "N5-acetyl-L-ornithine", + "IUPAC_CONDENSED": "Orn(Ac)", + "IUPAC": "(2S)-2-amino-5-methylcarbonylaminopentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 181.19099999999997, - "LOGP": 0.3466, - "TPSA": 83.55, - "POPULARITY": 7.5, + "ANALOG": "Lys", + "MOL_WT": 174.2, + "LOGP": -0.6854000000000002, + "TPSA": 92.42, + "POPULARITY": 18.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1O))C(=O)O", - "INCHIKEY": "WRFPVMFCRNYQNR-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCNC(=O)C)C(=O)O", + "INCHIKEY": "SRXKAYJJGAAOBP-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_4NO2", - "FULL_NAME": "4-Nitro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-NO2)", - "IUPAC": "(2S)-2-amino-3-(4-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "Orn_b_bdiMe", + "FULL_NAME": "(2S)-2,5-diamino-3,3-dimethylpentanoic acid", + "IUPAC_CONDENSED": "Orn(b,b-diMe)", + "IUPAC": "(2S)-2,5-diamino-3,3-dimethylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999994, - "LOGP": 0.5492000000000001, - "TPSA": 106.46, - "POPULARITY": 21.1, + "ANALOG": "Val", + "MOL_WT": 160.217, + "LOGP": -0.2267000000000004, + "TPSA": 89.34, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "GTVVZTAFGPQSPC-QMMMGPOBSA-N" + "SMILES": "N[C@@H](C(C)(C)CCN)C(=O)O", + "INCHIKEY": "HQMDEPGMWSUDMC-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Tyr_PO3H2", - "FULL_NAME": "O-Phospho-L-Tyrosine", - "IUPAC_CONDENSED": "Tyr(PO3H2)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl dihydrogen phosphate", + "PQ_SYMBOL": "Orn_diMe", + "FULL_NAME": "N5,N5-dimethyl-L-ornithine", + "IUPAC_CONDENSED": "Orn(diMe)", + "IUPAC": "(2S)-2-amino-5-(dimethylamino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 261.16999999999996, - "LOGP": 0.1125000000000001, - "TPSA": 130.07999999999998, - "POPULARITY": 56.1, + "ANALOG": "Lys", + "MOL_WT": 160.217, + "LOGP": -0.2599000000000001, + "TPSA": 66.56, + "POPULARITY": 13.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OP(=O)(O)O)cc1))C(=O)O", - "INCHIKEY": "DCWXELXMIBXGTH-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCCN(C)C)C(=O)O", + "INCHIKEY": "UGQZFFGZKJEVIY-LURJTMIESA-N" }, { - "PQ_SYMBOL": "2Pal", - "FULL_NAME": "3-(2-Pyridyl)-L-Alanine", - "IUPAC_CONDENSED": "2Pal", - "IUPAC": "(2S)-2-amino-3-(pyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "Orn_iPr", + "FULL_NAME": "(2S)-2-amino-5-(propan-2-ylamino)pentanoic acid", + "IUPAC_CONDENSED": "Orn(iPr)", + "IUPAC": "(2S)-2-amino-5-((propan-2-yl)amino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 166.17999999999998, - "LOGP": 0.035999999999999754, - "TPSA": 76.21, - "POPULARITY": 16.2, + "ANALOG": "Lys", + "MOL_WT": 174.24399999999997, + "LOGP": 0.17649999999999982, + "TPSA": 75.35, + "POPULARITY": 19.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccn1))C(=O)O", - "INCHIKEY": "PDRJLZDUOULRHE-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCNC(C)C)C(=O)O", + "INCHIKEY": "KXBQTFLKZZFJMZ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol1yl", - "FULL_NAME": "3-(1-Pyrazolyl)-L-Alanine", - "IUPAC_CONDENSED": "Ala(pyrazol-1-yl)", - "IUPAC": "(2S)-2-amino-3-(1H-pyrazol-1-yl)propanoic acid", + "PQ_SYMBOL": "Orn_palmitoyl", + "FULL_NAME": "(2S)-2-amino-5-(hexadecanoylamino)pentanoic acid", + "IUPAC_CONDENSED": "Orn(palmitoyl)", + "IUPAC": "(2S)-2-amino-5-(hexadecanoylamino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 155.15699999999998, - "LOGP": -0.7050000000000005, - "TPSA": 81.14, - "POPULARITY": 7.5, + "ANALOG": "Lys", + "MOL_WT": 370.5780000000001, + "LOGP": 4.776000000000003, + "TPSA": 92.42, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cn1(cccn1))C(=O)O", - "INCHIKEY": "PIGOPELHGLPKLL-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCCNC(=O)CCCCCCCCCCCCCCC)C(=O)O", + "INCHIKEY": "WBINZUXJGSJGPL-IBGZPJMESA-N" }, { - "PQ_SYMBOL": "Ala_quinolin2yl", - "FULL_NAME": "3-(2-Quinolyl)-L-Alanine", - "IUPAC_CONDENSED": "Ala(quinolin-2-yl)", - "IUPAC": "(2S)-2-amino-3-(2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-3-yl)propanoic acid", + "PQ_SYMBOL": "Orn_pyrazinoyl", + "FULL_NAME": "N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine", + "IUPAC_CONDENSED": "Orn(pyrazinoyl)", + "IUPAC": "(2S)-2-amino-5-(pyrazin-2-ylcarbonylamino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 216.23999999999998, - "LOGP": 1.1892, - "TPSA": 76.21, - "POPULARITY": 6.9, + "ANALOG": "Lys", + "MOL_WT": 238.247, + "LOGP": -0.6015000000000006, + "TPSA": 118.2, + "POPULARITY": 11.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(ccccc1n2)))C(=O)O", - "INCHIKEY": "CRSSRGSNAKKNNI-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCCNC(=O)c1(cnccn1))C(=O)O", + "INCHIKEY": "GJGIGJGNECGMMN-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ala_quinolin3yl", - "FULL_NAME": "3-(3-quinolyl)-L-Alanine", - "IUPAC_CONDENSED": "Ala(quinolin-3-yl)", - "IUPAC": "(2S)-2-amino-3-(2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-4-yl)propanoic acid", + "PQ_SYMBOL": "Orn_pyrimid2yl_46diMe_5OH", + "FULL_NAME": "Argpyrimidine", + "IUPAC_CONDENSED": "Orn(pyrimid-2-yl(4,6-diMe,5-OH))", + "IUPAC": "(2S)-2-amino-5-[(5-hydroxy-4,6-dimethylpyrimidin-2-yl)amino]pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 216.23999999999998, - "LOGP": 1.1892000000000003, - "TPSA": 76.21, - "POPULARITY": 5.5, + "ANALOG": "Lys", + "MOL_WT": 254.29, + "LOGP": 0.4030399999999997, + "TPSA": 121.36, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cnc1(ccccc1c2)))C(=O)O", - "INCHIKEY": "KWWSORXERGAEGJ-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCCNc1(nc(C)c(O)c(C)n1))C(=O)O", + "INCHIKEY": "DCPBQSFZQHFSMR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ser_PO3H2", - "FULL_NAME": "O-Phospho-L-Serine", - "IUPAC_CONDENSED": "Ser(PO3H2)", - "IUPAC": "(2S)-2-amino-3-hydroxy-3-oxopropyl dihydrogen phosphate", + "PQ_SYMBOL": "OtBu", + "FULL_NAME": "O-tert-Butyl", + "IUPAC_CONDENSED": "OtBu", + "IUPAC": "2-methylpropan-2-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 74.12299999999999, + "LOGP": 0.7771999999999999, + "TPSA": 20.23, + "POPULARITY": 15.0, + "PROTECTED": "FALSE", + "SMILES": "CC(C)(C)O", + "INCHIKEY": "DKGAVHZHDRPRBM-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "P", + "FULL_NAME": "L-Proline", + "IUPAC_CONDENSED": "Pro", + "IUPAC": "(2S)-pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 185.072, - "LOGP": -1.4924000000000002, - "TPSA": 130.07999999999998, - "POPULARITY": 54.3, + "ANALOG": "Pro", + "MOL_WT": 115.13199999999999, + "LOGP": -0.17700000000000032, + "TPSA": 49.33, + "POPULARITY": 98.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COP(=O)(O)O)C(=O)O", - "INCHIKEY": "BZQFBWGGLXLEPQ-REOHCLBHSA-N" + "SMILES": "N1[C@@H](CCC1)C(=O)O", + "INCHIKEY": "ONIBWKKTOPOVIA-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "PLP-Ala", + "FULL_NAME": "(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine", + "IUPAC_CONDENSED": "PLP-Ala", + "IUPAC": "(5-hydroxy-4-((1E)-(((2S)-1-hydroxy-1-oxopropan-2-yl)imino)methyl)-6-methylpyridin-3-yl)methyl dihydrogen phosphate", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 318.2220000000001, + "LOGP": 0.5969199999999999, + "TPSA": 149.54, + "POPULARITY": 8.6, + "PROTECTED": "FALSE", + "SMILES": "OP(=O)(O)OCc1cnc(C)c(O)c1/C=N/[C@@H](C)C(=O)O", + "INCHIKEY": "UPOKXKNJCNHZTH-ASMSWWRESA-N" }, { - "PQ_SYMBOL": "Nva_45dehydro_5Ph", - "FULL_NAME": "3-Styryl-L-Alanine", - "IUPAC_CONDENSED": "Nva(4,5-dehydro,5-Ph)", - "IUPAC": "(2S)-2-amino-5-phenylpent-4-enoic acid", + "PQ_SYMBOL": "PO3H2-Thr", + "FULL_NAME": "(2S,3R)-3-hydroxy-2-(phosphonoamino)butanoic acid", + "IUPAC_CONDENSED": "PO3H2-Thr", + "IUPAC": "(2S,3R)-3-hydroxy-2-(phosphonoamino)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 191.23, - "LOGP": 1.5018, - "TPSA": 63.32000000000001, - "POPULARITY": 13.1, + "ANALOG": "Thr", + "MOL_WT": 199.099, + "LOGP": -1.4973000000000005, + "TPSA": 127.09000000000002, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC=Cc1(ccccc1))C(=O)O", - "INCHIKEY": "MCGSKGBMVBECNS-JTQLQIEISA-N" + "SMILES": "N(P(=O)(O)O)[C@@H]([C@H](O)C)C(=O)O", + "INCHIKEY": "WOMRKRKLDNFOTH-GBXIJSLDSA-N" }, { - "PQ_SYMBOL": "Phe_4tBu", - "FULL_NAME": "4-tert-Butyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-tBu)", - "IUPAC": "(2S)-2-amino-3-(4-(tert-butyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Pen", + "FULL_NAME": "L-Penicillamine", + "IUPAC_CONDENSED": "Pen", + "IUPAC": "(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 221.29999999999995, - "LOGP": 1.9385000000000001, + "ANALOG": "Val", + "MOL_WT": 149.215, + "LOGP": 0.1066999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 12.4, + "POPULARITY": 38.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(C)(C)C))C(=O)O", - "INCHIKEY": "CSJZKSXYLTYFPU-NSHDSACASA-N" + "SMILES": "N[C@@H](C(C)(C)S)C(=O)O", + "INCHIKEY": "VVNCNSJFMMFHPL-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "Gly_thien3yl", - "FULL_NAME": "L-alpha-(3-Thienyl)glycine", - "IUPAC_CONDENSED": "Gly(thien-3-yl)", - "IUPAC": "(2S)-2-amino-2-(thiophen-3-yl)acetic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "Ph", + "FULL_NAME": "Phenyl", + "IUPAC_CONDENSED": "Ph", + "IUPAC": "benzene", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 157.194, - "LOGP": 0.8325000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 5.2, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccsc1))C(=O)O", - "INCHIKEY": "BVGBBSAQOQTNGF-YFKPBYRVSA-N" + "MOL_WT": 78.11399999999999, + "LOGP": 1.6866, + "TPSA": 0.0, + "POPULARITY": 15.0, + "PROTECTED": "FALSE", + "SMILES": "c1ccccc1", + "INCHIKEY": "UHOVQNZJYSORNB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Thi", - "FULL_NAME": "3-(3-thienyl)-L-Alanine", - "IUPAC_CONDENSED": "3Thi", - "IUPAC": "(2S)-2-amino-3-(thiophen-3-yl)propanoic acid", + "PQ_SYMBOL": "Ph2-Me-bAla", + "FULL_NAME": "3-[(2-Methylphenyl)amino]propanoic acid", + "IUPAC_CONDENSED": "Ph(2-Me)-bAla", + "IUPAC": "3-((2-methylphenyl)amino)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 171.22099999999998, - "LOGP": 0.7025000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 17.9, + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 179.21899999999997, + "LOGP": 1.8816199999999998, + "TPSA": 49.33, + "POPULARITY": 13.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccsc1))C(=O)O", - "INCHIKEY": "VOIZSAUUYAGTMS-LURJTMIESA-N" + "SMILES": "N(c1(ccccc1C))CCC(=O)O", + "INCHIKEY": "HCXWJUKTMCSHFJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "2Thi", - "FULL_NAME": "3-(2-thienyl)-L-Alanine", - "IUPAC_CONDENSED": "2Thi", - "IUPAC": "(2S)-2-amino-3-(thiophen-2-yl)propanoic acid", + "PQ_SYMBOL": "Ph4-Me-bAla", + "FULL_NAME": "3-p-Tolylamino-propionic acid", + "IUPAC_CONDENSED": "Ph(4-Me)-bAla", + "IUPAC": "3-((4-methylphenyl)amino)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 171.22099999999998, - "LOGP": 0.7025000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 30.6, + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 179.21899999999997, + "LOGP": 1.8816199999999998, + "TPSA": 49.33, + "POPULARITY": 12.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccs1))C(=O)O", - "INCHIKEY": "WTOFYLAWDLQMBZ-LURJTMIESA-N" + "SMILES": "N(c1(ccc(C)cc1))CCC(=O)O", + "INCHIKEY": "RPXQLBYEQLJBTB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Thr_PO3H2", - "FULL_NAME": "O-Phospho-L-Threonine, (2S,3R)-O-Phosphothreonine", - "IUPAC_CONDENSED": "Thr(PO3H2)", - "IUPAC": "(2R,3S)-3-amino-4-hydroxy-4-oxobutan-2-yl dihydrogen phosphate", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 199.099, - "LOGP": -1.1039000000000005, - "TPSA": 130.07999999999998, - "POPULARITY": 49.5, + "PQ_SYMBOL": "PhNHCO-Val", + "FULL_NAME": "(2S)-3-methyl-2-(phenylcarbamoylamino)butanoic acid", + "IUPAC_CONDENSED": "PhNHCO-Val", + "IUPAC": "(2S)-3-methyl-2-(phenylcarbamoylamino)butanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 236.271, + "LOGP": 1.9172999999999998, + "TPSA": 78.43, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)O", - "INCHIKEY": "USRGIUJOYOXOQJ-GBXIJSLDSA-N" + "SMILES": "c1ccc(cc1)NC(=O)N[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "IIJAEFRNONKHQP-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Trp_6OH", - "FULL_NAME": "6-Hydroxy-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(6-OH)", - "IUPAC": "(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 220.22799999999998, - "LOGP": 0.8279000000000003, - "TPSA": 99.34000000000002, - "POPULARITY": 21.8, + "PQ_SYMBOL": "PhOCO-Val", + "FULL_NAME": "(2S)-3-methyl-2-(phenoxycarbonylamino)butanoic acid", + "IUPAC_CONDENSED": "PhOCO-Val", + "IUPAC": "(2S)-3-methyl-2-phenoxycarbonylaminobutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 237.25499999999997, + "LOGP": 1.8841999999999997, + "TPSA": 75.63, + "POPULARITY": 12.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c[nH]c1(cc(O)ccc12)))C(=O)O", - "INCHIKEY": "NXANGIZFHQQBCC-VIFPVBQESA-N" + "SMILES": "c1ccc(cc1)OC(=O)N[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "HVJMEAOTIUMIBJ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Tyr_3NH2", - "FULL_NAME": "3-Amino-L-Tyrosine", - "IUPAC_CONDENSED": "Tyr(3-NH2)", - "IUPAC": "(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 196.20599999999996, - "LOGP": -0.07120000000000015, - "TPSA": 109.57000000000001, - "POPULARITY": 23.2, + "PQ_SYMBOL": "Phe-CH2Cl", + "FULL_NAME": "Phenylalanine chloromethyl", + "IUPAC_CONDENSED": "Phe-CH2Cl", + "IUPAC": "(3S)-3-amino-1-chloro-4-phenylbutan-2-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 197.66500000000005, + "LOGP": 1.3643, + "TPSA": 43.09, + "POPULARITY": 16.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)c(N)c1))C(=O)O", - "INCHIKEY": "POGSZHUEECCEAP-ZETCQYMHSA-N" + "SMILES": "N[C@H](C(=O)CCl)Cc1ccccc1", + "INCHIKEY": "CNNSBPMDYXZFTQ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Tza", - "FULL_NAME": "3-(4-Thiazolyl)-L-Alanine", - "IUPAC_CONDENSED": "Tza", - "IUPAC": "(2S)-2-amino-3-(thiazol-4-yl)propanoic acid", + "PQ_SYMBOL": "Phe-Gly", + "FULL_NAME": "L-phenylalanylglycine", + "IUPAC_CONDENSED": "Phe-Gly", + "IUPAC": "2-((1S)-1-amino-2-phenylethylcarbonylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 172.209, - "LOGP": 0.09749999999999986, - "TPSA": 76.21, - "POPULARITY": 21, + "ANALOG": "Gly", + "MOL_WT": 222.244, + "LOGP": -0.24280000000000018, + "TPSA": 92.42, + "POPULARITY": 16.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cscn1))C(=O)O", - "INCHIKEY": "WBZIGVCQRXJYQD-YFKPBYRVSA-N" + "SMILES": "N(C(=O)[C@@H](N)Cc1(ccccc1))CC(=O)O", + "INCHIKEY": "GLUBLISJVJFHQS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Aad", - "FULL_NAME": "(2S)-2-Aminohexanedioic acid", - "IUPAC_CONDENSED": "Aad", - "IUPAC": "(2S)-2-aminohexanedioic acid", + "PQ_SYMBOL": "Phe-Gly-Gly", + "FULL_NAME": "L-phenylalanylglycylglycine", + "IUPAC_CONDENSED": "Phe-Gly-Gly", + "IUPAC": "2-((1S)-1-amino-2-phenylethylcarbonylaminomethylcarbonylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 279.296, + "LOGP": -1.1265999999999983, + "TPSA": 121.52, + "POPULARITY": 14.1, + "PROTECTED": "TRUE", + "SMILES": "N(C(=O)CNC(=O)[C@@H](N)Cc1(ccccc1))CC(=O)O", + "INCHIKEY": "NAXPHWZXEXNDIW-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Phe-Me", + "FULL_NAME": "Phenylalanine methyl", + "IUPAC_CONDENSED": "Phe-Me", + "IUPAC": "(3S)-3-amino-4-phenylbutan-2-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 161.15699999999998, - "LOGP": -0.3468000000000003, - "TPSA": 100.62000000000002, - "POPULARITY": 32.8, + "MOL_WT": 163.22, + "LOGP": 1.1454, + "TPSA": 43.09, + "POPULARITY": 12.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCC(=O)O)C(=O)O", - "INCHIKEY": "OYIFNHCXNCRBQI-BYPYZUCNSA-N" + "SMILES": "N[C@H](C(=O)C)Cc1ccccc1", + "INCHIKEY": "RTUDQBPZFFIRAD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phg", - "FULL_NAME": "D-2-Phenylglycine", - "IUPAC_CONDENSED": "D-Phg", - "IUPAC": "(2R)-2-amino-2-phenylacetic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "Phe-NH2", + "FULL_NAME": "PHENYLALANINE AMIDE", + "IUPAC_CONDENSED": "Phe-NH2", + "IUPAC": "(2S)-2-amino-3-phenylpropanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 151.16499999999996, - "LOGP": 0.7710000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 32.4, + "MOL_WT": 164.208, + "LOGP": 0.04170000000000007, + "TPSA": 69.11, + "POPULARITY": 26.6, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)N)Cc1ccccc1", + "INCHIKEY": "OBSIQMZKFXFYLV-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Phe-OBn", + "FULL_NAME": "L-Phenylalanine benzyl ester", + "IUPAC_CONDENSED": "Phe-OBn", + "IUPAC": "benzyl (2S)-2-amino-3-phenylpropanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 255.31699999999995, + "LOGP": 2.2998000000000003, + "TPSA": 52.32000000000001, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1))C(=O)O", - "INCHIKEY": "ZGUNAGUHMKGQNY-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc2(ccccc2))C(=O)OCc1ccccc1", + "INCHIKEY": "FPRSPUHXEPWUBZ-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "D-Tyr_Me", - "FULL_NAME": "O-Methyl-D-Tyrosine", - "IUPAC_CONDENSED": "D-Tyr(Me)", - "IUPAC": "(2R)-2-amino-3-(4-methoxyphenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.218, - "LOGP": 0.6496, - "TPSA": 72.55, - "POPULARITY": 21, + "PQ_SYMBOL": "Phe-OEt", + "FULL_NAME": "ethyl (2S)-2-amino-3-phenylpropanoate", + "IUPAC_CONDENSED": "Phe-OEt", + "IUPAC": "ethyl (2S)-2-amino-3-phenylpropanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 193.24600000000004, + "LOGP": 1.1194999999999997, + "TPSA": 52.32000000000001, + "POPULARITY": 13.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OC)cc1))C(=O)O", - "INCHIKEY": "GEYBMYRBIABFTA-SECBINFHSA-N" + "SMILES": "N[C@H](C(=O)OCC)Cc1ccccc1", + "INCHIKEY": "CJGXMNONHNZEQQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Gly_allyl", - "FULL_NAME": "D-Allylglycine", - "IUPAC_CONDENSED": "D-Gly(allyl)", - "IUPAC": "(2R)-2-aminopent-4-enoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 115.13199999999999, - "LOGP": -0.025600000000000345, - "TPSA": 63.32000000000001, - "POPULARITY": 20.2, + "PQ_SYMBOL": "Phe-OMe", + "FULL_NAME": "L-Phenylalanine methyl ester", + "IUPAC_CONDENSED": "Phe-OMe", + "IUPAC": "methyl (2S)-2-amino-3-phenylpropanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 179.21900000000002, + "LOGP": 0.7293999999999992, + "TPSA": 52.32000000000001, + "POPULARITY": 30.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC=C)C(=O)O", - "INCHIKEY": "WNNNWFKQCKFSDK-SCSAIBSYSA-N" + "SMILES": "N[C@H](C(=O)OC)Cc1ccccc1", + "INCHIKEY": "VSDUZFOSJDMAFZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_2CN", - "FULL_NAME": "2-Cyano-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2-CN)", - "IUPAC": "(2R)-2-amino-3-(2-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe-Phe", + "FULL_NAME": "L-phenylalanyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe-Phe", + "IUPAC": "(2S)-2-((1S)-1-amino-2-phenylethylcarbonylamino)-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 190.20199999999997, - "LOGP": 0.5126799999999998, - "TPSA": 87.11, - "POPULARITY": 7.3, + "MOL_WT": 312.3690000000001, + "LOGP": 1.3684999999999987, + "TPSA": 92.42, + "POPULARITY": 12.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1C#N))C(=O)O", - "INCHIKEY": "OCDHPLVCNWBKJN-SECBINFHSA-N" + "SMILES": "N(C(=O)[C@@H](N)Cc1(ccccc1))[C@@H](Cc2(ccccc2))C(=O)O", + "INCHIKEY": "GKZIWHRNKRBEOH-HOTGVXAUSA-N" }, { - "PQ_SYMBOL": "D-Dip", - "FULL_NAME": "3,3-Diphenyl-D-Alanine", - "IUPAC_CONDENSED": "D-Dip", - "IUPAC": "(2R)-2-amino-3,3-diphenylpropanoic acid", + "PQ_SYMBOL": "Phe-al", + "FULL_NAME": "(2S)-2-amino-3-phenylpropanal", + "IUPAC_CONDENSED": "Phe-al", + "IUPAC": "(2S)-2-amino-3-phenylpropanal", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 149.19299999999998, + "LOGP": 0.7552999999999994, + "TPSA": 43.09, + "POPULARITY": 31.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C=O)Cc1ccccc1", + "INCHIKEY": "CQIUZHAQYHXKRY-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Phe-ol", + "FULL_NAME": "L-PHENYLALANINOL", + "IUPAC_CONDENSED": "Phe-ol", + "IUPAC": "(2S)-2-amino-3-phenylpropan-1-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 151.209, + "LOGP": 0.5486999999999999, + "TPSA": 46.25, + "POPULARITY": 27.6, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](CO)Cc1ccccc1", + "INCHIKEY": "STVVMTBJNDTZBF-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Phe_22carboxyethyl", + "FULL_NAME": "(S)-2-amino-3-(2-(2-carboxyethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-2-carboxyethyl)", + "IUPAC": "(2S)-2-amino-3-(2-(3-hydroxy-3-oxopropyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 241.29, - "LOGP": 2.2304, - "TPSA": 63.32000000000001, - "POPULARITY": 19, + "MOL_WT": 237.25499999999994, + "LOGP": 0.6582, + "TPSA": 100.62000000000002, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(c1(ccccc1))c2(ccccc2))C(=O)O", - "INCHIKEY": "PECGVEGMRUZOML-CQSZACIVSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1CCC(=O)O))C(=O)O", + "INCHIKEY": "HSCGHCLQBODYBD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_2Me", - "FULL_NAME": "2-Methyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2-Me)", - "IUPAC": "(2R)-2-amino-3-(2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_23_45tetraF", + "FULL_NAME": "(S)-2-Amino-3-(2,3,4,5-tetrafluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,3,4,5-tetraF)", + "IUPAC": "(2S)-2-amino-3-(2,3,4,5-tetrafluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.9494199999999999, + "MOL_WT": 237.15199999999996, + "LOGP": 1.1974000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 16.6, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1C))C(=O)O", - "INCHIKEY": "NHBKDLSKDKUGSB-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)c(F)c(F)c1F))C(=O)O", + "INCHIKEY": "XPEAYFZWBKHVDF-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "D-Gly_thien2yl", - "FULL_NAME": "D-alpha-(2-Thienyl)glycine", - "IUPAC_CONDENSED": "D-Gly(thien-2-yl)", - "IUPAC": "(2S)-2-amino-2-(thiophen-2-yl)acetic acid", + "PQ_SYMBOL": "Phe_23_56tetraF", + "FULL_NAME": "(2S)-2-amino-3-(2,3,5,6-tetrafluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,3,5,6-tetraF)", + "IUPAC": "(2S)-2-amino-3-(2,3,5,6-tetrafluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 157.194, - "LOGP": 0.8325000000000002, + "ANALOG": "Phe", + "MOL_WT": 237.152, + "LOGP": 1.1974000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 7.2, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccs1))C(=O)O", - "INCHIKEY": "XLMSKXASROPJNG-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(c(F)c(F)cc(F)c1F))C(=O)O", + "INCHIKEY": "JFDDIQNKNLUINS-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Phe_2OH", - "FULL_NAME": "2-Hydroxy-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2-OH)", - "IUPAC": "(2R)-2-amino-3-(2-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_23_56tetraMe", + "FULL_NAME": "(S)-2-amino-3-(2,3,5,6-tetramethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,3,5,6-tetraMe)", + "IUPAC": "(2S)-2-amino-3-(2,3,5,6-tetramethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 181.19099999999997, - "LOGP": 0.3466, - "TPSA": 83.55, - "POPULARITY": 7.9, + "ANALOG": "Phe", + "MOL_WT": 221.29999999999995, + "LOGP": 1.8746800000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1O))C(=O)O", - "INCHIKEY": "WRFPVMFCRNYQNR-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(c(C)c(C)cc(C)c1C))C(=O)O", + "INCHIKEY": "XTWCLJMKYNOOMH-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-Phe_3CN", - "FULL_NAME": "3-Cyano-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-CN)", - "IUPAC": "(2R)-2-amino-3-(3-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_23diCO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)phthalic acid", + "IUPAC_CONDENSED": "Phe(2,3-diCO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzene-1,2-dicarboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 190.20199999999997, - "LOGP": 0.5126800000000002, - "TPSA": 87.11, - "POPULARITY": 7.5, + "MOL_WT": 253.20999999999995, + "LOGP": 0.03739999999999977, + "TPSA": 137.92000000000002, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(C#N)c1))C(=O)O", - "INCHIKEY": "ZHUOMTMPTNZOJE-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(cccc(C(=O)O)c1C(=O)O))C(=O)O", + "INCHIKEY": "JUZYXEOXTGILKZ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-3Thi", - "FULL_NAME": "3-(3-Thienyl)-D-Alanine", - "IUPAC_CONDENSED": "D-3Thi", - "IUPAC": "(2R)-2-amino-3-(thiophen-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_23diCl", + "FULL_NAME": "(S)-2-amino-3-(2,3-dichlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,3-diCl)", + "IUPAC": "(2S)-2-amino-3-(2,3-dichlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 171.22099999999998, - "LOGP": 0.7025000000000001, + "MOL_WT": 234.08199999999997, + "LOGP": 1.9478000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 10.5, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccsc1))C(=O)O", - "INCHIKEY": "VOIZSAUUYAGTMS-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(cccc(Cl)c1Cl))C(=O)O", + "INCHIKEY": "NVDAAIHKUHFKOL-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Gly_thien3yl", - "FULL_NAME": "D-alpha-(3-Thienyl)glycine", - "IUPAC_CONDENSED": "D-Gly(thien-3-yl)", - "IUPAC": "(2R)-2-amino-2-(thiophen-3-yl)acetic acid", + "PQ_SYMBOL": "Phe_23diF", + "FULL_NAME": "(S)-2-amino-3-(2,3-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,3-diF)", + "IUPAC": "(2S)-2-amino-3-(2,3-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 157.194, - "LOGP": 0.8325000000000002, + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, "TPSA": 63.32000000000001, - "POPULARITY": 5.4, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccsc1))C(=O)O", - "INCHIKEY": "BVGBBSAQOQTNGF-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(cccc(F)c1F))C(=O)O", + "INCHIKEY": "KSUXKFDPNKLPHX-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Phe_4CN", - "FULL_NAME": "4-Cyano-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-CN)", - "IUPAC": "(2R)-2-amino-3-(4-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_23diMe", + "FULL_NAME": "(S)-2-amino-3-(2,3-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,3-diMe)", + "IUPAC": "(2S)-2-amino-3-(2,3-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 190.202, - "LOGP": 0.5126800000000002, - "TPSA": 87.11, - "POPULARITY": 15.9, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(C#N)cc1))C(=O)O", - "INCHIKEY": "KWIPUXXIFQQMKN-SECBINFHSA-N" + "MOL_WT": 193.24599999999995, + "LOGP": 1.25784, + "TPSA": 63.32000000000001, + "POPULARITY": 6.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccc(C)c1C))C(=O)O", + "INCHIKEY": "YOOQLMVNYYJZEI-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_4Me", - "FULL_NAME": "4-Methyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-Me)", - "IUPAC": "(2R)-2-amino-3-(4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_23diMe_4OMe", + "FULL_NAME": "(S)-2-amino-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,3-diMe,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.9494199999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 14.8, + "ANALOG": "Tyr", + "MOL_WT": 223.27199999999996, + "LOGP": 1.2664399999999998, + "TPSA": 72.55, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(C)cc1))C(=O)O", - "INCHIKEY": "DQLHSFUMICQIMB-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)c(C)c1C))C(=O)O", + "INCHIKEY": "XOXKSLGPWZNSBO-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_4tBu", - "FULL_NAME": "4-tert-Butyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-tBu)", - "IUPAC": "(2R)-2-amino-3-(4-(tert-butyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_23diOMe", + "FULL_NAME": "(S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,3-diOMe)", + "IUPAC": "(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 221.29999999999995, - "LOGP": 1.9385000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 9.5, + "ANALOG": "Tyr", + "MOL_WT": 225.24399999999994, + "LOGP": 0.6581999999999999, + "TPSA": 81.78, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)C(C)(C)C))C(=O)O", - "INCHIKEY": "CSJZKSXYLTYFPU-LLVKDONJSA-N" + "SMILES": "N[C@@H](Cc1(cccc(OC)c1OC))C(=O)O", + "INCHIKEY": "JVBIWFOSWSUQAY-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Tza", - "FULL_NAME": "3-(4-Thiazoyl)-D-Alanine", - "IUPAC_CONDENSED": "D-Tza", - "IUPAC": "(2R)-2-amino-3-(thiazol-4-yl)propanoic acid", + "PQ_SYMBOL": "Phe_24_5triF", + "FULL_NAME": "(S)-2-Amino-3-(2,4,5-trifluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,4,5-triF)", + "IUPAC": "(2S)-2-amino-3-(2,4,5-trifluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 172.209, - "LOGP": 0.09749999999999986, - "TPSA": 76.21, + "MOL_WT": 219.16199999999998, + "LOGP": 1.0583000000000002, + "TPSA": 63.32000000000001, "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cscn1))C(=O)O", - "INCHIKEY": "WBZIGVCQRXJYQD-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)c(F)cc1F))C(=O)O", + "INCHIKEY": "SWJFYJHCOWRRLR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Trp_5OMe", - "FULL_NAME": "5-Methoxy-D-Tryptophan", - "IUPAC_CONDENSED": "D-Trp(5-OMe)", - "IUPAC": "(2R)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_24_5triMe", + "FULL_NAME": "2,4,5-Trimethyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2,4,5-triMe)", + "IUPAC": "(2S)-2-amino-3-(2,4,5-trimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 234.25499999999997, - "LOGP": 1.1309, - "TPSA": 88.34000000000002, - "POPULARITY": 5.3, + "ANALOG": "Phe", + "MOL_WT": 207.27299999999997, + "LOGP": 1.5662600000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(c[nH]c1(ccc(OC)cc12)))C(=O)O", - "INCHIKEY": "KVNPSKDDJARYKK-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)c(C)cc1C))C(=O)O", + "INCHIKEY": "HWBNGCUVGLKXNP-NSHDSACASA-N" }, { - "PQ_SYMBOL": "D-Abu", - "FULL_NAME": "D-2-Aminobutyric acid", - "IUPAC_CONDENSED": "D-Abu", - "IUPAC": "(2R)-2-aminobutanoic acid", + "PQ_SYMBOL": "Phe_24_6triF", + "FULL_NAME": "2,4,6-trifluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2,4,6-triF)", + "IUPAC": "(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 103.12099999999998, - "LOGP": -0.19170000000000004, + "ANALOG": "Phe", + "MOL_WT": 219.16199999999998, + "LOGP": 1.0583000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 45.1, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC)C(=O)O", - "INCHIKEY": "QWCKQJZIFLGMSD-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(c(F)cc(F)cc1F))C(=O)O", + "INCHIKEY": "FFQWNGIXCCSUNO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Nle_Me", - "FULL_NAME": "(R)-2-Aminoheptanoic acid", - "IUPAC_CONDENSED": "D-Nle(Me)", - "IUPAC": "(2R)-2-aminoheptanoic acid", + "PQ_SYMBOL": "Phe_24diCl", + "FULL_NAME": "2,4-Dichloro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2,4-diCl)", + "IUPAC": "(2S)-2-amino-3-(2,4-dichlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.9785999999999997, + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 14.8, + "POPULARITY": 7.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCC)C(=O)O", - "INCHIKEY": "RDFMDVXONNIGBC-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1Cl))C(=O)O", + "INCHIKEY": "GWHQTNKPTXDNRM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Cha", - "FULL_NAME": "3-Cyclohexyl-D-Alanine, D-Cyclohexanealanine, D-Ace", - "IUPAC_CONDENSED": "D-Cha", - "IUPAC": "(2R)-2-amino-3-cyclohexylpropanoic acid", + "PQ_SYMBOL": "Phe_24diF", + "FULL_NAME": "(2S)-2-amino-3-(2,4-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,4-diF)", + "IUPAC": "(2S)-2-amino-3-(2,4-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 171.24, - "LOGP": 1.3687, + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, "TPSA": 63.32000000000001, - "POPULARITY": 35.9, + "POPULARITY": 12.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC1(CCCCC1))C(=O)O", - "INCHIKEY": "ORQXBVXKBGUSBA-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1F))C(=O)O", + "INCHIKEY": "UEFLPVKMPDEMFW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-1Nal", - "FULL_NAME": "3-(1-Naphthyl)-D-Alanine", - "IUPAC_CONDENSED": "D-1Nal", - "IUPAC": "(2R)-2-amino-3-(naphthalen-1-yl)propanoic acid", + "PQ_SYMBOL": "Phe_24diF_3CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-2,6-difluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2,4-diF,3-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2,6-difluorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 215.25199999999998, - "LOGP": 1.7942, - "TPSA": 63.32000000000001, - "POPULARITY": 17.8, + "MOL_WT": 245.18099999999995, + "LOGP": 0.6174000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc2(ccccc12)))C(=O)O", - "INCHIKEY": "OFYAYGJCPXRNBL-GFCCVEGCSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(C(=O)O)c1F))C(=O)O", + "INCHIKEY": "ODFXBHCQEVUFAQ-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-aThr", - "FULL_NAME": "D-Allothreonine, (2R,3R)-Allothreonine", - "IUPAC_CONDENSED": "D-aThr", - "IUPAC": "(2R,3R)-2-amino-3-hydroxybutanoic acid", + "PQ_SYMBOL": "Phe_24diF_5CO2H", + "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2,4-difluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2,4-diF,5-CO2H)", + "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2,4-difluorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 119.11999999999999, - "LOGP": -1.2209, - "TPSA": 83.55, - "POPULARITY": 41.9, + "ANALOG": "Phe", + "MOL_WT": 245.18099999999995, + "LOGP": 0.6174000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H]([C@H](O)C)C(=O)O", - "INCHIKEY": "AYFVYJQAPQTCCC-PWNYCUMCSA-N" + "SMILES": "N[C@@H](Cc1(cc(C(=O)O)c(F)cc1F))C(=O)O", + "INCHIKEY": "BMNQNSFRESQUQO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_3Me", - "FULL_NAME": "3-Methyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-Me)", - "IUPAC": "(2R)-2-amino-3-(3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_24diMe", + "FULL_NAME": "2,4-Dimethyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2,4-diMe)", + "IUPAC": "(2S)-2-amino-3-(2,4-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.9494199999999999, + "MOL_WT": 193.24599999999995, + "LOGP": 1.25784, "TPSA": 63.32000000000001, - "POPULARITY": 11.3, + "POPULARITY": 10.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(C)c1))C(=O)O", - "INCHIKEY": "JZRBSTONIYRNRI-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)cc1C))C(=O)O", + "INCHIKEY": "ZEWXVRJSLTXWON-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_bSOH", - "FULL_NAME": "D-Threo-3-Phenylserine", - "IUPAC_CONDENSED": "D-Phe(bS-OH)", - "IUPAC": "(2R,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid", + "PQ_SYMBOL": "Phe_24diNO2", + "FULL_NAME": "2,4-Dinitro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2,4-diNO2)", + "IUPAC": "(2S)-2-amino-3-(2,4-dinitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 181.19099999999997, - "LOGP": 0.13190000000000007, - "TPSA": 83.55, - "POPULARITY": 13.9, + "MOL_WT": 255.18599999999995, + "LOGP": 0.45739999999999975, + "TPSA": 149.6, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H]([C@@H](O)c1(ccccc1))C(=O)O", - "INCHIKEY": "VHVGNTVUSQUXPS-SFYZADRCSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1[N+](=O)[O-])[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "LLVUHQYJZJUDAM-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Cys_Bn", - "FULL_NAME": "S-Benzyl-D-Cysteine", - "IUPAC_CONDENSED": "D-Cys(Bn)", - "IUPAC": "(2S)-2-amino-3-(benzylsulfanyl)propanoic acid", + "PQ_SYMBOL": "Phe_24diOMe", + "FULL_NAME": "(2S)-2-amino-3-(2,4-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,4-diOMe)", + "IUPAC": "(2S)-2-amino-3-(2,4-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 211.286, - "LOGP": 1.3317, - "TPSA": 63.32000000000001, - "POPULARITY": 12.1, + "ANALOG": "Tyr", + "MOL_WT": 225.24399999999997, + "LOGP": 0.6581999999999999, + "TPSA": 81.78, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CSCc1(ccccc1))C(=O)O", - "INCHIKEY": "GHBAYRBVXCRIHT-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)cc1OC))C(=O)O", + "INCHIKEY": "FATCEKMZLXXPPE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Bip", - "FULL_NAME": "4-Phenyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Bip", - "IUPAC": "(2R)-2-amino-3-(4-phenylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_25diCO2H", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)terephthalic acid", + "IUPAC_CONDENSED": "Phe(2,5-diCO2H)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzene-1,4-dicarboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 241.29, - "LOGP": 2.308, - "TPSA": 63.32000000000001, - "POPULARITY": 17.3, + "MOL_WT": 253.20999999999995, + "LOGP": 0.03739999999999977, + "TPSA": 137.92000000000002, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)c2(ccccc2)))C(=O)O", - "INCHIKEY": "JCZLABDVDPYLRZ-CQSZACIVSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1C(=O)O)C(=O)O))C(=O)O", + "INCHIKEY": "JWPJTBJZZSTIPV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Val_3Me", - "FULL_NAME": "3-Methyl-D-Valine", - "IUPAC_CONDENSED": "D-Val(3-Me)", - "IUPAC": "(2R)-2-amino-3,3-dimethylbutanoic acid", + "PQ_SYMBOL": "Phe_25diCl", + "FULL_NAME": "(S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,5-diCl)", + "IUPAC": "(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 131.17499999999998, - "LOGP": 0.44439999999999985, + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478, "TPSA": 63.32000000000001, - "POPULARITY": 19.4, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(C)(C)C)C(=O)O", - "INCHIKEY": "NPDBDJFLKKQMCM-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1Cl))C(=O)O", + "INCHIKEY": "SDKIMTATYJGPBJ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Chg", - "FULL_NAME": "D-Cyclohexylglycine", - "IUPAC_CONDENSED": "D-Chg", - "IUPAC": "(2R)-2-amino-2-cyclohexylacetic acid", + "PQ_SYMBOL": "Phe_25diF", + "FULL_NAME": "(S)-2-amino-3-(2,5-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,5-diF)", + "IUPAC": "(2S)-2-amino-3-(2,5-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 157.21300000000002, - "LOGP": 0.9785999999999997, + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, "TPSA": 63.32000000000001, - "POPULARITY": 20.1, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C1(CCCCC1))C(=O)O", - "INCHIKEY": "WAMWSIDTKSNDCU-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)ccc1F))C(=O)O", + "INCHIKEY": "YHYQITHAFYELNW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Cit", - "FULL_NAME": "D-Citrulline", - "IUPAC_CONDENSED": "D-Cit", - "IUPAC": "(2R)-2-amino-5-(carbamoylamino)pentanoic acid", + "PQ_SYMBOL": "Phe_25diOMe", + "FULL_NAME": "(S)-2-amino-3-(2,5-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,5-diOMe)", + "IUPAC": "(2S)-2-amino-3-(2,5-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 175.188, - "LOGP": -1.1531999999999991, - "TPSA": 118.44000000000001, - "POPULARITY": 16.2, + "ANALOG": "Tyr", + "MOL_WT": 225.24399999999997, + "LOGP": 0.6581999999999999, + "TPSA": 81.78, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCNC(=O)N)C(=O)O", - "INCHIKEY": "RHGKLRLOHDJJDR-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(cc(OC)ccc1OC))C(=O)O", + "INCHIKEY": "CKBYDXAFHYVJPV-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Ala_cPent", - "FULL_NAME": "3-Cyclopentane-D-Alanine", - "IUPAC_CONDENSED": "D-Ala(cPent)", - "IUPAC": "(2R)-2-amino-3-cyclopentylpropanoic acid", + "PQ_SYMBOL": "Phe_26diCl", + "FULL_NAME": "Phe(2,6-diCl)", + "IUPAC_CONDENSED": "Phe(2,6-diCl)", + "IUPAC": "(2S)-2-azaniumyl-3-(2,6-dichlorophenyl)propanoate", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 157.21300000000002, - "LOGP": 0.9785999999999997, + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478, "TPSA": 63.32000000000001, - "POPULARITY": 8.2, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC1(CCCC1))C(=O)O", - "INCHIKEY": "KDYAKYRBGLKMAK-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(c(Cl)cccc1Cl))C(=O)O", + "INCHIKEY": "LWFYNRYRKMEIIJ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Sec", - "FULL_NAME": "3-Selenyl-D-Alanine", - "IUPAC_CONDENSED": "D-Sec", - "IUPAC": "(2S)-2-amino-3-selanylpropanoic acid", + "PQ_SYMBOL": "Phe_26diF", + "FULL_NAME": "(S)-2-amino-3-(2,6-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,6-diF)", + "IUPAC": "(2S)-2-amino-3-(2,6-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 168.054, - "LOGP": -1.2826000000000002, + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, "TPSA": 63.32000000000001, - "POPULARITY": 2.1, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C[SeH])C(=O)O", - "INCHIKEY": "ZKZBPNGNEQAJSX-UWTATZPHSA-N" + "POPULARITY": 8.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(c(F)cccc1F))C(=O)O", + "INCHIKEY": "RFOVYDPRGDZBLJ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-nTyr", - "FULL_NAME": "4-Hydroxy-D-Phenylglycine", - "IUPAC_CONDENSED": "D-nTyr", - "IUPAC": "(2R)-2-amino-2-(4-hydroxyphenyl)acetic acid", + "PQ_SYMBOL": "Phe_26diMe", + "FULL_NAME": "(2S)-2-amino-3-(2,6-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,6-diMe)", + "IUPAC": "(2S)-2-amino-3-(2,6-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 167.16399999999996, - "LOGP": 0.4766, - "TPSA": 83.55, - "POPULARITY": 34.5, + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.2578400000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 17.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(O)cc1))C(=O)O", - "INCHIKEY": "LJCWONGJFPCTTL-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(c(C)cccc1C))C(=O)O", + "INCHIKEY": "VEQOZHOWFAVBOO-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Dab", - "FULL_NAME": "(R)-2,4-Diaminobutanoic acid", - "IUPAC_CONDENSED": "D-Dab", - "IUPAC": "(2R)-2,4-diaminobutanoic acid", + "PQ_SYMBOL": "Phe_26diMe_4CONH2", + "FULL_NAME": "(S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,6-diMe,4-CONH2)", + "IUPAC": "(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 118.13599999999998, - "LOGP": -1.2528999999999997, - "TPSA": 89.34, - "POPULARITY": 36.8, + "ANALOG": "Phe", + "MOL_WT": 236.27099999999996, + "LOGP": 0.3567400000000001, + "TPSA": 106.41000000000001, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCN)C(=O)O", - "INCHIKEY": "OGNSCSPNOLGXSM-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(c(C)cc(cc1C)C(=O)N))C(=O)O", + "INCHIKEY": "BUKDMWMYQQXMQS-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Dap", - "FULL_NAME": "3-Amino-D-Alanine, (R)-2,3-Diaminopropionic acid", - "IUPAC_CONDENSED": "D-Dap", - "IUPAC": "(2R)-2,3-diaminopropanoic acid", + "PQ_SYMBOL": "Phe_26diMe_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4-chloro-2,6-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,6-diMe,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-2,6-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 104.10899999999998, - "LOGP": -1.6429999999999998, - "TPSA": 89.34, - "POPULARITY": 35.6, + "ANALOG": "Phe", + "MOL_WT": 227.69099999999997, + "LOGP": 1.9112400000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CN)C(=O)O", - "INCHIKEY": "PECYZEOJVXMISF-UWTATZPHSA-N" + "SMILES": "N[C@@H](Cc1(c(C)cc(Cl)cc1C))C(=O)O", + "INCHIKEY": "DFQWQVBCIGVEKN-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Ala_2furyl", - "FULL_NAME": "3-(2-Furyl)-D-Alanine", - "IUPAC_CONDENSED": "D-Ala(2-furyl)", - "IUPAC": "(2R)-2-amino-3-(furan-2-yl)propanoic acid", + "PQ_SYMBOL": "Phe_26diMe_4NH2", + "FULL_NAME": "(S)-2-amino-3-(4-amino-2,6-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,6-diMe,4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-amino-2,6-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 155.15299999999996, - "LOGP": 0.23399999999999993, - "TPSA": 76.46, - "POPULARITY": 6.9, + "MOL_WT": 208.261, + "LOGP": 0.8400400000000003, + "TPSA": 89.34, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccco1))C(=O)O", - "INCHIKEY": "RXZQHZDTHUUJQJ-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(c(C)cc(N)cc1C))C(=O)O", + "INCHIKEY": "TWGNFJVGFVYEFS-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Nar", - "FULL_NAME": "D-Norarginine", - "IUPAC_CONDENSED": "D-Nar", - "IUPAC": "(2R)-2-amino-4-(((amino)(imino)methyl)amino)butanoic acid", + "PQ_SYMBOL": "Phe_26diMe_4OMe", + "FULL_NAME": "(2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,6-diMe,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 160.177, - "LOGP": -1.7285299999999992, - "TPSA": 125.22000000000001, - "POPULARITY": 14.9, + "ANALOG": "Tyr", + "MOL_WT": 223.27199999999996, + "LOGP": 1.2664400000000002, + "TPSA": 72.55, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCNC(=N)N)C(=O)O", - "INCHIKEY": "IFPQOXNWLSRZKX-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(c(C)cc(OC)cc1C))C(=O)O", + "INCHIKEY": "QOVSDQLRRGAZIR-NSHDSACASA-N" }, { - "PQ_SYMBOL": "D-Glu_OMe", - "FULL_NAME": "5-Methyl D-glutamate", - "IUPAC_CONDENSED": "D-Glu(OMe)", - "IUPAC": "(2R)-2-amino-4-(methoxycarbonyl)butanoic acid", + "PQ_SYMBOL": "Phe_26diMe_4Pyranose_SSRSR", + "FULL_NAME": "Phe(2,6-diMe,4-Pyranose(SSRSR))", + "IUPAC_CONDENSED": "Phe(2,6-diMe,4-Pyranose(SSRSR))", + "IUPAC": "(2S)-2-amino-3-(2,6-dimethyl-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 161.15699999999998, - "LOGP": -0.6484999999999999, - "TPSA": 89.62000000000002, - "POPULARITY": 9.6, + "ANALOG": "Tyr", + "MOL_WT": 371.3860000000001, + "LOGP": -1.5634599999999979, + "TPSA": 162.70000000000002, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC(=O)OC)C(=O)O", - "INCHIKEY": "ZGEYCCHDTIDZAE-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc2(c(C)cc(O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O))cc2C))C(=O)O", + "INCHIKEY": "MBYZFCMOJZTQMF-MCDJNTACSA-N" }, { - "PQ_SYMBOL": "D-Ala_guanidino", - "FULL_NAME": "3-Carbamimidamido-D-Alanine", - "IUPAC_CONDENSED": "D-Ala(guanidino)", - "IUPAC": "(2R)-2-amino-3-(((amino)(imino)methyl)amino)propanoic acid", + "PQ_SYMBOL": "Phe_26diiPr", + "FULL_NAME": "(S)-2-amino-3-(2,6-diisopropylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2,6-diiPr)", + "IUPAC": "(2S)-2-amino-3-(2,6-bis(propan-2-yl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 146.15, - "LOGP": -2.1186299999999996, - "TPSA": 125.22000000000001, - "POPULARITY": 6, + "ANALOG": "Phe", + "MOL_WT": 249.35399999999996, + "LOGP": 2.8878000000000013, + "TPSA": 63.32000000000001, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CNC(=N)N)C(=O)O", - "INCHIKEY": "XNBJHKABANTVCP-UWTATZPHSA-N" + "SMILES": "N[C@@H](Cc1(c(cccc1C(C)C)C(C)C))C(=O)O", + "INCHIKEY": "YDMAGWQQPAPUMK-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-Hcy", - "FULL_NAME": "Homo-D-Cysteine", - "IUPAC_CONDENSED": "D-Hcy", - "IUPAC": "(2R)-2-amino-4-sulfanylbutanoic acid", + "PQ_SYMBOL": "Phe_2Ac", + "FULL_NAME": "(S)-3-(2-acetylphenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Phe(2-Ac)", + "IUPAC": "(2S)-3-(2-(acetyl)phenyl)-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 135.188, - "LOGP": -0.28180000000000033, - "TPSA": 63.32000000000001, - "POPULARITY": 24.6, + "ANALOG": "Phe", + "MOL_WT": 207.22899999999996, + "LOGP": 0.8435999999999999, + "TPSA": 80.39, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCS)C(=O)O", - "INCHIKEY": "FFFHZYDWPBMWHY-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C(=O)C))C(=O)O", + "INCHIKEY": "LOKIKMDXXPVODH-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-hLeu", - "FULL_NAME": "5-Methyl-D-Norleucine", - "IUPAC_CONDENSED": "D-hLeu", - "IUPAC": "(2R)-2-amino-5-methylhexanoic acid", + "PQ_SYMBOL": "Phe_2Ac_4F", + "FULL_NAME": "(S)-3-(2-acetyl-4-fluorophenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Phe(2-Ac,4-F)", + "IUPAC": "(2S)-3-(2-(acetyl)-4-fluorophenyl)-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 19.7, + "ANALOG": "Phe", + "MOL_WT": 225.21899999999997, + "LOGP": 0.9827000000000001, + "TPSA": 80.39, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC(C)C)C(=O)O", - "INCHIKEY": "FMUMEWVNYMUECA-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1C(=O)C))C(=O)O", + "INCHIKEY": "YZAZKSCQRCDCSC-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_4NH2", - "FULL_NAME": "4-Amino-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-NH2)", - "IUPAC": "(2R)-2-amino-3-(4-aminophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Br", + "FULL_NAME": "2-Bromo-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-Br)", + "IUPAC": "(2S)-2-amino-3-(2-bromophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 180.207, - "LOGP": 0.22319999999999962, - "TPSA": 89.34, - "POPULARITY": 16.2, + "MOL_WT": 244.08799999999997, + "LOGP": 1.4035000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 15.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(N)cc1))C(=O)O", - "INCHIKEY": "CMUHFUGDYMFHEI-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1Br))C(=O)O", + "INCHIKEY": "JFVLNTLXEZDFHW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-hPhe", - "FULL_NAME": "Homo-D-Phenylalanine", - "IUPAC_CONDENSED": "D-hPhe", - "IUPAC": "(2R)-2-amino-4-phenylbutanoic acid", + "PQ_SYMBOL": "Phe_2Br_5Cl", + "FULL_NAME": "2-bromo-5-chloro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-Br,5-Cl)", + "IUPAC": "(2S)-2-amino-3-(2-bromo-5-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 1.0311, + "MOL_WT": 278.533, + "LOGP": 2.0568999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 27.3, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccccc1))C(=O)O", - "INCHIKEY": "JTTHKOPSMAVJFE-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1Br))C(=O)O", + "INCHIKEY": "RYHYLIBAKNJBHR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-hArg", - "FULL_NAME": "Homo-D-Arginine", - "IUPAC_CONDENSED": "D-hArg", - "IUPAC": "(2R)-2-amino-6-(((amino)(imino)methyl)amino)hexanoic acid", + "PQ_SYMBOL": "Phe_2Bz", + "FULL_NAME": "(S)-2-amino-3-(2-benzoylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Bz)", + "IUPAC": "(2S)-2-amino-3-(2-((phenyl)carbonyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 188.231, - "LOGP": -0.9483299999999986, - "TPSA": 125.22000000000001, - "POPULARITY": 13.9, + "ANALOG": "Phe", + "MOL_WT": 269.29999999999995, + "LOGP": 1.872, + "TPSA": 80.39, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC(=N)N)C(=O)O", - "INCHIKEY": "QUOGESRFPZDMMT-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C(=O)c2(ccccc2)))C(=O)O", + "INCHIKEY": "AVEJZVBCQMMMMG-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-Trp_5OH", - "FULL_NAME": "5-Hydroxy-D-Tryptophan", - "IUPAC_CONDENSED": "D-Trp(5-OH)", - "IUPAC": "(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CF3", + "FULL_NAME": "2-Trifluoromethyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-CF3)", + "IUPAC": "(2S)-2-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 220.22799999999998, - "LOGP": 0.8279000000000003, - "TPSA": 99.34000000000002, - "POPULARITY": 9, + "ANALOG": "Phe", + "MOL_WT": 233.18899999999994, + "LOGP": 1.6598000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(c[nH]c1(ccc(O)cc12)))C(=O)O", - "INCHIKEY": "LDCYZAJDBXYCGN-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C(F)(F)F))C(=O)O", + "INCHIKEY": "IOABLDGLYOGEHY-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Hse", - "FULL_NAME": "Homo-D-Serine", - "IUPAC_CONDENSED": "D-Hse", - "IUPAC": "(2R)-2-amino-4-hydroxybutanoic acid", + "PQ_SYMBOL": "Phe_2CF3_4CN", + "FULL_NAME": "(S)-2-amino-3-(4-cyano-2-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CF3,4-CN)", + "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)-2-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -1.2192999999999998, - "TPSA": 83.55, - "POPULARITY": 13.1, + "ANALOG": "Phe", + "MOL_WT": 258.19899999999996, + "LOGP": 1.5314800000000002, + "TPSA": 87.11, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCO)C(=O)O", - "INCHIKEY": "UKAUYVFTDYCKQA-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1C(F)(F)F))C(=O)O", + "INCHIKEY": "AWEOHTMMHAYRST-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Gly_indan2yl", - "FULL_NAME": "D-2-Indanylglycine", - "IUPAC_CONDENSED": "D-Gly(indan-2-yl)", - "IUPAC": "(2R)-2-amino-2-(indan-2-yl)acetic acid", + "PQ_SYMBOL": "Phe_2CF3_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4-chloro-2-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CF3,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-2-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 191.22999999999996, - "LOGP": 0.8132999999999999, + "MOL_WT": 267.63399999999996, + "LOGP": 2.3132, "TPSA": 63.32000000000001, - "POPULARITY": 16.4, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C2(Cc1(ccccc1C2)))C(=O)O", - "INCHIKEY": "GUDHMDVRURNAHL-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1C(F)(F)F))C(=O)O", + "INCHIKEY": "RXPDRKOMXKBBBM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "dI", - "FULL_NAME": "D-Isoleucine, (2R,3S)-Isoleucine", - "IUPAC_CONDENSED": "D-Ile", - "IUPAC": "(2R,3R)-2-amino-3-methylpentanoic acid", + "PQ_SYMBOL": "Phe_2CF3_4NH2", + "FULL_NAME": "(S)-2-amino-3-(4-amino-2-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CF3,4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-amino-2-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ile", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 45.2, + "ANALOG": "Phe", + "MOL_WT": 248.20399999999995, + "LOGP": 1.242, + "TPSA": 89.34, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H]([C@H](C)CC)C(=O)O", - "INCHIKEY": "AGPKZVBTJJNPAG-RFZPGFLSSA-N" + "SMILES": "N[C@@H](Cc1(ccc(N)cc1C(F)(F)F))C(=O)O", + "INCHIKEY": "BGDVXUHUIBQSBF-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Pen", - "FULL_NAME": "D-Penicillamine", - "IUPAC_CONDENSED": "D-Pen", - "IUPAC": "(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid", + "PQ_SYMBOL": "Phe_2CF3_5NH2", + "FULL_NAME": "(S)-2-amino-3-(5-amino-2-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CF3,5-NH2)", + "IUPAC": "(2S)-2-amino-3-(5-amino-2-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 149.215, - "LOGP": 0.1066999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 33.6, + "ANALOG": "Phe", + "MOL_WT": 248.20399999999995, + "LOGP": 1.242, + "TPSA": 89.34, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(C)(C)S)C(=O)O", - "INCHIKEY": "VVNCNSJFMMFHPL-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(cc(N)ccc1C(F)(F)F))C(=O)O", + "INCHIKEY": "SMBXSNYNBPTNKX-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_34diMe", - "FULL_NAME": "3,4-Dimethyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3,4-diMe)", - "IUPAC": "(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2CH2CN", + "FULL_NAME": "(S)-2-amino-3-(2-(cyanomethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CH2CN)", + "IUPAC": "(2S)-2-amino-3-(2-(2-nitriloethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.25784, - "TPSA": 63.32000000000001, - "POPULARITY": 6.1, + "MOL_WT": 204.22899999999996, + "LOGP": 0.7070800000000002, + "TPSA": 87.11, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(C)c(C)c1))C(=O)O", - "INCHIKEY": "PHTDECHKNDJYMG-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1CC#N))C(=O)O", + "INCHIKEY": "DHSDSTJTOQZLPX-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_3OH", - "FULL_NAME": "3-Hydroxy-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-OH)", - "IUPAC": "(2R)-2-amino-3-(3-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2CN", + "FULL_NAME": "2-Cyano-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-CN)", + "IUPAC": "(2S)-2-amino-3-(2-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 181.19099999999997, - "LOGP": 0.3466, - "TPSA": 83.55, - "POPULARITY": 10.7, + "ANALOG": "Phe", + "MOL_WT": 190.20199999999997, + "LOGP": 0.5126799999999998, + "TPSA": 87.11, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(O)c1))C(=O)O", - "INCHIKEY": "JZKXXXDKRQWDET-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C#N))C(=O)O", + "INCHIKEY": "OCDHPLVCNWBKJN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-2Nal", - "FULL_NAME": "3-(2-Naphthyl)-D-Alanine", - "IUPAC_CONDENSED": "D-2Nal", - "IUPAC": "(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CN_3Cl", + "FULL_NAME": "(S)-2-amino-3-(3-chloro-2-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CN,3-Cl)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-2-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 215.25199999999998, - "LOGP": 1.7942, - "TPSA": 63.32000000000001, - "POPULARITY": 39.1, + "MOL_WT": 224.64699999999996, + "LOGP": 1.16608, + "TPSA": 87.11, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(ccc1(ccccc1c2)))C(=O)O", - "INCHIKEY": "JPZXHKDZASGCLU-GFCCVEGCSA-N" + "SMILES": "N[C@@H](Cc1(cccc(Cl)c1C#N))C(=O)O", + "INCHIKEY": "KGFGMPVUCKTCPO-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Tyr_3NO2", - "FULL_NAME": "3-Nitro-D-Tyrosine", - "IUPAC_CONDENSED": "D-Tyr(3-NO2)", - "IUPAC": "(2R)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2CN_3OMe", + "FULL_NAME": "(S)-2-amino-3-(2-cyano-3-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CN,3-OMe)", + "IUPAC": "(2S)-2-amino-3-(3-methoxy-2-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 226.18799999999996, - "LOGP": 0.2547999999999999, - "TPSA": 126.69000000000001, - "POPULARITY": 6.6, + "MOL_WT": 220.22799999999995, + "LOGP": 0.5212800000000002, + "TPSA": 96.34, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(O)c(c1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "FBTSQILOGYXGMD-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(cccc(OC)c1C#N))C(=O)O", + "INCHIKEY": "FMGUFHLHDLZGOZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Nle", - "FULL_NAME": "D-Norleucine", - "IUPAC_CONDENSED": "D-Nle", - "IUPAC": "(2R)-2-aminohexanoic acid", + "PQ_SYMBOL": "Phe_2CN_4CF3", + "FULL_NAME": "(S)-2-amino-3-(2-cyano-4-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CN,4-CF3)", + "IUPAC": "(2S)-2-amino-3-(2-(nitrilomethyl)-4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 131.175, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 42.2, + "ANALOG": "Phe", + "MOL_WT": 258.1989999999999, + "LOGP": 1.5314800000000002, + "TPSA": 87.11, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCC)C(=O)O", - "INCHIKEY": "LRQKBLKVPFOOQJ-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1C#N)C(F)(F)F))C(=O)O", + "INCHIKEY": "SICRQCBHBSNJDP-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Ala_naphth1yl", - "FULL_NAME": "3-Anthracen-9-yl-D-Alanine", - "IUPAC_CONDENSED": "D-Ala(naphth-1-yl)", - "IUPAC": "(2R)-2-amino-3-(anthracen-9-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CN_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4-chloro-2-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CN,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-2-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 265.31199999999995, - "LOGP": 2.947400000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 6.8, + "MOL_WT": 224.647, + "LOGP": 1.16608, + "TPSA": 87.11, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(c1(ccccc1cc3(ccccc23))))C(=O)O", - "INCHIKEY": "MRVJUNXMEDRMRO-MRXNPFEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1C#N))C(=O)O", + "INCHIKEY": "ZBRQGMCXRUTKAL-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Nva", - "FULL_NAME": "D-Norvaline", - "IUPAC_CONDENSED": "D-Nva", - "IUPAC": "(2R)-2-aminopentanoic acid", + "PQ_SYMBOL": "Phe_2CN_4NO2", + "FULL_NAME": "(S)-2-amino-3-(2-cyano-4-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CN,4-NO2)", + "IUPAC": "(2S)-2-amino-3-(2-(nitrilomethyl)-4-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 117.14799999999998, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 25, + "ANALOG": "Phe", + "MOL_WT": 235.19899999999996, + "LOGP": 0.42087999999999987, + "TPSA": 130.25, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC)C(=O)O", - "INCHIKEY": "SNDPXSYFESPGGJ-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1C#N)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "ZEUOKIZXIYRENH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Ser_Ac", - "FULL_NAME": "O-Acetyl-D-Serine", - "IUPAC_CONDENSED": "D-Ser(Ac)", - "IUPAC": "(2R)-2-amino-3-(acetoxy)propanoic acid", + "PQ_SYMBOL": "Phe_2CN_5F", + "FULL_NAME": "(S)-2-amino-3-(2-cyano-5-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-CN,5-F)", + "IUPAC": "(2S)-2-amino-3-(5-fluoro-2-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 147.13, - "LOGP": -1.0385999999999997, - "TPSA": 89.62, - "POPULARITY": 6.9, + "ANALOG": "Phe", + "MOL_WT": 208.19199999999998, + "LOGP": 0.65178, + "TPSA": 87.11, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](COC(=O)C)C(=O)O", - "INCHIKEY": "VZXPDPZARILFQX-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)ccc1C#N))C(=O)O", + "INCHIKEY": "HTSDVAWQZZCWLH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Met_O2", - "FULL_NAME": "D-Methionine Sulfone", - "IUPAC_CONDENSED": "D-Met(O2)", - "IUPAC": "(2R)-2-amino-4-(methylsulfonyl)butanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_3Cl", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-6-chlorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,3-Cl)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-6-chlorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 181.213, - "LOGP": -1.167, - "TPSA": 97.46000000000001, - "POPULARITY": 5.6, + "ANALOG": "Phe", + "MOL_WT": 243.64599999999996, + "LOGP": 0.9926000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCS(=O)(=O)C)C(=O)O", - "INCHIKEY": "UCUNFLYVYCGDHP-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(Cl)c1C(=O)O))C(=O)O", + "INCHIKEY": "DOKOVFFDBTVHSV-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Nle_carbonyl", - "FULL_NAME": "5-Oxo-D-Norleucine", - "IUPAC_CONDENSED": "D-Nle(carbonyl)", - "IUPAC": "(2R)-2-amino-5-oxohexanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_3OMe", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-6-methoxybenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,3-OMe)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-6-methoxybenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 145.158, - "LOGP": -0.23250000000000043, - "TPSA": 80.39, - "POPULARITY": 7.4, + "ANALOG": "Tyr", + "MOL_WT": 239.22699999999995, + "LOGP": 0.3478, + "TPSA": 109.85000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC(=O)C)C(=O)O", - "INCHIKEY": "KSIJECNNZVKMJG-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(cccc(OC)c1C(=O)O))C(=O)O", + "INCHIKEY": "FSHRXFVCVVGEEW-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Orn", - "FULL_NAME": "D-Ornithine", - "IUPAC_CONDENSED": "D-Orn", - "IUPAC": "(2R)-2,5-diaminopentanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_45diOMe", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4,5-dimethoxybenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,4,5-diOMe)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4,5-dimethoxybenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 132.163, - "LOGP": -0.8628, - "TPSA": 89.34, - "POPULARITY": 39.1, + "ANALOG": "Tyr", + "MOL_WT": 269.25299999999993, + "LOGP": 0.35639999999999994, + "TPSA": 119.08, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCN)C(=O)O", - "INCHIKEY": "AHLPHDHHMVZTML-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(cc(OC)c(OC)cc1C(=O)O))C(=O)O", + "INCHIKEY": "JUKFKRMSCOKYDO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Bpa", - "FULL_NAME": "4-Benzoyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Bpa", - "IUPAC": "(2R)-2-amino-3-(4-((phenyl)carbonyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_4Cl", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-chlorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,4-Cl)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-chlorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 269.29999999999995, - "LOGP": 1.872, - "TPSA": 80.39, - "POPULARITY": 20.5, + "MOL_WT": 243.646, + "LOGP": 0.9926000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)C(=O)c2(ccccc2)))C(=O)O", - "INCHIKEY": "TVIDEEHSOPHZBR-CQSZACIVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1C(=O)O))C(=O)O", + "INCHIKEY": "BDZCDSOBQSKUNP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_4NO2", - "FULL_NAME": "4-Nitro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-NO2)", - "IUPAC": "(2R)-2-amino-3-(4-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_4F", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,4-F)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 210.18899999999994, - "LOGP": 0.5492000000000001, - "TPSA": 106.46, - "POPULARITY": 16.1, + "MOL_WT": 227.19099999999997, + "LOGP": 0.47829999999999984, + "TPSA": 100.62000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "GTVVZTAFGPQSPC-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1C(=O)O))C(=O)O", + "INCHIKEY": "MHFWLJNSUNHNTN-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Tyr_PO3H2", - "FULL_NAME": "O-Phospho-D-Tyrosine", - "IUPAC_CONDENSED": "D-Tyr(PO3H2)", - "IUPAC": "4-((2R)-2-amino-3-hydroxy-3-oxopropyl)phenyl dihydrogen phosphate", + "PQ_SYMBOL": "Phe_2CO2H_4Me", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-methylbenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,4-Me)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-methylbenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 261.16999999999996, - "LOGP": 0.1125000000000001, - "TPSA": 130.07999999999998, - "POPULARITY": 16.4, + "ANALOG": "Phe", + "MOL_WT": 223.22799999999995, + "LOGP": 0.64762, + "TPSA": 100.62000000000002, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OP(=O)(O)O)cc1))C(=O)O", - "INCHIKEY": "DCWXELXMIBXGTH-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)cc1C(=O)O))C(=O)O", + "INCHIKEY": "VWSSPQJVPUDNCJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Ala_pyrazol1yl", - "FULL_NAME": "3-(1H-Pyrazole-1-yl)-D-Alanine", - "IUPAC_CONDENSED": "D-Ala(pyrazol-1-yl)", - "IUPAC": "(2R)-2-amino-3-(1H-pyrazol-1-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_4NH2", + "FULL_NAME": "(S)-5-amino-2-(2-amino-2-carboxyethyl)benzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,4-NH2)", + "IUPAC": "5-amino-2-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 155.15699999999998, - "LOGP": -0.7050000000000005, - "TPSA": 81.14, - "POPULARITY": 5.1, + "MOL_WT": 224.21599999999998, + "LOGP": -0.07860000000000034, + "TPSA": 126.64, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cn1(cccn1))C(=O)O", - "INCHIKEY": "PIGOPELHGLPKLL-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(N)cc1C(=O)O))C(=O)O", + "INCHIKEY": "AXBQHRKYYHHTSS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Ala_quinolin2yl", - "FULL_NAME": "(R)-2-(2-Quinolinylmethyl)glycine", - "IUPAC_CONDENSED": "D-Ala(quinolin-2-yl)", - "IUPAC": "(2R)-2-amino-3-(2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_4NO2", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-nitrobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,4-NO2)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-nitrobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 216.23999999999998, - "LOGP": 1.1892, - "TPSA": 76.21, - "POPULARITY": 7.2, + "MOL_WT": 254.19799999999995, + "LOGP": 0.24739999999999973, + "TPSA": 143.76, + "POPULARITY": 2.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1C(=O)O)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "BPMVYPRELOSRAS-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Phe_2CO2H_4OMe", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-methoxybenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,4-OMe)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-methoxybenzene-1-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 239.22699999999998, + "LOGP": 0.3478, + "TPSA": 109.85000000000001, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(ccc1(ccccc1n2)))C(=O)O", - "INCHIKEY": "CRSSRGSNAKKNNI-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)cc1C(=O)O))C(=O)O", + "INCHIKEY": "ZOQWJVCCCDKBAF-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Ser_PO3H2", - "FULL_NAME": "O-Phospho-D-Serine", - "IUPAC_CONDENSED": "D-Ser(PO3H2)", - "IUPAC": "(2R)-2-amino-3-hydroxy-3-oxopropyl dihydrogen phosphate", + "PQ_SYMBOL": "Phe_2CO2H_5CF3", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-(trifluoromethyl)benzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,5-CF3)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-(trifluoromethyl)benzoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 185.072, - "LOGP": -1.4924000000000002, - "TPSA": 130.07999999999998, - "POPULARITY": 11.2, + "ANALOG": "Phe", + "MOL_WT": 277.1979999999999, + "LOGP": 1.3580000000000003, + "TPSA": 100.62000000000002, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](COP(=O)(O)O)C(=O)O", - "INCHIKEY": "BZQFBWGGLXLEPQ-UWTATZPHSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1C(=O)O)C(F)(F)F))C(=O)O", + "INCHIKEY": "LOZQAOSNLBGZHC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Abu_Bn", - "FULL_NAME": "3-Styryl-D-Alanine", - "IUPAC_CONDENSED": "D-Abu(Bn)", - "IUPAC": "(2R)-2-amino-5-phenylpent-4-enoic acid", + "PQ_SYMBOL": "Phe_2CO2H_5F", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,5-F)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 191.23, - "LOGP": 1.5018, - "TPSA": 63.32000000000001, - "POPULARITY": 7.2, + "ANALOG": "Phe", + "MOL_WT": 227.19099999999997, + "LOGP": 0.47829999999999984, + "TPSA": 100.62000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC=Cc1(ccccc1))C(=O)O", - "INCHIKEY": "MCGSKGBMVBECNS-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)ccc1C(=O)O))C(=O)O", + "INCHIKEY": "XHSZIVULIWXVQU-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Ala_benzothiophen3yl", - "FULL_NAME": "3-(3-Benzothienyl)-D-Alanine", - "IUPAC_CONDENSED": "D-Ala(benzothiophen-3-yl)", - "IUPAC": "(2R)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_5Me", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-methylbenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,5-Me)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-methylbenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 221.281, - "LOGP": 1.8557000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 15.2, + "MOL_WT": 223.22799999999995, + "LOGP": 0.64762, + "TPSA": 100.62000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(csc2(ccccc12)))C(=O)O", - "INCHIKEY": "GAUUPDQWKHTCAX-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)ccc1C(=O)O))C(=O)O", + "INCHIKEY": "JMAXARUYMCXVCF-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-2Thi", - "FULL_NAME": "3-(2-Thienyl)-D-Alanine", - "IUPAC_CONDENSED": "D-2Thi", - "IUPAC": "(2R)-2-amino-3-(thiophen-2-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_5NO2", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-nitrobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,5-NO2)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-nitrobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 171.22099999999998, - "LOGP": 0.7025000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 12.6, + "MOL_WT": 254.19799999999995, + "LOGP": 0.24739999999999973, + "TPSA": 143.76, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccs1))C(=O)O", - "INCHIKEY": "WTOFYLAWDLQMBZ-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1C(=O)O)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "FPRNBVJGEOEJLY-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Aad", - "FULL_NAME": "D-2-Aminoadipic acid", - "IUPAC_CONDENSED": "D-Aad", - "IUPAC": "(2R)-2-aminohexanedioic acid", + "PQ_SYMBOL": "Phe_2CO2H_5OMe", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-methoxybenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,5-OMe)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-methoxybenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 161.15699999999998, - "LOGP": -0.3468000000000003, - "TPSA": 100.62000000000002, - "POPULARITY": 12.1, + "ANALOG": "Tyr", + "MOL_WT": 239.22699999999998, + "LOGP": 0.3478, + "TPSA": 109.85000000000001, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCC(=O)O)C(=O)O", - "INCHIKEY": "OYIFNHCXNCRBQI-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(cc(OC)ccc1C(=O)O))C(=O)O", + "INCHIKEY": "PNUNUFVULBFLNV-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-2Pal", - "FULL_NAME": "3-(2-Pyridyl)-D-Alanine", - "IUPAC_CONDENSED": "D-2Pal", - "IUPAC": "(2R)-2-amino-3-(pyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_6CF3", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-3-(trifluoromethyl)benzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,6-CF3)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-(trifluoromethyl)benzoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 166.17999999999998, - "LOGP": 0.035999999999999754, - "TPSA": 76.21, - "POPULARITY": 18, + "MOL_WT": 277.1979999999999, + "LOGP": 1.3580000000000003, + "TPSA": 100.62000000000002, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccn1))C(=O)O", - "INCHIKEY": "PDRJLZDUOULRHE-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(c(cccc1C(F)(F)F)C(=O)O))C(=O)O", + "INCHIKEY": "HZAMCFOTTVEYJM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-3Pal", - "FULL_NAME": "3-(3-Pyridyl)-D-Alanine", - "IUPAC_CONDENSED": "D-3Pal", - "IUPAC": "(2R)-2-amino-3-(pyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CO2H_6NO2", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-3-nitrobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-CO2H,6-NO2)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-nitrobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 166.17999999999998, - "LOGP": 0.0360000000000002, - "TPSA": 76.21, - "POPULARITY": 21.3, + "MOL_WT": 254.19799999999995, + "LOGP": 0.24740000000000018, + "TPSA": 143.76, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccnc1))C(=O)O", - "INCHIKEY": "DFZVZEMNPGABKO-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(c(cccc1[N+](=O)[O-])C(=O)O))C(=O)O", + "INCHIKEY": "WSHAPULJIQNASB-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-4Pal", - "FULL_NAME": "3-(4-Pyridyl)-D-Alanine", - "IUPAC_CONDENSED": "D-4Pal", - "IUPAC": "(2R)-2-amino-3-(pyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2CONH2", + "FULL_NAME": "2-Carbamoyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-CONH2)", + "IUPAC": "(2S)-2-amino-3-(2-carbamoylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 166.17999999999998, - "LOGP": 0.035999999999999754, - "TPSA": 76.21, - "POPULARITY": 13, + "MOL_WT": 208.21699999999996, + "LOGP": -0.2601000000000003, + "TPSA": 106.41000000000001, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccncc1))C(=O)O", - "INCHIKEY": "FQFVANSXYKWQOT-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C(=O)N))C(=O)O", + "INCHIKEY": "QDQWGGPXZQIUPR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-M", - "FULL_NAME": "N-Methyl-L-Methionine", - "IUPAC_CONDENSED": "Me-Met", - "IUPAC": "(2S)-2-(methylamino)-4-(methylsulfanyl)butanoic acid", + "PQ_SYMBOL": "Phe_2Cl", + "FULL_NAME": "2-Chloro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-Cl)", + "IUPAC": "(2S)-2-amino-3-(2-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 163.242, - "LOGP": 0.41209999999999986, - "TPSA": 49.33, - "POPULARITY": 30, + "ANALOG": "Phe", + "MOL_WT": 199.63699999999994, + "LOGP": 1.2944000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 25.7, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCSC)C(=O)O", - "INCHIKEY": "YAXAFCHJCYILRU-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1Cl))C(=O)O", + "INCHIKEY": "CVZZNRXMDCOHBG-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "hPhe", - "FULL_NAME": "Homo-L-Phenylalanine", - "IUPAC_CONDENSED": "hPhe", - "IUPAC": "(2S)-2-amino-4-phenylbutanoic acid", + "PQ_SYMBOL": "Phe_2Cl_3Br", + "FULL_NAME": "3-Bromo-2-chloro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-Cl,3-Br)", + "IUPAC": "(2S)-2-amino-3-(3-bromo-2-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 1.0311, + "MOL_WT": 278.53299999999996, + "LOGP": 2.0569, "TPSA": 63.32000000000001, - "POPULARITY": 37.5, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccccc1))C(=O)O", - "INCHIKEY": "JTTHKOPSMAVJFE-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(cccc(Br)c1Cl))C(=O)O", + "INCHIKEY": "DVLUSRDTRABGCH-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "NMe-Nle", - "FULL_NAME": "N-Methyl-L-Norleucine", - "IUPAC_CONDENSED": "Me-Nle", - "IUPAC": "(2S)-2-(methylamino)hexanoic acid", + "PQ_SYMBOL": "Phe_2Cl_3CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-2-chlorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,3-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-chlorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8492, - "TPSA": 49.33, - "POPULARITY": 37.8, + "ANALOG": "Phe", + "MOL_WT": 243.64599999999996, + "LOGP": 0.9926000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCCC)C(=O)O", - "INCHIKEY": "FPDYKABXINADKS-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cccc(C(=O)O)c1Cl))C(=O)O", + "INCHIKEY": "FBIOTNFXAOJDES-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Bpa", - "FULL_NAME": "4-Benzoyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Bpa", - "IUPAC": "(2S)-2-amino-3-(4-((phenyl)carbonyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Cl_3Me", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-3-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,3-Me)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 269.29999999999995, - "LOGP": 1.872, - "TPSA": 80.39, - "POPULARITY": 30.7, + "MOL_WT": 213.66399999999996, + "LOGP": 1.6028200000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(=O)c2(ccccc2)))C(=O)O", - "INCHIKEY": "TVIDEEHSOPHZBR-AWEZNQCLSA-N" + "SMILES": "N[C@@H](Cc1(cccc(C)c1Cl))C(=O)O", + "INCHIKEY": "CXIIESGNKPKHIW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-A", - "FULL_NAME": "N-Methyl-L-Alanine", - "IUPAC_CONDENSED": "Me-Ala", - "IUPAC": "(2S)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_2Cl_4CN", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-4-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,4-CN)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-4-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 103.12099999999998, - "LOGP": -0.3211000000000002, - "TPSA": 49.33, - "POPULARITY": 50.5, + "ANALOG": "Phe", + "MOL_WT": 224.647, + "LOGP": 1.1660800000000002, + "TPSA": 87.11, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](C)C(=O)O", - "INCHIKEY": "GDFAOVXKHJXLEI-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1Cl))C(=O)O", + "INCHIKEY": "BSWJGMXSISAJKF-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Pyr", - "FULL_NAME": "L-Pyroglutamic acid", - "IUPAC_CONDENSED": "Pyr", - "IUPAC": "(2S)-5-oxopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2Cl_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-chlorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-chlorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 129.115, - "LOGP": -0.6504000000000001, - "TPSA": 66.4, - "POPULARITY": 58.8, + "ANALOG": "Phe", + "MOL_WT": 243.64599999999996, + "LOGP": 0.9926000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CCC1=O)C(=O)O", - "INCHIKEY": "ODHCTXKNWHHXJC-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1Cl)C(=O)O))C(=O)O", + "INCHIKEY": "IAQGGQXCXPHEAS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Nle_Et", - "FULL_NAME": "(R)-2-Aminooctanoic acid, R-Capryline", - "IUPAC_CONDENSED": "D-Nle(Et)", - "IUPAC": "(2R)-2-aminooctanoic acid", + "PQ_SYMBOL": "Phe_2Cl_4F", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,4-F)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-4-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.229, - "LOGP": 1.3687, + "ANALOG": "Phe", + "MOL_WT": 217.62699999999998, + "LOGP": 1.4335000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 16.5, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCCC)C(=O)O", - "INCHIKEY": "AKVBCGQVQXPRLD-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1Cl))C(=O)O", + "INCHIKEY": "BCUFAMXOPAUSIP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dM", - "FULL_NAME": "N-Methyl-D-Methionine", - "IUPAC_CONDENSED": "Me-D-Met", - "IUPAC": "(2R)-2-(methylamino)-4-(methylsulfanyl)butanoic acid", + "PQ_SYMBOL": "Phe_2Cl_4Me", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,4-Me)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 163.242, - "LOGP": 0.41209999999999986, - "TPSA": 49.33, - "POPULARITY": 8.9, + "ANALOG": "Phe", + "MOL_WT": 213.66399999999996, + "LOGP": 1.6028200000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCSC)C(=O)O", - "INCHIKEY": "YAXAFCHJCYILRU-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)cc1Cl))C(=O)O", + "INCHIKEY": "HYFOYEOZSRIHPU-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-E", - "FULL_NAME": "N-Methyl-L-Glutamic acid", - "IUPAC_CONDENSED": "Me-Glu", - "IUPAC": "(2S)-2-(methylamino)glutaric acid", + "PQ_SYMBOL": "Phe_2Cl_4NH2_5CO2H", + "FULL_NAME": "(S)-2-amino-5-(2-amino-2-carboxyethyl)-4-chlorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,4-NH2,5-CO2H)", + "IUPAC": "2-amino-5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-chlorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 161.15699999999998, - "LOGP": -0.47620000000000046, - "TPSA": 86.63000000000001, - "POPULARITY": 29.3, + "ANALOG": "Phe", + "MOL_WT": 258.66099999999994, + "LOGP": 0.5748, + "TPSA": 126.64, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCC(=O)O)C(=O)O", - "INCHIKEY": "XLBVNMSMFQMKEY-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cc(C(=O)O)c(N)cc1Cl))C(=O)O", + "INCHIKEY": "QDWNMPNYQFMDJQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dE", - "FULL_NAME": "N-Methyl-D-Glutamic acid", - "IUPAC_CONDENSED": "Me-D-Glu", - "IUPAC": "(2R)-2-(methylamino)glutaric acid", + "PQ_SYMBOL": "Phe_2Cl_4OCF3", + "FULL_NAME": "(2S)-2-amino-3-[2-chloro-4-(trifluoromethoxy)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Tyr(CF3,2-Cl)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-4-((trifluoromethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 161.15699999999998, - "LOGP": -0.47620000000000046, - "TPSA": 86.63000000000001, - "POPULARITY": 16, + "ANALOG": "Tyr", + "MOL_WT": 283.633, + "LOGP": 2.193, + "TPSA": 72.55, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCC(=O)O)C(=O)O", - "INCHIKEY": "XLBVNMSMFQMKEY-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC(F)(F)F)cc1Cl))C(=O)O", + "INCHIKEY": "OWSGPBXLIHKJOL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-D-Nle", - "FULL_NAME": "N-Methyl-D-Norleucine", - "IUPAC_CONDENSED": "Me-D-Nle", - "IUPAC": "(2R)-2-(methylamino)hexanoic acid", + "PQ_SYMBOL": "Phe_2Cl_4OMe", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8492, - "TPSA": 49.33, - "POPULARITY": 21, + "ANALOG": "Tyr", + "MOL_WT": 229.66299999999998, + "LOGP": 1.303, + "TPSA": 72.55, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCCC)C(=O)O", - "INCHIKEY": "FPDYKABXINADKS-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)cc1Cl))C(=O)O", + "INCHIKEY": "XOTYDECZAOQPHR-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Lys_acetyl", - "FULL_NAME": "N6-Acetyl-L-Lysine", - "IUPAC_CONDENSED": "Lys(Ac)", - "IUPAC": "(2S)-2-amino-6-methylcarbonylaminohexanoic acid", + "PQ_SYMBOL": "Phe_2Cl_4OMe_5CO2H", + "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-4-chloro-2-methoxybenzoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,4-OMe,5-CO2H)", + "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-chloro-2-methoxybenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 188.227, - "LOGP": -0.2953000000000006, - "TPSA": 92.42, - "POPULARITY": 40.3, + "ANALOG": "Tyr", + "MOL_WT": 273.67199999999997, + "LOGP": 1.0011999999999999, + "TPSA": 109.85000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)C)C(=O)O", - "INCHIKEY": "DTERQYGMUDWYAZ-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(cc(C(=O)O)c(OC)cc1Cl))C(=O)O", + "INCHIKEY": "ZFDFJXXGOLSGCZ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Agl", - "FULL_NAME": "D-Diaminoacetic acid", - "IUPAC_CONDENSED": "D-Agl", - "IUPAC": "2,2-diaminoacetic acid", + "PQ_SYMBOL": "Phe_2Cl_5Br", + "FULL_NAME": "(S)-2-amino-3-(5-bromo-2-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,5-Br)", + "IUPAC": "(2S)-2-amino-3-(5-bromo-2-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 90.08199999999998, - "LOGP": -1.6855000000000002, - "TPSA": 89.34, - "POPULARITY": 14.9, + "ANALOG": "Phe", + "MOL_WT": 278.533, + "LOGP": 2.0569, + "TPSA": 63.32000000000001, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "NC(N)C(=O)O", - "INCHIKEY": "MAEDLSNGVQYGPK-UHFFFAOYSA-N" - }, - { - "PQ_SYMBOL": "Agl", - "FULL_NAME": "L-Diaminoacetic acid", - "IUPAC_CONDENSED": "Agl", - "IUPAC": "2,2-diaminoacetic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 90.08199999999998, - "LOGP": -1.6855000000000002, - "TPSA": 89.34, - "POPULARITY": 9.7, - "PROTECTED": "FALSE", - "SMILES": "NC(N)C(=O)O", - "INCHIKEY": "MAEDLSNGVQYGPK-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(Br)ccc1Cl))C(=O)O", + "INCHIKEY": "WHUPPRGZWKRSEB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "4Pal", - "FULL_NAME": "3-(4-Pyridyl)-L-Alanine", - "IUPAC_CONDENSED": "4Pal", - "IUPAC": "(2S)-2-amino-3-(pyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2Cl_5CF3", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-5-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,5-CF3)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-5-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 166.17999999999998, - "LOGP": 0.035999999999999754, - "TPSA": 76.21, - "POPULARITY": 24.4, + "MOL_WT": 267.6339999999999, + "LOGP": 2.3132, + "TPSA": 63.32000000000001, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccncc1))C(=O)O", - "INCHIKEY": "FQFVANSXYKWQOT-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1Cl)C(F)(F)F))C(=O)O", + "INCHIKEY": "JTZHJIFNKMMHIZ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "3Pal", - "FULL_NAME": "3-(3-Pyridyl)-L-Alanine, 3-Pya", - "IUPAC_CONDENSED": "3Pal", - "IUPAC": "(2S)-2-amino-3-(pyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2Cl_5CN", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-5-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,5-CN)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-5-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 166.17999999999998, - "LOGP": 0.0360000000000002, - "TPSA": 76.21, - "POPULARITY": 31.3, + "MOL_WT": 224.647, + "LOGP": 1.1660800000000002, + "TPSA": 87.11, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccnc1))C(=O)O", - "INCHIKEY": "DFZVZEMNPGABKO-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(cc(C#N)ccc1Cl))C(=O)O", + "INCHIKEY": "DWZZPBAJXJKAHC-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_4Cl", - "FULL_NAME": "4-Chloro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-Cl)", - "IUPAC": "(2R)-2-amino-3-(4-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Cl_5CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-4-chlorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,5-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-chlorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 199.637, - "LOGP": 1.2944000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 29.8, + "MOL_WT": 243.64599999999996, + "LOGP": 0.9926000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(Cl)cc1))C(=O)O", - "INCHIKEY": "NIGWMJHCCYYCSF-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1Cl)C(=O)O))C(=O)O", + "INCHIKEY": "VISXCDRQCJQUCY-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_3Cl", - "FULL_NAME": "3-Chloro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-Cl)", - "IUPAC": "(2R)-2-amino-3-(3-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Cl_5Me", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Cl,5-Me)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 199.63699999999997, - "LOGP": 1.2944000000000002, + "MOL_WT": 213.66399999999996, + "LOGP": 1.6028200000000001, "TPSA": 63.32000000000001, - "POPULARITY": 21.5, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(Cl)c1))C(=O)O", - "INCHIKEY": "JJDJLFDGCUYZMN-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)ccc1Cl))C(=O)O", + "INCHIKEY": "XRAMSSIKOIODOJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Aib", - "FULL_NAME": "2-Aminoisobutyric Acid, 2-Methyl-Alanine", - "IUPAC_CONDENSED": "Aib", - "IUPAC": "2-amino-2-methylpropanoic acid", + "PQ_SYMBOL": "Phe_2Et", + "FULL_NAME": "(S)-2-amino-3-(2-ethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Et)", + "IUPAC": "(2S)-2-amino-3-(2-ethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 103.12099999999998, - "LOGP": -0.19170000000000004, + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.2034000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 57.5, + "POPULARITY": 7.8, "PROTECTED": "TRUE", - "SMILES": "NC(C)(C)C(=O)O", - "INCHIKEY": "FUOOLUPWFVMBKG-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1CC))C(=O)O", + "INCHIKEY": "PQZUXTFTNLKJIM-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Abu_cHex", - "FULL_NAME": "Cyclohexyl-Homo-L-Alanine", - "IUPAC_CONDENSED": "Abu(cHex)", - "IUPAC": "(2S)-2-amino-4-cyclohexylbutanoic acid", + "PQ_SYMBOL": "Phe_2EtO2H", + "FULL_NAME": "(S)-2-amino-3-(2-(carboxymethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-EtO2H)", + "IUPAC": "(2S)-2-amino-3-(2-(2-hydroxy-2-oxoethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 185.267, - "LOGP": 1.7588, - "TPSA": 63.32000000000001, - "POPULARITY": 18.5, + "ANALOG": "Phe", + "MOL_WT": 223.22799999999995, + "LOGP": 0.26809999999999967, + "TPSA": 100.62000000000002, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC1(CCCCC1))C(=O)O", - "INCHIKEY": "MXHKOHWUQAULOV-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccccc1CC(=O)O))C(=O)O", + "INCHIKEY": "ZBEOQVHUFQJWCJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-R", - "FULL_NAME": "N2-Methyl-L-Arginine", - "IUPAC_CONDENSED": "Me-Arg", - "IUPAC": "(2S)-5-(((amino)(imino)methyl)amino)-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Phe_2F", + "FULL_NAME": "2-fluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-F)", + "IUPAC": "(2S)-2-amino-3-(2-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 188.231, - "LOGP": -1.077729999999998, - "TPSA": 111.23, - "POPULARITY": 35.6, + "ANALOG": "Phe", + "MOL_WT": 183.18199999999996, + "LOGP": 0.7801000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 16.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCCNC(=N)N)C(=O)O", - "INCHIKEY": "NTWVQPHTOUKMDI-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1F))C(=O)O", + "INCHIKEY": "NYCRCTMDYITATC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3SiBu", - "FULL_NAME": "L-Beta-Homoleucine", - "IUPAC_CONDENSED": "bAla(3S-iBu)", - "IUPAC": "(3S)-3-amino-5-methylhexanoic acid", + "PQ_SYMBOL": "Phe_2F_3Br", + "FULL_NAME": "3-Bromo-2-fluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-F,3-Br)", + "IUPAC": "(2S)-2-amino-3-(3-bromo-2-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 262.0779999999999, + "LOGP": 1.5426000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 26.8, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(C)C)CC(=O)O", - "INCHIKEY": "MLYMSIKVLAPCAK-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cccc(Br)c1F))C(=O)O", + "INCHIKEY": "NCVNNIXBBJHQSW-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bhThr", - "FULL_NAME": "L-beta-Homothreonine", - "IUPAC_CONDENSED": "bhThr", - "IUPAC": "(3R,4R)-3-amino-4-hydroxypentanoic acid", + "PQ_SYMBOL": "Phe_2F_3CN", + "FULL_NAME": "(S)-2-amino-3-(3-cyano-2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,3-CN)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-3-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Thr", - "MOL_WT": 133.14700000000002, - "LOGP": -0.8308000000000006, - "TPSA": 83.55, - "POPULARITY": 20, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 208.19199999999995, + "LOGP": 0.6517800000000002, + "TPSA": 87.11, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](O)C)CC(=O)O", - "INCHIKEY": "NIVRJEWVLMOZNV-QWWZWVQMSA-N" + "SMILES": "N[C@@H](Cc1(cccc(C#N)c1F))C(=O)O", + "INCHIKEY": "FBJWEPCTQWESIO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_4OH", - "FULL_NAME": "L-Beta-Homotyrosine", - "IUPAC_CONDENSED": "bAla(3S-Bn(4-OH))", - "IUPAC": "(3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid", + "PQ_SYMBOL": "Phe_2F_3CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-2-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-F,3-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Tyr", - "MOL_WT": 195.21799999999996, - "LOGP": 0.7367000000000001, - "TPSA": 83.55, - "POPULARITY": 15.6, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 227.19099999999995, + "LOGP": 0.47829999999999984, + "TPSA": 100.62000000000002, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)cc1))CC(=O)O", - "INCHIKEY": "VUNPIAMEJXBAFP-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cccc(C(=O)O)c1F))C(=O)O", + "INCHIKEY": "PKQPSDBAYBMTBJ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Dip", - "FULL_NAME": "3,3-Diphenyl-L-Alanine", - "IUPAC_CONDENSED": "Dip", - "IUPAC": "(2S)-2-amino-3,3-diphenylpropanoic acid", + "PQ_SYMBOL": "Phe_2F_3Cl", + "FULL_NAME": "(S)-2-amino-3-(3-chloro-2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,3-Cl)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-2-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 241.29, - "LOGP": 2.2304, + "MOL_WT": 217.62699999999995, + "LOGP": 1.4335000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 31.9, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(c1(ccccc1))c2(ccccc2))C(=O)O", - "INCHIKEY": "PECGVEGMRUZOML-AWEZNQCLSA-N" + "SMILES": "N[C@@H](Cc1(cccc(Cl)c1F))C(=O)O", + "INCHIKEY": "LSZBXQYJHCORIE-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "NMe-S", - "FULL_NAME": "N-Methyl-L-Serine", - "IUPAC_CONDENSED": "Me-Ser", - "IUPAC": "(2S)-3-hydroxy-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_2F_3Me", + "FULL_NAME": "(2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,3-Me)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -1.3487, - "TPSA": 69.56, - "POPULARITY": 25, + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CO)C(=O)O", - "INCHIKEY": "PSFABYLDRXJYID-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(cccc(C)c1F))C(=O)O", + "INCHIKEY": "JNSVFBLXKMOJKT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "4-aza-Ac6c", - "FULL_NAME": "4-PipAmCx, 4-Amino-4-piperidinecarboxylic acid", - "IUPAC_CONDENSED": "4-aza-Ac6c", - "IUPAC": "4-aminopiperidine-4-carboxylic acid", + "PQ_SYMBOL": "Phe_2F_4Br", + "FULL_NAME": "(2S)-2-amino-3-(4-bromo-2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,4-Br)", + "IUPAC": "(2S)-2-amino-3-(4-bromo-2-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 144.174, - "LOGP": -0.8481000000000001, - "TPSA": 75.35, - "POPULARITY": 25.9, + "ANALOG": "Phe", + "MOL_WT": 262.0779999999999, + "LOGP": 1.5426000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "NC1(CCNCC1)C(=O)O", - "INCHIKEY": "KHABBYNLBYZCKP-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Br)cc1F))C(=O)O", + "INCHIKEY": "MQJFVIRBPSXVRP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_34diCl", - "FULL_NAME": "3,4-Dichloro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3,4-diCl)", - "IUPAC": "(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2F_4CF3", + "FULL_NAME": "(S)-2-amino-3-(2-fluoro-4-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,4-CF3)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 234.082, - "LOGP": 1.9478, + "MOL_WT": 251.17899999999992, + "LOGP": 1.7989000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 24.6, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)c(Cl)c1))C(=O)O", - "INCHIKEY": "NRCSJHVDTAAISV-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1F)C(F)(F)F))C(=O)O", + "INCHIKEY": "OMTZLRBOGCVOEM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Arg_Me", - "FULL_NAME": "N-Monomethyl-L-Arginine, Tilarginine", - "IUPAC_CONDENSED": "Arg(Me)", - "IUPAC": "(2S)-2-amino-5-(((imino)(methylamino)methyl)amino)pentanoic acid", + "PQ_SYMBOL": "Phe_2F_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-F,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 188.231, - "LOGP": -1.0777299999999987, - "TPSA": 111.23, - "POPULARITY": 33.2, + "ANALOG": "Phe", + "MOL_WT": 227.19099999999995, + "LOGP": 0.47829999999999984, + "TPSA": 100.62000000000002, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC(=N)NC)C(=O)O", - "INCHIKEY": "NTNWOCRCBQPEKQ-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1F)C(=O)O))C(=O)O", + "INCHIKEY": "QEFADKVSLNWCFL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3SMe", - "FULL_NAME": "L-Beta-Homo-Alanine", - "IUPAC_CONDENSED": "bAla(3S-Me)", - "IUPAC": "(3S)-3-aminobutanoic acid", + "PQ_SYMBOL": "Phe_2F_4Cl", + "FULL_NAME": "4-chloro-2-fluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-F,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-2-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 103.12099999999998, - "LOGP": -0.19170000000000004, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 217.62699999999998, + "LOGP": 1.4335000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 30.5, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C)CC(=O)O", - "INCHIKEY": "OQEBBZSWEGYTPG-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1F))C(=O)O", + "INCHIKEY": "ZPMGQOHZMMWUAT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bLeu_R", - "FULL_NAME": "L-Beta-Leucine, L-Beta-Homo-Valine", - "IUPAC_CONDENSED": "bLeu(R)", - "IUPAC": "(3R)-3-amino-4-methylpentanoic acid", + "PQ_SYMBOL": "Phe_2F_4Me", + "FULL_NAME": "(S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,4-Me)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.0885200000000002, "TPSA": 63.32000000000001, - "POPULARITY": 21.9, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(C)C)CC(=O)O", - "INCHIKEY": "GLUJNGJDHCTUJY-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)cc1F))C(=O)O", + "INCHIKEY": "ZWMXOQFVRKESMD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3SMeNH2", - "FULL_NAME": "(R)-3,4-Diaminobutyric acid", - "IUPAC_CONDENSED": "bAla(3S-MeNH2)", - "IUPAC": "(3R)-3,4-diaminobutanoic acid", + "PQ_SYMBOL": "Phe_2F_4NH2_5CO2H", + "FULL_NAME": "(S)-2-amino-5-(2-amino-2-carboxyethyl)-4-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-F,4-NH2,5-CO2H)", + "IUPAC": "2-amino-5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 118.13599999999998, - "LOGP": -1.2529, - "TPSA": 89.34, - "POPULARITY": 12, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 242.20599999999996, + "LOGP": 0.060499999999999554, + "TPSA": 126.64, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CN)CC(=O)O", - "INCHIKEY": "XQKAYTBBWLDCBB-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(cc(C(=O)O)c(N)cc1F))C(=O)O", + "INCHIKEY": "LPRGXYXPLDERHM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl", - "FULL_NAME": "2-Chloro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-Cl)", - "IUPAC": "(2S)-2-amino-3-(2-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2F_4NH2_5Me", + "FULL_NAME": "(S)-2-amino-3-(4-amino-2-fluoro-5-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,4-NH2,5-Me)", + "IUPAC": "(2S)-2-amino-3-(4-amino-2-fluoro-5-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 199.63699999999994, - "LOGP": 1.2944000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 25.5, + "MOL_WT": 212.224, + "LOGP": 0.6707199999999998, + "TPSA": 89.34, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1Cl))C(=O)O", - "INCHIKEY": "CVZZNRXMDCOHBG-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)c(N)cc1F))C(=O)O", + "INCHIKEY": "GRVRWBSYSPQCLZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_3Cl", - "FULL_NAME": "3-Chloro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-Cl)", - "IUPAC": "(2S)-2-amino-3-(3-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2F_4OMe", + "FULL_NAME": "Tyrosine, 2-fluoro-O-methyl-", + "IUPAC_CONDENSED": "Phe(2-F,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 199.63699999999997, - "LOGP": 1.2944000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 22.4, + "ANALOG": "Tyr", + "MOL_WT": 213.20799999999997, + "LOGP": 0.7887000000000002, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(Cl)c1))C(=O)O", - "INCHIKEY": "JJDJLFDGCUYZMN-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)cc1F))C(=O)O", + "INCHIKEY": "WPRRDCRYBYGCQS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2CF3", - "FULL_NAME": "2-Trifluoromethyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-CF3)", - "IUPAC": "(2S)-2-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2F_5Br", + "FULL_NAME": "(S)-2-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,5-Br)", + "IUPAC": "(2S)-2-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 233.18899999999994, - "LOGP": 1.6598000000000002, + "MOL_WT": 262.078, + "LOGP": 1.5426000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 6.9, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C(F)(F)F))C(=O)O", - "INCHIKEY": "IOABLDGLYOGEHY-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cc(Br)ccc1F))C(=O)O", + "INCHIKEY": "BYTRLZMUWHKJRH-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_3CF3", - "FULL_NAME": "3-Trifluoromethyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-CF3)", - "IUPAC": "(2S)-2-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2F_5CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-4-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-F,5-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 233.18899999999994, - "LOGP": 1.6598000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 12.5, + "MOL_WT": 227.19099999999995, + "LOGP": 0.47829999999999984, + "TPSA": 100.62000000000002, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "BURBNIPKSRJAIQ-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1F)C(=O)O))C(=O)O", + "INCHIKEY": "HWKPJLCCMDGWIR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_4CF3", - "FULL_NAME": "4-Trifluoromethyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-CF3)", - "IUPAC": "(2S)-2-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2F_5Cl", + "FULL_NAME": "(S)-2-amino-3-(5-chloro-2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,5-Cl)", + "IUPAC": "(2S)-2-amino-3-(5-chloro-2-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 233.18899999999994, - "LOGP": 1.6598000000000002, + "MOL_WT": 217.62699999999998, + "LOGP": 1.4335, "TPSA": 63.32000000000001, - "POPULARITY": 19, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)(F)F))C(=O)O", - "INCHIKEY": "CRFFPDBJLGAGQL-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1F))C(=O)O", + "INCHIKEY": "FXDFUITYRFFOBD-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Arg_Me2", - "FULL_NAME": "NG,NG-Dimethyl-L-Arginine", - "IUPAC_CONDENSED": "Arg(Me2)", - "IUPAC": "(2S)-2-amino-5-(((dimethylamino)(imino)methyl)amino)pentanoic acid", + "PQ_SYMBOL": "Phe_2F_5For", + "FULL_NAME": "(S)-2-amino-3-(2-fluoro-5-formylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,5-For)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-5-(formyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 202.258, - "LOGP": -0.7355299999999985, - "TPSA": 102.44000000000001, - "POPULARITY": 24.3, + "ANALOG": "Phe", + "MOL_WT": 211.19199999999995, + "LOGP": 0.5926000000000002, + "TPSA": 80.39, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC(=N)N(C)C)C(=O)O", - "INCHIKEY": "YDGMGEXADBMOMJ-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cc(C=O)ccc1F))C(=O)O", + "INCHIKEY": "WBDCEWJZNXPJES-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_4MeNH2", - "FULL_NAME": "4-(Aminomethyl)-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-MeNH2)", - "IUPAC": "(2S)-2-amino-3-(4-(aminomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2F_5I", + "FULL_NAME": "(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,5-I)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.09970000000000018, - "TPSA": 89.34, - "POPULARITY": 13.7, + "MOL_WT": 309.07800000000003, + "LOGP": 1.3847, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CN))C(=O)O", - "INCHIKEY": "GNVNKFUEUXUWDV-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(cc(I)ccc1F))C(=O)O", + "INCHIKEY": "MUNHFAOBDUZZAD-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Idc", - "FULL_NAME": "L-Indoline-2-carboxylic acid", - "IUPAC_CONDENSED": "Idc", - "IUPAC": "(2S)-indoline-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2F_5Me", + "FULL_NAME": "2-Fluoro-5-methyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-F,5-Me)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-5-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 163.17599999999996, - "LOGP": 1.1078000000000001, - "TPSA": 49.33, - "POPULARITY": 20.6, + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](Cc2(ccccc12))C(=O)O", - "INCHIKEY": "QNRXNRGSOJZINA-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)ccc1F))C(=O)O", + "INCHIKEY": "MRFDPLGHSYYFHU-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "aMePro", - "FULL_NAME": "2-Methyl-L-Proline", - "IUPAC_CONDENSED": "aMePro", - "IUPAC": "(2S)-2-methylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2F_5OH", + "FULL_NAME": "6-Fluoro-3-tyrosine", + "IUPAC_CONDENSED": "Phe(2-F,5-OH)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.2131, - "TPSA": 49.33, - "POPULARITY": 19.7, + "ANALOG": "Tyr", + "MOL_WT": 199.18099999999995, + "LOGP": 0.48570000000000013, + "TPSA": 83.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@](C)(CCC1)C(=O)O", - "INCHIKEY": "LWHHAVWYGIBIEU-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cc(O)ccc1F))C(=O)O", + "INCHIKEY": "YTYMWTLCTJSNDC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "aMeLeu", - "FULL_NAME": "2-Methyl-L-Leucine", - "IUPAC_CONDENSED": "aMeLeu", - "IUPAC": "(2S)-2-amino-2,4-dimethylpentanoic acid", + "PQ_SYMBOL": "Phe_2F_5OMe", + "FULL_NAME": "(S)-2-Amino-3-(2-fluoro-5-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,5-OMe)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-5-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 31.5, + "ANALOG": "Tyr", + "MOL_WT": 213.20799999999997, + "LOGP": 0.7887000000000002, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CC(C)C)C(=O)O", - "INCHIKEY": "ARSWQPLPYROOBG-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(cc(OC)ccc1F))C(=O)O", + "INCHIKEY": "NSVKCUZIZFGPFX-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-L", - "FULL_NAME": "N-Methyl-L-Leucine", - "IUPAC_CONDENSED": "Me-Leu", - "IUPAC": "(2S)-4-methyl-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Phe_2F_6Br", + "FULL_NAME": "2-bromo-6-fluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-F,6-Br)", + "IUPAC": "(2S)-2-amino-3-(2-bromo-6-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.7051000000000001, - "TPSA": 49.33, - "POPULARITY": 55.4, + "ANALOG": "Phe", + "MOL_WT": 262.078, + "LOGP": 1.5426000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CC(C)C)C(=O)O", - "INCHIKEY": "XJODGRWDFZVTKW-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(c(F)cccc1Br))C(=O)O", + "INCHIKEY": "DSZBSCMILBEQGW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Lys_nicotinoyl", - "FULL_NAME": "N6-(3-Pyridinylcarbonyl)-L-Lysine", - "IUPAC_CONDENSED": "Lys(nicotinoyl)", - "IUPAC": "(2S)-2-amino-6-(pyridin-3-ylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "Phe_2F_6CN", + "FULL_NAME": "(S)-2-amino-3-(2-cyano-6-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,6-CN)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-6-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 251.28600000000003, - "LOGP": 0.39359999999999906, - "TPSA": 105.30999999999999, - "POPULARITY": 7.8, + "ANALOG": "Phe", + "MOL_WT": 208.19199999999998, + "LOGP": 0.65178, + "TPSA": 87.11, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)c1(cccnc1))C(=O)O", - "INCHIKEY": "GPGQRQZBZHOSJY-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(c(F)cccc1C#N))C(=O)O", + "INCHIKEY": "DNFPBPXJCMUWFH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3SBn", - "FULL_NAME": "L-beta-Homophenylalanine", - "IUPAC_CONDENSED": "bAla(3S-Bn)", - "IUPAC": "(3S)-3-amino-4-phenylbutanoic acid", + "PQ_SYMBOL": "Phe_2F_6CO2H", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-3-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-F,6-CO2H)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 179.21899999999994, - "LOGP": 1.0311000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 11.7, + "MOL_WT": 227.19099999999997, + "LOGP": 0.47829999999999984, + "TPSA": 100.62000000000002, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1))CC(=O)O", - "INCHIKEY": "OFVBLKINTLPEGH-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(c(F)cccc1C(=O)O))C(=O)O", + "INCHIKEY": "NEVQYAJBNKPXER-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_4OBn", - "FULL_NAME": "O-Benzyl-L-Tyrosine", - "IUPAC_CONDENSED": "Tyr(Bn)", - "IUPAC": "(2S)-2-amino-3-(4-benzyloxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2F_6OMe", + "FULL_NAME": "(S)-2-amino-3-(2-fluoro-6-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-F,6-OMe)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-6-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 271.316, - "LOGP": 2.22, + "MOL_WT": 213.20799999999997, + "LOGP": 0.7887000000000002, "TPSA": 72.55, - "POPULARITY": 26.2, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc(OCc1(ccccc1))cc2))C(=O)O", - "INCHIKEY": "KAFHLONDOVSENM-HNNXBMFYSA-N" + "SMILES": "N[C@@H](Cc1(c(F)cccc1OC))C(=O)O", + "INCHIKEY": "WNWTWYOBFIJWAK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_4guanidino", - "FULL_NAME": "4-Guanidino-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-guanidino)", - "IUPAC": "(2S)-2-amino-3-(4-(((amino)(imino)methyl)amino)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2I", + "FULL_NAME": "m-Iodophenylalanine", + "IUPAC_CONDENSED": "Phe(2-I)", + "IUPAC": "(2S)-2-amino-3-(2-iodophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 222.24799999999996, - "LOGP": -0.05363000000000029, - "TPSA": 125.22000000000001, - "POPULARITY": 17, + "MOL_WT": 291.088, + "LOGP": 1.2456000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=N)N))C(=O)O", - "INCHIKEY": "FYMNTAQFDTZISY-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1I))C(=O)O", + "INCHIKEY": "BKXVGLPBXYBDDM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Lys_iPr", - "FULL_NAME": "N6-Isopropyl-L-Lysine", - "IUPAC_CONDENSED": "Lys(iPr)", - "IUPAC": "(2S)-2-amino-6-((propan-2-yl)amino)hexanoic acid", + "PQ_SYMBOL": "Phe_2I_4F", + "FULL_NAME": "(2S)-2-amino-3-(4-fluoro-2-iodophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-I,4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-2-iodophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 188.271, - "LOGP": 0.5665999999999998, - "TPSA": 75.35, - "POPULARITY": 21, + "ANALOG": "Phe", + "MOL_WT": 309.07800000000003, + "LOGP": 1.3847000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(C)C)C(=O)O", - "INCHIKEY": "CBAWNLIZBXJSFS-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1I))C(=O)O", + "INCHIKEY": "GVNIIHKUDKSHSY-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Nva_Ph", - "FULL_NAME": "5-Phenyl-L-Norvaline", - "IUPAC_CONDENSED": "Nva(Ph)", - "IUPAC": "(2S)-2-amino-5-phenylpentanoic acid", + "PQ_SYMBOL": "Phe_2Me", + "FULL_NAME": "2-Methyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-Me)", + "IUPAC": "(2S)-2-amino-3-(2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 193.24599999999998, - "LOGP": 1.4212, + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 0.9494199999999999, "TPSA": 63.32000000000001, - "POPULARITY": 31.4, + "POPULARITY": 22.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCc1(ccccc1))C(=O)O", - "INCHIKEY": "XOQZTHUXZWQXOK-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C))C(=O)O", + "INCHIKEY": "NHBKDLSKDKUGSB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_cPr", - "FULL_NAME": "3-Cyclopropyl-L-Alanine", - "IUPAC_CONDENSED": "Ala(cPr)", - "IUPAC": "(2S)-2-amino-3-cyclopropylpropanoic acid", + "PQ_SYMBOL": "Phe_2MeNH2", + "FULL_NAME": "2-(Aminomethyl)-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-MeNH2)", + "IUPAC": "(2S)-2-amino-3-(2-(aminomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 16.8, + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.09970000000000018, + "TPSA": 89.34, + "POPULARITY": 11.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC1(CC1))C(=O)O", - "INCHIKEY": "XGUXJMWPVJQIHI-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1CN))C(=O)O", + "INCHIKEY": "RDAKEAJYLGZEEA-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_tBu", - "FULL_NAME": "4-Methyl-L-Leucine", - "IUPAC_CONDENSED": "Ala(tBu)", - "IUPAC": "(2S)-2-amino-4,4-dimethylpentanoic acid", + "PQ_SYMBOL": "Phe_2MeOH", + "FULL_NAME": "(S)-2-amino-3-(2-(hydroxymethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-MeOH)", + "IUPAC": "(2S)-2-amino-3-(2-(hydroxymethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 22, + "ANALOG": "Phe", + "MOL_WT": 195.21799999999996, + "LOGP": 0.13329999999999997, + "TPSA": 83.55, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(C)(C)C)C(=O)O", - "INCHIKEY": "LPBSHGLDBQBSPI-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1CO))C(=O)O", + "INCHIKEY": "VEKGNCOFKMYVGL-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "aMePhe", - "FULL_NAME": "alpha-Methyl-L-Phenylalanine", - "IUPAC_CONDENSED": "aMePhe", - "IUPAC": "(2S)-2-amino-2-benzylpropanoic acid", + "PQ_SYMBOL": "Phe_2Me_3CN", + "FULL_NAME": "(S)-2-amino-3-(3-cyano-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,3-CN)", + "IUPAC": "(2S)-2-amino-3-(2-methyl-3-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 1.0311, - "TPSA": 63.32000000000001, - "POPULARITY": 21.1, + "MOL_WT": 204.22899999999996, + "LOGP": 0.8211000000000002, + "TPSA": 87.11, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(Cc1(ccccc1))C(=O)O", - "INCHIKEY": "HYOWVAAEQCNGLE-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(cccc(C#N)c1C))C(=O)O", + "INCHIKEY": "XZJZFMBGBINFEQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "NMe-N", - "FULL_NAME": "N-Methyl-L-Asparagine", - "IUPAC_CONDENSED": "Me-Asn", - "IUPAC": "(2S)-3-carbamoyl-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_3CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-2-methylbenzoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,3-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-methylbenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 146.14600000000002, - "LOGP": -1.4655999999999993, - "TPSA": 92.42, - "POPULARITY": 13, + "ANALOG": "Phe", + "MOL_WT": 223.22799999999995, + "LOGP": 0.64762, + "TPSA": 100.62000000000002, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CC(=O)N)C(=O)O", - "INCHIKEY": "LNSMPSPTFDIWRQ-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(cccc(C(=O)O)c1C))C(=O)O", + "INCHIKEY": "LNTRVTAJYIWVEJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Dap_acetyl", - "FULL_NAME": "(2S)-3-Acetamido-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Dap(Ac)", - "IUPAC": "(2S)-2-amino-3-methylcarbonylaminopropanoic acid", + "PQ_SYMBOL": "Phe_2Me_3Cl", + "FULL_NAME": "(S)-2-amino-3-(3-chloro-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,3-Cl)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 146.146, - "LOGP": -1.4655999999999998, - "TPSA": 92.42, - "POPULARITY": 16.2, + "ANALOG": "Phe", + "MOL_WT": 213.66399999999996, + "LOGP": 1.6028200000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CNC(=O)C)C(=O)O", - "INCHIKEY": "YSPAKPPINKSOKX-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cccc(Cl)c1C))C(=O)O", + "INCHIKEY": "WTRMMPQFCOJINO-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Pro_4SF", - "FULL_NAME": "trans-4-Fluoro-D-Proline", - "IUPAC_CONDENSED": "D-Pro(4S-F)", - "IUPAC": "(2R,4S)-4-fluoropyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2Me_3F", + "FULL_NAME": "(S)-2-amino-3-(3-fluoro-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,3-F)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 133.122, - "LOGP": -0.22900000000000015, - "TPSA": 49.33, - "POPULARITY": 7.5, + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@H](F)C1)C(=O)O", - "INCHIKEY": "ZIWHMENIDGOELV-IUYQGCFVSA-N" + "SMILES": "N[C@@H](Cc1(cccc(F)c1C))C(=O)O", + "INCHIKEY": "GTXNGJQJNNNKGD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Pro_4SPh", - "FULL_NAME": "(4S)-4-Phenyl-L-Proline", - "IUPAC_CONDENSED": "Pro(4S-Ph)", - "IUPAC": "(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2Me_3NH2", + "FULL_NAME": "(S)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,3-NH2)", + "IUPAC": "(2S)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 191.23, - "LOGP": 1.2167, - "TPSA": 49.33, - "POPULARITY": 12.3, + "ANALOG": "Phe", + "MOL_WT": 194.23399999999998, + "LOGP": 0.53162, + "TPSA": 89.34, + "POPULARITY": 4.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](C1)c2(ccccc2))C(=O)O", - "INCHIKEY": "JHHOFXBPLJDHOR-ZJUUUORDSA-N" + "SMILES": "N[C@@H](Cc1(cccc(N)c1C))C(=O)O", + "INCHIKEY": "SXTSGDAJEJBSNU-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Hyp_Bn", - "FULL_NAME": "(4R)-4-(Phenylmethoxy)-L-Proline", - "IUPAC_CONDENSED": "Hyp(Bn)", - "IUPAC": "(2S,4R)-4-benzyloxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2Me_3NO2", + "FULL_NAME": "(S)-2-amino-3-(2-methyl-3-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,3-NO2)", + "IUPAC": "(2S)-2-amino-3-(2-methyl-3-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 221.256, - "LOGP": 1.0182999999999998, - "TPSA": 58.56, - "POPULARITY": 14, + "ANALOG": "Phe", + "MOL_WT": 224.21599999999995, + "LOGP": 0.85762, + "TPSA": 106.46, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](C[C@@H](OCc1(ccccc1))C2)C(=O)O", - "INCHIKEY": "RJFJRYVMVNICCP-MNOVXSKESA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1C)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "XYBTWNVYEHHMRY-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "hPro", - "FULL_NAME": "L-(+)-homoproline", - "IUPAC_CONDENSED": "hPro", - "IUPAC": "2-((2S)-pyrrolidin-2-yl)acetic acid", + "PQ_SYMBOL": "Phe_2Me_3NO2_5Cl", + "FULL_NAME": "(S)-2-amino-3-(5-chloro-2-methyl-3-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,3-NO2,5-Cl)", + "IUPAC": "(2S)-2-amino-3-(5-chloro-2-methyl-3-nitrophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.2131, - "TPSA": 49.33, - "POPULARITY": 20.8, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 258.66099999999994, + "LOGP": 1.51102, + "TPSA": 106.46, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CCC1)CC(=O)O", - "INCHIKEY": "ADSALMJPJUKESW-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)cc(c1C)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "QZIFVOYJSSJWML-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Trp_Me", - "FULL_NAME": "1-Methyl-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(Me)", - "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_3OBn", + "FULL_NAME": "(S)-2-amino-3-(3-((benzyloxy)methyl)-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,3-OBn)", + "IUPAC": "(2S)-2-amino-3-(3-(benzyloxymethyl)-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.1327000000000003, - "TPSA": 68.25, - "POPULARITY": 22.1, + "ANALOG": "Phe", + "MOL_WT": 299.37, + "LOGP": 2.666220000000001, + "TPSA": 72.55, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cn(C)c2(ccccc12)))C(=O)O", - "INCHIKEY": "ZADWXFSZEAPBJS-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc2(cccc(COCc1(ccccc1))c2C))C(=O)O", + "INCHIKEY": "PZHWTQRJJDVPKO-KRWDZBQOSA-N" }, { - "PQ_SYMBOL": "Trp_5Cl", - "FULL_NAME": "5-Chloro-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(5-Cl)", - "IUPAC": "(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-methylbenzoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-methylbenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 238.67399999999998, - "LOGP": 1.7757000000000003, - "TPSA": 79.11, - "POPULARITY": 12.8, + "ANALOG": "Phe", + "MOL_WT": 223.22799999999995, + "LOGP": 0.64762, + "TPSA": 100.62000000000002, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(Cl)cc12)))C(=O)O", - "INCHIKEY": "TUKKZLIDCNWKIN-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1C)C(=O)O))C(=O)O", + "INCHIKEY": "BCCNJCIBDRJGPB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Trp_6Cl", - "FULL_NAME": "6-Chloro-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(6-Cl)", - "IUPAC": "(2S)-2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4-chloro-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 238.67399999999998, - "LOGP": 1.7757, - "TPSA": 79.11, - "POPULARITY": 19.3, + "ANALOG": "Phe", + "MOL_WT": 213.664, + "LOGP": 1.6028200000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(Cl)ccc12)))C(=O)O", - "INCHIKEY": "FICLVQOYKYBXFN-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1C))C(=O)O", + "INCHIKEY": "HOPMBDAOMZVFGR-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Trp_7Aza", - "FULL_NAME": "7-Aza-D-Tryptophan", - "IUPAC_CONDENSED": "D-Trp(7-Aza)", - "IUPAC": "(2R)-2-amino-3-(2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_4F", + "FULL_NAME": "(S)-2-amino-3-(4-fluoro-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 205.21699999999998, - "LOGP": 0.5172999999999999, - "TPSA": 92.00000000000001, - "POPULARITY": 4.9, + "MOL_WT": 197.20899999999997, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(ncccc12)))C(=O)O", - "INCHIKEY": "SNLOIIPRZGMRAB-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1C))C(=O)O", + "INCHIKEY": "WDSUDTPFZZINJC-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2MeNH2", - "FULL_NAME": "2-(Aminomethyl)-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-MeNH2)", - "IUPAC": "(2S)-2-amino-3-(2-(aminomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_4NH2", + "FULL_NAME": "(S)-2-amino-3-(4-amino-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-amino-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.09970000000000018, + "MOL_WT": 194.23399999999998, + "LOGP": 0.5316199999999995, "TPSA": 89.34, - "POPULARITY": 10.5, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1CN))C(=O)O", - "INCHIKEY": "RDAKEAJYLGZEEA-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(N)cc1C))C(=O)O", + "INCHIKEY": "NTJIKYSOUNWZSL-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2CONH2", - "FULL_NAME": "2-Carbamoyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-CONH2)", - "IUPAC": "(2S)-2-amino-3-(2-carbamoylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_4NO2_5NH2", + "FULL_NAME": "(S)-2-amino-3-(5-amino-2-methyl-4-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,4-NO2,5-NH2)", + "IUPAC": "(2S)-2-amino-3-(5-amino-2-methyl-4-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 208.21699999999996, - "LOGP": -0.2601000000000003, - "TPSA": 106.41000000000001, - "POPULARITY": 3.7, + "MOL_WT": 239.23099999999997, + "LOGP": 0.4398200000000001, + "TPSA": 132.48, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C(=O)N))C(=O)O", - "INCHIKEY": "QDQWGGPXZQIUPR-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cc(N)c(cc1C)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "IQNOJBHCHICZEE-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_2Br", - "FULL_NAME": "2-Bromo-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-Br)", - "IUPAC": "(2S)-2-amino-3-(2-bromophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_4OMe", + "FULL_NAME": "(S)-2-amino-3-(4-methoxy-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-methoxy-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 244.08799999999997, - "LOGP": 1.4035000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 15.5, + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9580199999999999, + "TPSA": 72.55, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1Br))C(=O)O", - "INCHIKEY": "JFVLNTLXEZDFHW-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)cc1C))C(=O)O", + "INCHIKEY": "JSBGJZZYJLWLGU-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Tyr_26diMe", - "FULL_NAME": "2,6-Dimethyl-L-Tyrosine", - "IUPAC_CONDENSED": "Tyr(2,6-diMe)", - "IUPAC": "(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_5CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-4-methylbenzoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,5-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-methylbenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9634400000000001, - "TPSA": 83.55, - "POPULARITY": 29.4, + "ANALOG": "Phe", + "MOL_WT": 223.22799999999995, + "LOGP": 0.64762, + "TPSA": 100.62000000000002, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)cc(O)cc1C))C(=O)O", - "INCHIKEY": "LSNDLIKCFHLFKO-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1C)C(=O)O))C(=O)O", + "INCHIKEY": "LFTWZDOHVWZXDQ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_24diCl", - "FULL_NAME": "2,4-Dichloro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2,4-diCl)", - "IUPAC": "(2S)-2-amino-3-(2,4-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_5Cl", + "FULL_NAME": "(S)-2-amino-3-(5-chloro-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,5-Cl)", + "IUPAC": "(2S)-2-amino-3-(5-chloro-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 234.082, - "LOGP": 1.9478000000000002, + "MOL_WT": 213.664, + "LOGP": 1.6028200000000001, "TPSA": 63.32000000000001, - "POPULARITY": 7.4, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1Cl))C(=O)O", - "INCHIKEY": "GWHQTNKPTXDNRM-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1C))C(=O)O", + "INCHIKEY": "XOJPGEIIQISZFF-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_24diMe", - "FULL_NAME": "2,4-Dimethyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2,4-diMe)", - "IUPAC": "(2S)-2-amino-3-(2,4-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_5F", + "FULL_NAME": "(S)-2-amino-3-(5-fluoro-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,5-F)", + "IUPAC": "(2S)-2-amino-3-(5-fluoro-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.25784, + "MOL_WT": 197.20899999999997, + "LOGP": 1.0885200000000002, "TPSA": 63.32000000000001, - "POPULARITY": 9.7, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)cc1C))C(=O)O", - "INCHIKEY": "ZEWXVRJSLTXWON-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(cc(F)ccc1C))C(=O)O", + "INCHIKEY": "GEAWAECTQJKAAV-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Pro_4Ramino", - "FULL_NAME": "(4R)-4-Amino-L-Proline", - "IUPAC_CONDENSED": "Pro(4R-amino)", - "IUPAC": "(2S,4R)-4-aminopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2Me_5I", + "FULL_NAME": "5-Iodo-2-methyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-Me,5-I)", + "IUPAC": "(2S)-2-amino-3-(5-iodo-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 130.14700000000002, - "LOGP": -1.2397999999999993, - "TPSA": 75.35, - "POPULARITY": 14.8, + "ANALOG": "Phe", + "MOL_WT": 305.11500000000007, + "LOGP": 1.5540200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](N)C1)C(=O)O", - "INCHIKEY": "SHINASQYHDCLEU-DMTCNVIQSA-N" + "SMILES": "N[C@@H](Cc1(cc(I)ccc1C))C(=O)O", + "INCHIKEY": "LZZKZHLFOKVYEW-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla", - "FULL_NAME": "beta-Alanine", - "IUPAC_CONDENSED": "bAla", - "IUPAC": "3-aminopropanoic acid", + "PQ_SYMBOL": "Phe_2Me_5NH2", + "FULL_NAME": "(S)-2-amino-3-(5-amino-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,5-NH2)", + "IUPAC": "(2S)-2-amino-3-(5-amino-2-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Gly", - "MOL_WT": 89.09399999999998, - "LOGP": -0.5802, - "TPSA": 63.32000000000001, - "POPULARITY": 19.3, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 194.23399999999998, + "LOGP": 0.5316199999999995, + "TPSA": 89.34, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "NCCC(=O)O", - "INCHIKEY": "UCMIRNVEIXFBKS-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(N)ccc1C))C(=O)O", + "INCHIKEY": "XIQZLXAKQBWHGM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Dap_Me", - "FULL_NAME": "Beta-N-Methylamino-L-Alanine", - "IUPAC_CONDENSED": "Dap(Me)", - "IUPAC": "(2S)-2-amino-3-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_5NO2", + "FULL_NAME": "(S)-2-amino-3-(2-methyl-5-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,5-NO2)", + "IUPAC": "(2S)-2-amino-3-(2-methyl-5-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 118.13599999999998, - "LOGP": -1.3822999999999996, - "TPSA": 75.35, - "POPULARITY": 22.2, + "ANALOG": "Phe", + "MOL_WT": 224.21599999999995, + "LOGP": 0.85762, + "TPSA": 106.46, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CNC)C(=O)O", - "INCHIKEY": "UJVHVMNGOZXSOZ-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1C)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "VEIPSQLVFOAEBD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Aze", - "FULL_NAME": "L-Azetidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Aze", - "IUPAC": "(2S)azetidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2Me_5OH", + "FULL_NAME": "(S)-2-amino-3-(5-hydroxy-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,5-OH)", + "IUPAC": "(2S)-2-amino-3-(5-hydroxy-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 101.10499999999999, - "LOGP": -0.5671000000000002, - "TPSA": 49.33, - "POPULARITY": 31.1, + "ANALOG": "Tyr", + "MOL_WT": 195.21799999999996, + "LOGP": 0.6550199999999999, + "TPSA": 83.55, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC1)C(=O)O", - "INCHIKEY": "IADUEWIQBXOCDZ-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(cc(O)ccc1C))C(=O)O", + "INCHIKEY": "SPJQYZBNWVPMDM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ac4c", - "FULL_NAME": "1-Aminocyclobutanecarboxylic acid", - "IUPAC_CONDENSED": "Ac4c", - "IUPAC": "1-aminocyclobutanecarboxylic acid", + "PQ_SYMBOL": "Phe_2Me_6CO2H", + "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-3-methylbenzoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,6-CO2H)", + "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-methylbenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 115.13199999999999, - "LOGP": -0.04760000000000014, - "TPSA": 63.32000000000001, - "POPULARITY": 23.6, + "ANALOG": "Phe", + "MOL_WT": 223.22799999999995, + "LOGP": 0.64762, + "TPSA": 100.62000000000002, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "NC1(CCC1)C(=O)O", - "INCHIKEY": "FVTVMQPGKVHSEY-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c(C)cccc1C(=O)O))C(=O)O", + "INCHIKEY": "KBMVPHFGZCASFJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Thz", - "FULL_NAME": "L-Thioproline", - "IUPAC_CONDENSED": "Thz", - "IUPAC": "(4R)-thiazolidine-4-carboxylic acid", + "PQ_SYMBOL": "Phe_2Me_6CONH2", + "FULL_NAME": "(S)-2-amino-3-(2-carbamoyl-6-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,6-CONH2)", + "IUPAC": "(2S)-2-amino-3-(2-carbamoyl-6-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 133.172, - "LOGP": -0.2665, - "TPSA": 49.33, - "POPULARITY": 30.5, + "ANALOG": "Phe", + "MOL_WT": 222.24399999999994, + "LOGP": 0.048320000000000196, + "TPSA": 106.41000000000001, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CSC1)C(=O)O", - "INCHIKEY": "DZLNHFMRPBPULJ-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(c(C)cccc1C(=O)N))C(=O)O", + "INCHIKEY": "XAQMIDBTMAXVKZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Pip", - "FULL_NAME": "D-Pipecolic acid, D-Homoproline", - "IUPAC_CONDENSED": "D-Pip", - "IUPAC": "(2R)-piperidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2Me_6Cl", + "FULL_NAME": "(S)-2-amino-3-(2-chloro-6-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,6-Cl)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-6-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.2131, - "TPSA": 49.33, - "POPULARITY": 34.8, + "ANALOG": "Phe", + "MOL_WT": 213.66399999999996, + "LOGP": 1.6028200000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CCCC1)C(=O)O", - "INCHIKEY": "HXEACLLIILLPRG-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(c(C)cccc1Cl))C(=O)O", + "INCHIKEY": "JPTASNSNGGFCES-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_4BO2", - "FULL_NAME": "4-Borono-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-BO2)", - "IUPAC": "(2S)-2-amino-3-(4-(dihydroxyboryl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2Me_6F", + "FULL_NAME": "(S)-2-amino-3-(2-fluoro-6-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,6-F)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-6-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 209.00999999999996, - "LOGP": -1.6792, - "TPSA": 103.78000000000002, - "POPULARITY": 16.7, + "MOL_WT": 197.20899999999995, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)B(O)O))C(=O)O", - "INCHIKEY": "NFIVJOSXJDORSP-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(c(C)cccc1F))C(=O)O", + "INCHIKEY": "MSMXPWDERTUNKF-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Lys_Me3", - "FULL_NAME": "Epsilon-Trimethyl-L-Lysine", - "IUPAC_CONDENSED": "Lys(Me3)", - "IUPAC": "(2S)-2-amino-6-(trimethylammonio)hexanoic acid", + "PQ_SYMBOL": "Phe_2Me_6NO2", + "FULL_NAME": "(S)-2-amino-3-(2-methyl-6-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-Me,6-NO2)", + "IUPAC": "(2S)-2-amino-3-(2-methyl-6-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 189.279, - "LOGP": 0.27479999999999966, - "TPSA": 63.32000000000001, - "POPULARITY": 18.6, + "ANALOG": "Phe", + "MOL_WT": 224.21599999999995, + "LOGP": 0.8576200000000003, + "TPSA": 106.46, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCC[N+](C)(C)C)C(=O)O", - "INCHIKEY": "MXNRLFUSFKVQSK-QMMMGPOBSA-O" + "SMILES": "N[C@@H](Cc1(c(C)cccc1[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "CQWVFQSIMLVFKH-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Lys_Me2", - "FULL_NAME": "Epsilon-Dimethyl-L-Lysine", - "IUPAC_CONDENSED": "Lys(Me2)", - "IUPAC": "(2S)-2-amino-6-(dimethylamino)hexanoic acid", + "PQ_SYMBOL": "Phe_2Meoxiranylketone", + "FULL_NAME": "(2S)-2-amino-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one", + "IUPAC_CONDENSED": "Phe(2Me-oxiranyl-ketone)", + "IUPAC": "(2S)-2-amino-1-((2R)-2-methyl-oxiran-2-yl)-3-phenylpropan-1-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 205.257, + "LOGP": 0.9143999999999992, + "TPSA": 55.620000000000005, + "POPULARITY": 11.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)[C@@]2(OC2)(C))Cc1ccccc1", + "INCHIKEY": "KWADEJYHBBQJTA-CMPLNLGQSA-N" + }, + { + "PQ_SYMBOL": "Phe_2NH2", + "FULL_NAME": "2-Amino-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-NH2)", + "IUPAC": "(2S)-2-amino-3-(2-aminophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 174.244, - "LOGP": 0.13020000000000004, - "TPSA": 66.56, - "POPULARITY": 44.9, + "ANALOG": "Phe", + "MOL_WT": 180.20699999999994, + "LOGP": 0.22320000000000012, + "TPSA": 89.34, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCN(C)C)C(=O)O", - "INCHIKEY": "XXEWFEBMSGLYBY-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1N))C(=O)O", + "INCHIKEY": "DJZAVKNBQZFEAL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "His_1Me", - "FULL_NAME": "1-Methyl-L-Histidine", - "IUPAC_CONDENSED": "His(1-Me)", - "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2NH2_45diMe", + "FULL_NAME": "(S)-2-amino-3-(2-amino-4,5-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NH2,4,5-diMe)", + "IUPAC": "(2S)-2-amino-3-(2-amino-4,5-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 169.184, - "LOGP": -0.6255000000000002, - "TPSA": 81.14, - "POPULARITY": 41, + "ANALOG": "Phe", + "MOL_WT": 208.26099999999997, + "LOGP": 0.8400399999999999, + "TPSA": 89.34, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cn(C)cn1))C(=O)O", - "INCHIKEY": "BRMWTNUJHUMWMS-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cc(C)c(C)cc1N))C(=O)O", + "INCHIKEY": "GYURMXIHJKDLFC-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Trp_7F", - "FULL_NAME": "7-Fluoro-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(7-F)", - "IUPAC": "(2S)-2-amino-3-(7-fluoro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2NH2_4CF3", + "FULL_NAME": "(S)-2-amino-3-(2-amino-4-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NH2,4-CF3)", + "IUPAC": "(2S)-2-amino-3-(2-amino-4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 222.219, - "LOGP": 1.2614000000000003, - "TPSA": 79.11, - "POPULARITY": 9.3, + "ANALOG": "Phe", + "MOL_WT": 248.20399999999992, + "LOGP": 1.2420000000000002, + "TPSA": 89.34, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c[nH]c1(c(F)cccc12)))C(=O)O", - "INCHIKEY": "ADMHYWIKJSPIGJ-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1N)C(F)(F)F))C(=O)O", + "INCHIKEY": "PHVRLXVCQZNDSZ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Dap_Me2", - "FULL_NAME": "3-(Dimethylamino)-L-Alanine", - "IUPAC_CONDENSED": "Dap(Me2)", - "IUPAC": "(2S)-2-amino-3-(dimethylamino)propanoic acid", + "PQ_SYMBOL": "Phe_2NH2_4CN", + "FULL_NAME": "(S)-2-amino-3-(2-amino-4-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NH2,4-CN)", + "IUPAC": "(2S)-2-amino-3-(2-amino-4-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 132.16299999999998, - "LOGP": -1.0400999999999994, - "TPSA": 66.56, - "POPULARITY": 13.5, + "ANALOG": "Phe", + "MOL_WT": 205.21699999999998, + "LOGP": 0.09487999999999991, + "TPSA": 113.13000000000001, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CN(C)C)C(=O)O", - "INCHIKEY": "KEZRWUUMKVVUPT-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1N))C(=O)O", + "INCHIKEY": "GURRFLGVWOKQHJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-D-Abu", - "FULL_NAME": "(2R)-2-(Methylamino)butanoic acid", - "IUPAC_CONDENSED": "Me-D-Abu", - "IUPAC": "(2R)-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Phe_2NH2_4Me", + "FULL_NAME": "(S)-2-amino-3-(2-amino-4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NH2,4-Me)", + "IUPAC": "(2S)-2-amino-3-(2-amino-4-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.06899999999999967, - "TPSA": 49.33, - "POPULARITY": 19.1, + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.53162, + "TPSA": 89.34, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CC)C(=O)O", - "INCHIKEY": "CQJAWZCYNRBZDL-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)cc1N))C(=O)O", + "INCHIKEY": "ZIAYHZBNDYJFKK-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Nip", - "FULL_NAME": "(R)-Nipecotic acid", - "IUPAC_CONDENSED": "Nip", - "IUPAC": "(3R)-piperidine-3-carboxylic acid", + "PQ_SYMBOL": "Phe_2NH2_5Ac", + "FULL_NAME": "(S)-3-(5-acetyl-2-aminophenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Phe(2-NH2,5-Ac)", + "IUPAC": "(2S)-3-(5-(acetyl)-2-aminophenyl)-2-aminopropanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.07059999999999994, - "TPSA": 49.33, - "POPULARITY": 15, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 222.24399999999994, + "LOGP": 0.4258, + "TPSA": 106.41000000000001, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N1C[C@@H](CCC1)C(=O)O", - "INCHIKEY": "XJLSEXAGTJCILF-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1N)C(=O)C))C(=O)O", + "INCHIKEY": "WRKGLUWMGNRNOT-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Gly_cPr", - "FULL_NAME": "D-Cyclopropylglycine", - "IUPAC_CONDENSED": "D-Gly(cPr)", - "IUPAC": "(2R)-2-amino-2-cyclopropylacetic acid", + "PQ_SYMBOL": "Phe_2NH2_5CN", + "FULL_NAME": "(S)-2-amino-3-(2-amino-5-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NH2,5-CN)", + "IUPAC": "(2S)-2-amino-3-(2-amino-5-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 115.13199999999999, - "LOGP": -0.19170000000000004, - "TPSA": 63.32000000000001, - "POPULARITY": 10.7, + "ANALOG": "Phe", + "MOL_WT": 205.21699999999998, + "LOGP": 0.09487999999999991, + "TPSA": 113.13000000000001, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C1(CC1))C(=O)O", - "INCHIKEY": "BUSBCPMSNBMUMT-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(cc(C#N)ccc1N))C(=O)O", + "INCHIKEY": "VUXLQLGTQIWNFI-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "2-azaBCH221-3-CO2H", - "FULL_NAME": "2-Azabicyclo[2.2.1]heptane-3alpha-carboxylic acid", - "IUPAC_CONDENSED": "2-azaBCH[2.2.1]-3-CO2H", - "IUPAC": "(3S)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid", + "PQ_SYMBOL": "Phe_2NH2_5CO2H", + "FULL_NAME": "(S)-4-amino-3-(2-amino-2-carboxyethyl)benzoic acid", + "IUPAC_CONDENSED": "Phe(2-NH2,5-CO2H)", + "IUPAC": "4-amino-3-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 141.17000000000002, - "LOGP": 0.21149999999999974, - "TPSA": 49.33, - "POPULARITY": 7.4, + "ANALOG": "Phe", + "MOL_WT": 224.21599999999995, + "LOGP": -0.07860000000000034, + "TPSA": 126.64, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C2(CCC1C2))C(=O)O", - "INCHIKEY": "BMVVXSIHLQYXJJ-WRVKLSGPSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1N)C(=O)O))C(=O)O", + "INCHIKEY": "LDJURSVBWRDIII-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_4Br", - "FULL_NAME": "4-Bromo-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-Br)", - "IUPAC": "(2S)-2-amino-3-(4-bromophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2NH2_5F", + "FULL_NAME": "(S)-2-amino-3-(2-amino-5-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NH2,5-F)", + "IUPAC": "(2S)-2-amino-3-(2-amino-5-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 244.08799999999997, - "LOGP": 1.4035000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 32.3, + "MOL_WT": 198.19699999999997, + "LOGP": 0.3622999999999999, + "TPSA": 89.34, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Br)cc1))C(=O)O", - "INCHIKEY": "PEMUHKUIQHFMTH-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)ccc1N))C(=O)O", + "INCHIKEY": "QBYSIDZVTCDJSV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3SCH2CONH2", - "FULL_NAME": "Beta-L-Glutamine, Beta-L-Homoasparagine", - "IUPAC_CONDENSED": "bAla(3S-CH2CONH2)", - "IUPAC": "(3S)-3-amino-4-carbamoylbutanoic acid", + "PQ_SYMBOL": "Phe_2NH2_5Me", + "FULL_NAME": "(S)-2-amino-3-(2-amino-5-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NH2,5-Me)", + "IUPAC": "(2S)-2-amino-3-(2-amino-5-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Asn", - "MOL_WT": 146.14600000000002, - "LOGP": -1.3362000000000003, - "TPSA": 106.41000000000001, - "POPULARITY": 17, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.53162, + "TPSA": 89.34, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)N)CC(=O)O", - "INCHIKEY": "XOYSDPUJMJWCBH-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(cc(C)ccc1N))C(=O)O", + "INCHIKEY": "YBTVDJJROZMERN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_35diF", - "FULL_NAME": "3,5-Difluoro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3,5-diF)", - "IUPAC": "(2S)-2-amino-3-(3,5-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2NO2", + "FULL_NAME": "2-Nitro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-NO2)", + "IUPAC": "(2S)-2-amino-3-(2-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, - "TPSA": 63.32000000000001, - "POPULARITY": 19.8, + "MOL_WT": 210.18899999999994, + "LOGP": 0.5492000000000001, + "TPSA": 106.46, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)cc(F)c1))C(=O)O", - "INCHIKEY": "QFGMPXZFCIHYIR-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "SDZGVFSSLGTJAJ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "His_3Me", - "FULL_NAME": "3-Methyl-L-Histidine", - "IUPAC_CONDENSED": "His(3-Me)", - "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2NO2_4CF3", + "FULL_NAME": "(S)-2-amino-3-(2-nitro-4-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NO2,4-CF3)", + "IUPAC": "(2S)-2-amino-3-(2-nitro-4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 169.184, - "LOGP": -0.6255000000000002, - "TPSA": 81.14, - "POPULARITY": 33.7, + "ANALOG": "Phe", + "MOL_WT": 278.1859999999999, + "LOGP": 1.568, + "TPSA": 106.46, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cncn1C))C(=O)O", - "INCHIKEY": "JDHILDINMRGULE-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1[N+](=O)[O-])C(F)(F)F))C(=O)O", + "INCHIKEY": "PJILYQVCCFLYSL-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Ser_Me", - "FULL_NAME": "O-Methyl-D-Serine", - "IUPAC_CONDENSED": "D-Ser(Me)", - "IUPAC": "(2R)-2-amino-3-methoxypropanoic acid", + "PQ_SYMBOL": "Phe_2NO2_4CN", + "FULL_NAME": "(S)-2-amino-3-(4-cyano-2-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NO2,4-CN)", + "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)-2-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -0.9552999999999998, - "TPSA": 72.55, - "POPULARITY": 14.3, + "ANALOG": "Phe", + "MOL_WT": 235.19899999999998, + "LOGP": 0.42087999999999987, + "TPSA": 130.25, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](COC)C(=O)O", - "INCHIKEY": "KNTFCRCCPLEUQZ-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "PWAANDSNQHWUET-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_35diCl", - "FULL_NAME": "3,5-Dichloro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3,5-diCl)", - "IUPAC": "(2S)-2-amino-3-(3,5-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2NO2_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-nitrobenzoic acid", + "IUPAC_CONDENSED": "Phe(2-NO2,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-nitrobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 234.082, - "LOGP": 1.9478, - "TPSA": 63.32000000000001, - "POPULARITY": 6.8, + "MOL_WT": 254.19799999999995, + "LOGP": 0.24739999999999973, + "TPSA": 143.76, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)cc(Cl)c1))C(=O)O", - "INCHIKEY": "UAODYKLBUMXKDC-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1[N+](=O)[O-])C(=O)O))C(=O)O", + "INCHIKEY": "TUHDGYXTIWOGES-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-bhaThr", - "FULL_NAME": "D-Beta-Homoallothreonine, (3S,4S)-Beta-Homoallothreonine", - "IUPAC_CONDENSED": "D-bhaThr", - "IUPAC": "(3S,4S)-3-amino-4-hydroxypentanoic acid", + "PQ_SYMBOL": "Phe_2NO2_4OMe", + "FULL_NAME": "(S)-2-amino-3-(4-methoxy-2-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NO2,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-methoxy-2-nitrophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Thr", - "MOL_WT": 133.14700000000002, - "LOGP": -0.8308000000000006, - "TPSA": 83.55, - "POPULARITY": 8.7, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 240.21499999999997, + "LOGP": 0.5578000000000001, + "TPSA": 115.69000000000001, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H]([C@@H](O)C)CC(=O)O", - "INCHIKEY": "NIVRJEWVLMOZNV-IMJSIDKUSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)cc1[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "MWEASQYLIDPNTB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Thr_PO3H2", - "FULL_NAME": "O-Phospho-D-Threonine, (2R,3S)-O-Phosphono-Threonine", - "IUPAC_CONDENSED": "D-Thr(PO3H2)", - "IUPAC": "(2S,3R)-3-amino-4-hydroxy-4-oxobutan-2-yl dihydrogen phosphate", + "PQ_SYMBOL": "Phe_2NO2_5OMe", + "FULL_NAME": "(S)-2-amino-3-(5-methoxy-2-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-NO2,5-OMe)", + "IUPAC": "(2S)-2-amino-3-(5-methoxy-2-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 199.099, - "LOGP": -1.1039000000000005, - "TPSA": 130.07999999999998, - "POPULARITY": 10.6, + "ANALOG": "Tyr", + "MOL_WT": 240.21499999999997, + "LOGP": 0.5578000000000001, + "TPSA": 115.69000000000001, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H]([C@@H](OP(=O)(O)O)C)C(=O)O", - "INCHIKEY": "USRGIUJOYOXOQJ-STHAYSLISA-N" + "SMILES": "N[C@@H](Cc1(cc(OC)ccc1[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "LKLUGRJBXBWZEK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Pro_4Samino", - "FULL_NAME": "(4S)-4-Amino-L-Proline", - "IUPAC_CONDENSED": "Pro(4S-amino)", - "IUPAC": "(2S,4S)-4-aminopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2OBn_5CF3", + "FULL_NAME": "(S)-2-amino-3-(2-((benzyloxy)methyl)-5-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OBn,5-CF3)", + "IUPAC": "(2S)-2-amino-3-(2-(benzyloxymethyl)-5-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 130.14700000000002, - "LOGP": -1.2397999999999993, - "TPSA": 75.35, - "POPULARITY": 23.5, + "ANALOG": "Phe", + "MOL_WT": 353.34, + "LOGP": 3.3766000000000016, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](N)C1)C(=O)O", - "INCHIKEY": "SHINASQYHDCLEU-IMJSIDKUSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1COCc2(ccccc2))C(F)(F)F))C(=O)O", + "INCHIKEY": "DAIQAINVAGFNEB-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "Asn_Me", - "FULL_NAME": "N4-Methyl-L-Asparagine", - "IUPAC_CONDENSED": "Asn(Me)", - "IUPAC": "(2S)-2-amino-3-(methylcarbamoyl)propanoic acid", + "PQ_SYMBOL": "Phe_2OCF3", + "FULL_NAME": "(S)-2-amino-3-(2-(trifluoromethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OCF3)", + "IUPAC": "(2S)-2-amino-3-(2-((trifluoromethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 146.146, - "LOGP": -1.4655999999999998, - "TPSA": 92.42, - "POPULARITY": 33.4, + "ANALOG": "Tyr", + "MOL_WT": 249.18799999999993, + "LOGP": 1.5396000000000003, + "TPSA": 72.55, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)NC)C(=O)O", - "INCHIKEY": "CFRMVEKWKKDNAH-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(ccccc1OC(F)(F)F))C(=O)O", + "INCHIKEY": "ILPKLBNKYRAICX-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Tyr_Me", - "FULL_NAME": "O-Methyl-L-Tyrosine", - "IUPAC_CONDENSED": "Tyr(Me)", - "IUPAC": "(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2OCF3_5NO2", + "FULL_NAME": "(S)-2-amino-3-(5-nitro-2-(trifluoromethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OCF3,5-NO2)", + "IUPAC": "(2S)-2-amino-3-(5-nitro-2-((trifluoromethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 195.218, - "LOGP": 0.6496, - "TPSA": 72.55, - "POPULARITY": 39.4, + "MOL_WT": 294.18499999999995, + "LOGP": 1.4478, + "TPSA": 115.69000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)cc1))C(=O)O", - "INCHIKEY": "GEYBMYRBIABFTA-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1OC(F)(F)F)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "MYHGAVZFZLMLIP-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Trp_6F", - "FULL_NAME": "6-Fluoro-D-Tryptophan", - "IUPAC_CONDENSED": "D-Trp(6-F)", - "IUPAC": "(2R)-2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_2OCHF2", + "FULL_NAME": "(S)-2-amino-3-(2-(difluoromethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OCHF2)", + "IUPAC": "(2S)-2-amino-3-(2-((difluoromethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 222.21899999999997, - "LOGP": 1.2614000000000003, - "TPSA": 79.11, - "POPULARITY": 12.3, + "ANALOG": "Tyr", + "MOL_WT": 231.19799999999995, + "LOGP": 1.2424000000000002, + "TPSA": 72.55, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(cc(F)ccc12)))C(=O)O", - "INCHIKEY": "YMEXGEAJNZRQEH-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1OC(F)F))C(=O)O", + "INCHIKEY": "BKVQCKOCBSJQSZ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_34diF", - "FULL_NAME": "3,4-Difluoro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3,4-diF)", - "IUPAC": "(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2OH", + "FULL_NAME": "2-Hydroxy-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(2-OH)", + "IUPAC": "(2S)-2-amino-3-(2-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, - "TPSA": 63.32000000000001, - "POPULARITY": 13.3, + "ANALOG": "Tyr", + "MOL_WT": 181.19099999999997, + "LOGP": 0.3466, + "TPSA": 83.55, + "POPULARITY": 8.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)c(F)c1))C(=O)O", - "INCHIKEY": "PRAWYXDDKCVZTL-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1O))C(=O)O", + "INCHIKEY": "WRFPVMFCRNYQNR-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Phe_34diF", - "FULL_NAME": "3,4-Difluoro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3,4-diF)", - "IUPAC": "(2R)-2-amino-3-(3,4-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_2OH_3F", + "FULL_NAME": "(2S)-2-amino-3-(3-fluoro-2-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OH,3-F)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-2-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, - "TPSA": 63.32000000000001, - "POPULARITY": 11.9, + "ANALOG": "Tyr", + "MOL_WT": 199.18099999999998, + "LOGP": 0.48570000000000013, + "TPSA": 83.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(F)c(F)c1))C(=O)O", - "INCHIKEY": "PRAWYXDDKCVZTL-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(F)c1O))C(=O)O", + "INCHIKEY": "SXLIICLRRKYPSD-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ala_N3", - "FULL_NAME": "3-Azido-L-Alanine", - "IUPAC_CONDENSED": "Ala(N3)", - "IUPAC": "(2S)-2-amino-3-azidopropanoic acid", + "PQ_SYMBOL": "Phe_2OH_4tBu", + "FULL_NAME": "(S)-2-amino-3-(4-(tert-butyl)-2-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OH,4-tBu)", + "IUPAC": "(2S)-2-amino-3-(4-(tert-butyl)-2-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 130.107, - "LOGP": -0.29140000000000016, - "TPSA": 112.08, - "POPULARITY": 7.5, + "ANALOG": "Tyr", + "MOL_WT": 237.29899999999995, + "LOGP": 1.6441000000000001, + "TPSA": 83.55, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CN=[N+]=[N-])C(=O)O", - "INCHIKEY": "CIFCKCQAKQRJFC-REOHCLBHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1O)C(C)(C)C))C(=O)O", + "INCHIKEY": "JGPDCKDIFJNPAX-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bhArg", - "FULL_NAME": "Beta-Homoarginine, (S)-3-amino-6-Guanidinohexanoic acid", - "IUPAC_CONDENSED": "bhArg", - "IUPAC": "(3S)-3-amino-6-(((amino)(imino)methyl)amino)hexanoic acid", + "PQ_SYMBOL": "Phe_2OH_5Cl", + "FULL_NAME": "5-Chloro-2-hydroxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-OH,5-Cl)", + "IUPAC": "(2S)-2-amino-3-(5-chloro-2-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Arg", - "MOL_WT": 188.231, - "LOGP": -0.948329999999999, - "TPSA": 125.22000000000001, - "POPULARITY": 21.8, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 215.636, + "LOGP": 1.0, + "TPSA": 83.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC(=N)N)CC(=O)O", - "INCHIKEY": "VNWXCGKMEWXYBP-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1O))C(=O)O", + "INCHIKEY": "DXLFYVYETGDOGT-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "hGln", - "FULL_NAME": "Homo-L-Glutamine", - "IUPAC_CONDENSED": "hGln", - "IUPAC": "(2S)-2-amino-5-carbamoylpentanoic acid", + "PQ_SYMBOL": "Phe_2OH_5Ph_4CN", + "FULL_NAME": "(S)-2-amino-3-(4'-cyano-4-hydroxy-[1,1'-biphenyl]-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OH,5-Ph(4-CN))", + "IUPAC": "(2S)-2-amino-3-(2-hydroxy-5-(4-(nitrilomethyl)phenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 160.173, - "LOGP": -0.9460999999999993, - "TPSA": 106.41000000000001, - "POPULARITY": 9.1, + "ANALOG": "Tyr", + "MOL_WT": 282.299, + "LOGP": 1.88528, + "TPSA": 107.33999999999999, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCC(=O)N)C(=O)O", - "INCHIKEY": "YZJSUQQZGCHHNQ-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1O)c2(ccc(C#N)cc2)))C(=O)O", + "INCHIKEY": "WZHRBHKUVWJWDF-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "bAla_3SEtCONH2", - "FULL_NAME": "Beta-L-Homoglutamine", - "IUPAC_CONDENSED": "bAla(3S-EtCONH2)", - "IUPAC": "(3S)-3-amino-5-carbamoylpentanoic acid", + "PQ_SYMBOL": "Phe_2OH_5tBu", + "FULL_NAME": "(S)-2-amino-3-(5-(tert-butyl)-2-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OH,5-tBu)", + "IUPAC": "(2S)-2-amino-3-(5-(tert-butyl)-2-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Gln", - "MOL_WT": 160.173, - "LOGP": -0.9460999999999993, - "TPSA": 106.41000000000001, - "POPULARITY": 20.4, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 237.29899999999995, + "LOGP": 1.6441000000000001, + "TPSA": 83.55, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)N)CC(=O)O", - "INCHIKEY": "IDNSGZOFDGAHTI-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1O)C(C)(C)C))C(=O)O", + "INCHIKEY": "QTPBNPXYWOFVJR-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Thr_Me", - "FULL_NAME": "O-Methyl-D-Threonine", - "IUPAC_CONDENSED": "D-Thr(Me)", - "IUPAC": "(2R,3S)-2-amino-3-methoxybutanoic acid", + "PQ_SYMBOL": "Phe_2OMOM", + "FULL_NAME": "Phe(2-OMOM)", + "IUPAC_CONDENSED": "Phe(2-OMOM)", + "IUPAC": "(2S)-2-amino-3-(2-(methoxymethoxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 133.147, - "LOGP": -0.5668000000000002, - "TPSA": 72.55, - "POPULARITY": 6.6, + "ANALOG": "Tyr", + "MOL_WT": 225.24399999999994, + "LOGP": 0.6236999999999999, + "TPSA": 81.78, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H]([C@@H](OC)C)C(=O)O", - "INCHIKEY": "FYCWLJLGIAUCCL-IUYQGCFVSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1OCOC))C(=O)O", + "INCHIKEY": "VALKSSASPYXQDS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "aIle", - "FULL_NAME": "Allo-L-Isoleucine, (2S,3R)-Isoleucine", - "IUPAC_CONDENSED": "aIle", - "IUPAC": "(2S,3R)-2-amino-3-methylpentanoic acid", + "PQ_SYMBOL": "Phe_2OMe", + "FULL_NAME": "(2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol", + "IUPAC_CONDENSED": "Phe(2-OMe)", + "IUPAC": "(2S)-2-amino-3-(2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ile", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 43.7, + "ANALOG": "Tyr", + "MOL_WT": 195.21799999999996, + "LOGP": 0.6496, + "TPSA": 72.55, + "POPULARITY": 12.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](C)CC)C(=O)O", - "INCHIKEY": "AGPKZVBTJJNPAG-UHNVWZDZSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1OC))C(=O)O", + "INCHIKEY": "SEUPQWHWULSGJC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Pro_4SF", - "FULL_NAME": "cis-4-Fluoro-L-Proline", - "IUPAC_CONDENSED": "Pro(4S-F)", - "IUPAC": "(2S,4S)-4-fluoropyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2OMe_3Cl", + "FULL_NAME": "(S)-2-amino-3-(3-chloro-2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,3-Cl)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 133.122, - "LOGP": -0.22900000000000015, - "TPSA": 49.33, - "POPULARITY": 16.8, + "ANALOG": "Tyr", + "MOL_WT": 229.66299999999995, + "LOGP": 1.3030000000000002, + "TPSA": 72.55, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](F)C1)C(=O)O", - "INCHIKEY": "ZIWHMENIDGOELV-IMJSIDKUSA-N" + "SMILES": "N[C@@H](Cc1(cccc(Cl)c1OC))C(=O)O", + "INCHIKEY": "CTGFLAJTRCVESO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Pro_4RF", - "FULL_NAME": "trans-4-Fluoro-L-Proline", - "IUPAC_CONDENSED": "Pro(4R-F)", - "IUPAC": "(2S,4R)-4-fluoropyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2OMe_3F", + "FULL_NAME": "(S)-2-amino-3-(3-fluoro-2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,3-F)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 133.122, - "LOGP": -0.22900000000000015, - "TPSA": 49.33, - "POPULARITY": 23.5, + "ANALOG": "Tyr", + "MOL_WT": 213.20799999999997, + "LOGP": 0.7887000000000002, + "TPSA": 72.55, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](F)C1)C(=O)O", - "INCHIKEY": "ZIWHMENIDGOELV-DMTCNVIQSA-N" + "SMILES": "N[C@@H](Cc1(cccc(F)c1OC))C(=O)O", + "INCHIKEY": "DZDIMQMNUOMEAX-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Pro_4RF", - "FULL_NAME": "cis-4-Fluoro-D-Proline", - "IUPAC_CONDENSED": "D-Pro(4R-F)", - "IUPAC": "(2R,4R)-4-fluoropyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2OMe_4CN", + "FULL_NAME": "4-cyano-2-methoxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(2-OMe,4-CN)", + "IUPAC": "(2S)-2-amino-3-(2-methoxy-4-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 133.122, - "LOGP": -0.22900000000000015, - "TPSA": 49.33, - "POPULARITY": 6.9, + "ANALOG": "Tyr", + "MOL_WT": 220.22799999999998, + "LOGP": 0.5212800000000002, + "TPSA": 96.34000000000002, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@@H](F)C1)C(=O)O", - "INCHIKEY": "ZIWHMENIDGOELV-QWWZWVQMSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1OC))C(=O)O", + "INCHIKEY": "VUXGBHGWXGCDSW-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Pip", - "FULL_NAME": "L-Pipecolic acid, L-Homoproline", - "IUPAC_CONDENSED": "Pip", - "IUPAC": "(2S)-piperidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2OMe_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-methoxybenzoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-methoxybenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.2131, - "TPSA": 49.33, - "POPULARITY": 45.2, + "ANALOG": "Tyr", + "MOL_WT": 239.22699999999995, + "LOGP": 0.3478, + "TPSA": 109.85000000000001, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CCCC1)C(=O)O", - "INCHIKEY": "HXEACLLIILLPRG-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1OC)C(=O)O))C(=O)O", + "INCHIKEY": "CZIBHXBFGQRHCH-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-Abu", - "FULL_NAME": "(2S)-2-(Methylamino)butanoic acid", - "IUPAC_CONDENSED": "Me-Abu", - "IUPAC": "(2S)-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Phe_2OMe_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.06899999999999967, - "TPSA": 49.33, - "POPULARITY": 22.4, + "ANALOG": "Tyr", + "MOL_WT": 229.66299999999998, + "LOGP": 1.3030000000000002, + "TPSA": 72.55, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CC)C(=O)O", - "INCHIKEY": "CQJAWZCYNRBZDL-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1OC))C(=O)O", + "INCHIKEY": "CRVNEIVGFSMKNQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ser_Me", - "FULL_NAME": "O-Methyl-L-Serine", - "IUPAC_CONDENSED": "Ser(Me)", - "IUPAC": "(2S)-2-amino-3-methoxypropanoic acid", + "PQ_SYMBOL": "Phe_2OMe_4F", + "FULL_NAME": "(S)-2-amino-3-(4-fluoro-2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -0.9552999999999998, + "ANALOG": "Tyr", + "MOL_WT": 213.20799999999997, + "LOGP": 0.7887000000000002, "TPSA": 72.55, - "POPULARITY": 22.5, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC)C(=O)O", - "INCHIKEY": "KNTFCRCCPLEUQZ-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1OC))C(=O)O", + "INCHIKEY": "AOIQADHQEFSRNL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "2-aminoindan-2-CO2H", - "FULL_NAME": "2-amino-2-indancarboxylic acid", - "IUPAC_CONDENSED": "2-aminoindan-2-CO2H", - "IUPAC": "2-aminoindane-2-carboxylic acid", + "PQ_SYMBOL": "Phe_2OMe_5Ac", + "FULL_NAME": "(S)-3-(5-acetyl-2-methoxyphenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,5-Ac)", + "IUPAC": "(2S)-3-(5-(acetyl)-2-methoxyphenyl)-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 177.20299999999995, - "LOGP": 0.5672999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 18.9, + "ANALOG": "Tyr", + "MOL_WT": 237.25499999999994, + "LOGP": 0.8521999999999998, + "TPSA": 89.62, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "NC2(Cc1(ccccc1C2))C(=O)O", - "INCHIKEY": "UHQFXIWMAQOCAN-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1OC)C(=O)C))C(=O)O", + "INCHIKEY": "YUVCAIOWQHLTOB-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_2SiBu", - "FULL_NAME": "(S)-2-(aminomethyl)-4-methylpentanoic acid, L-Beta2-Homoleucine", - "IUPAC_CONDENSED": "bAla(2S-iBu)", - "IUPAC": "(2S)-2-(aminomethyl)-4-methylpentanoic acid", + "PQ_SYMBOL": "Phe_2OMe_5Br", + "FULL_NAME": "(S)-2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,5-Br)", + "IUPAC": "(2S)-2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.6920000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 13.9, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 274.114, + "LOGP": 1.4121000000000001, + "TPSA": 72.55, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "NC[C@H](CC(C)C)C(=O)O", - "INCHIKEY": "IAXQYBCPMFDMOJ-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cc(Br)ccc1OC))C(=O)O", + "INCHIKEY": "REWQRRCVTMPNHM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ala_cBu", - "FULL_NAME": "Beta-cyclobutyl-L-alanine", - "IUPAC_CONDENSED": "Ala(cBu)", - "IUPAC": "(2S)-2-amino-3-cyclobutylpropanoic acid", + "PQ_SYMBOL": "Phe_2OMe_5CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-4-methoxybenzoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,5-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-methoxybenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 14, + "ANALOG": "Tyr", + "MOL_WT": 239.22699999999995, + "LOGP": 0.3478, + "TPSA": 109.85000000000001, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC1(CCC1))C(=O)O", - "INCHIKEY": "SRGOJUDAJKUDAZ-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1OC)C(=O)O))C(=O)O", + "INCHIKEY": "BVVLWXUBFSPWJW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NBuNH2-G", - "FULL_NAME": "N-(4-aminobutyl)-Glycine", - "IUPAC_CONDENSED": "NH2Bu-Gly", - "IUPAC": "2-((4-aminobutyl)amino)acetic acid", + "PQ_SYMBOL": "Phe_2OMe_5Cl", + "FULL_NAME": "(S)-2-amino-3-(5-chloro-2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,5-Cl)", + "IUPAC": "(2S)-2-amino-3-(5-chloro-2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 146.19000000000003, - "LOGP": -0.6004999999999998, - "TPSA": 75.35, - "POPULARITY": 34.7, + "ANALOG": "Tyr", + "MOL_WT": 229.66299999999998, + "LOGP": 1.303, + "TPSA": 72.55, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N(CCCCN)CC(=O)O", - "INCHIKEY": "OGAULEBSQQMUKP-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1OC))C(=O)O", + "INCHIKEY": "GYEARKBBUBYION-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NPrNH2-G", - "FULL_NAME": "N-(3-aminopropyl)-Glycine", - "IUPAC_CONDENSED": "H2NPr-Gly", - "IUPAC": "2-((3-aminopropyl)amino)acetic acid", + "PQ_SYMBOL": "Phe_2OMe_5NO2", + "FULL_NAME": "(S)-2-amino-3-(2-methoxy-5-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,5-NO2)", + "IUPAC": "(2S)-2-amino-3-(2-methoxy-5-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 132.163, - "LOGP": -0.9905999999999995, - "TPSA": 75.35, - "POPULARITY": 21.8, + "ANALOG": "Tyr", + "MOL_WT": 240.21499999999995, + "LOGP": 0.5578000000000001, + "TPSA": 115.69000000000001, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N(CCCN)CC(=O)O", - "INCHIKEY": "DHGYLUFLENKZHH-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1OC)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "QUYPVQLXQVVAGB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NEtNH2-G", - "FULL_NAME": "N-(2-aminoethyl)-Glycine", - "IUPAC_CONDENSED": "H2NEt-Gly", - "IUPAC": "2-((2-aminoethyl)amino)acetic acid", + "PQ_SYMBOL": "Phe_2OMe_6NO2", + "FULL_NAME": "(S)-2-amino-3-(2-methoxy-6-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-OMe,6-NO2)", + "IUPAC": "(2S)-2-amino-3-(2-methoxy-6-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 118.13599999999998, - "LOGP": -1.3806999999999996, - "TPSA": 75.35, - "POPULARITY": 26.7, + "ANALOG": "Tyr", + "MOL_WT": 240.21499999999997, + "LOGP": 0.5578000000000001, + "TPSA": 115.69000000000001, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N(CCN)CC(=O)O", - "INCHIKEY": "PIINGYXNCHTJTF-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c(OC)cccc1[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "HDGUHYNXCFJPJO-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ac3c", - "FULL_NAME": "1-aminocyclopropane-1-carboxylic acid", - "IUPAC_CONDENSED": "Ac3c", - "IUPAC": "1-aminocyclopropanecarboxylic acid", + "PQ_SYMBOL": "Phe_2Ph", + "FULL_NAME": "(S)-3-([1,1'-biphenyl]-2-yl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Phe(2-Ph)", + "IUPAC": "(2S)-2-amino-3-(2-phenylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 101.10499999999999, - "LOGP": -0.43770000000000003, + "ANALOG": "Phe", + "MOL_WT": 241.29, + "LOGP": 2.308, "TPSA": 63.32000000000001, - "POPULARITY": 34.8, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "NC1(CC1)C(=O)O", - "INCHIKEY": "PAJPWUMXBYXFCZ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1c2(ccccc2)))C(=O)O", + "INCHIKEY": "DBMVJVZQGTXWTP-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "NEt-G", - "FULL_NAME": "N-ethylglycine", - "IUPAC_CONDENSED": "Et-Gly", - "IUPAC": "2-(ethylamino)acetic acid", + "PQ_SYMBOL": "Phe_2_1SMOMEt_4F", + "FULL_NAME": "(S)-2-amino-3-(4-fluoro-2-((S)-1-(methoxymethoxy)ethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-(1S-MOM-Et),4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-2-((1S)-1-(methoxymethoxy)ethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 103.12099999999998, - "LOGP": -0.31949999999999995, - "TPSA": 49.33, - "POPULARITY": 23.3, + "ANALOG": "Phe", + "MOL_WT": 271.28799999999995, + "LOGP": 1.4616, + "TPSA": 81.78, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(CC)CC(=O)O", - "INCHIKEY": "YPIGGYHFMKJNKV-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1[C@@H](OCOC)C))C(=O)O", + "INCHIKEY": "WDNZZOKSCVCYQP-UFBFGSQYSA-N" }, { - "PQ_SYMBOL": "Ala_Cl", - "FULL_NAME": "Beta-chloro-L-alanine", - "IUPAC_CONDENSED": "Ala(Cl)", - "IUPAC": "(2R)-2-amino-3-chloropropanoic acid", + "PQ_SYMBOL": "Phe_2ethynyl", + "FULL_NAME": "(S)-2-amino-3-(2-ethynylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-ethynyl)", + "IUPAC": "(2S)-2-amino-3-(2-(ethynyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 123.53899999999997, - "LOGP": -0.36290000000000006, + "ANALOG": "Phe", + "MOL_WT": 189.21399999999997, + "LOGP": 0.6223000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 11.9, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCl)C(=O)O", - "INCHIKEY": "ASBJGPTTYPEMLP-REOHCLBHSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C#C))C(=O)O", + "INCHIKEY": "APKBULUIYAENSD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "morpholine-3-CO2H_S", - "FULL_NAME": "(S)-3-carboxymorpholine", - "IUPAC_CONDENSED": "morpholine-3-CO2H(S)", - "IUPAC": "(3S)-morpholine-3-carboxylic acid", + "PQ_SYMBOL": "Phe_2iPr", + "FULL_NAME": "(S)-2-amino-3-(2-isopropylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(2-iPr)", + "IUPAC": "(2S)-2-amino-3-(2-(propan-2-yl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 131.131, - "LOGP": -0.9406000000000001, - "TPSA": 58.56, - "POPULARITY": 11.4, + "ANALOG": "Phe", + "MOL_WT": 207.27299999999997, + "LOGP": 1.7644000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](COCC1)C(=O)O", - "INCHIKEY": "JUNOWSHJELIDQP-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C(C)C))C(=O)O", + "INCHIKEY": "VHNJMPJZDTZETC-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Pro_44diF", - "FULL_NAME": "4,4-difluoro-L-Proline", - "IUPAC_CONDENSED": "Pro(4,4-diF)", - "IUPAC": "(2S)-4,4-difluoropyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_34_5triF", + "FULL_NAME": "(S)-2-amino-3-(3,4,5-trifluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,4,5-triF)", + "IUPAC": "(2S)-2-amino-3-(3,4,5-trifluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 151.11200000000002, - "LOGP": 0.06819999999999976, - "TPSA": 49.33, - "POPULARITY": 8.5, + "ANALOG": "Phe", + "MOL_WT": 219.16199999999998, + "LOGP": 1.0583000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC(F)(F)C1)C(=O)O", - "INCHIKEY": "ZPBIYZHGBPBZCK-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(cc(F)c(F)c(F)c1))C(=O)O", + "INCHIKEY": "SFKCVRLOYOHGFK-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ala_CF3", - "FULL_NAME": "(S)-2-amino-4,4,4-trifluoro-butyric acid", - "IUPAC_CONDENSED": "Ala(CF3)", - "IUPAC": "(2S)-2-amino-4,4,4-trifluorobutanoic acid", + "PQ_SYMBOL": "Phe_34_5triOMe", + "FULL_NAME": "(S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,4,5-triOMe)", + "IUPAC": "(2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 157.091, - "LOGP": 0.3506999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 15.5, + "ANALOG": "Tyr", + "MOL_WT": 255.26999999999995, + "LOGP": 0.6667999999999998, + "TPSA": 91.01, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(F)(F)F)C(=O)O", - "INCHIKEY": "AQPCXCOPDSEKQT-REOHCLBHSA-N" + "SMILES": "N[C@@H](Cc1(cc(OC)c(OC)c(OC)c1))C(=O)O", + "INCHIKEY": "AYPXBNMIJGVJDE-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Gaba", - "FULL_NAME": "gamma-aminobutyric-acid", - "IUPAC_CONDENSED": "Gaba", - "IUPAC": "4-aminobutanoic acid", + "PQ_SYMBOL": "Phe_34diCN", + "FULL_NAME": "(S)-2-amino-3-(3,4-dicyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,4-diCN)", + "IUPAC": "(2S)-2-amino-3-(3,4-bis(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Gly", - "MOL_WT": 103.12099999999998, - "LOGP": -0.19009999999999977, - "TPSA": 63.32000000000001, - "POPULARITY": 19, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 215.212, + "LOGP": 0.38436, + "TPSA": 110.89999999999999, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "NCCCC(=O)O", - "INCHIKEY": "BTCSSZJGUNDROE-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)c(C#N)c1))C(=O)O", + "INCHIKEY": "CTNQYACBNXLFKC-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "EtOH-Gaba", - "FULL_NAME": "2-Morpholineacetic acid", - "IUPAC_CONDENSED": "EtOH-Gaba", - "IUPAC": "2-(morpholin-2-yl)acetic acid", + "PQ_SYMBOL": "Phe_34diCO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)phthalic acid", + "IUPAC_CONDENSED": "Phe(3,4-diCO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzene-1,2-dicarboxylic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Pro", - "MOL_WT": 145.15800000000002, - "LOGP": -0.5505000000000002, - "TPSA": 58.56, - "POPULARITY": 10.6, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 253.20999999999998, + "LOGP": 0.03739999999999977, + "TPSA": 137.92000000000002, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N1CC(OCC1)CC(=O)O", - "INCHIKEY": "TWCXRVFSIAWFMA-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(c1)C(=O)O))C(=O)O", + "INCHIKEY": "DSZCXCQDLAVEHT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "acHexGaba", - "FULL_NAME": "3-aminoadamantane-1-carboxylic acid", - "IUPAC_CONDENSED": "acHexGaba", - "IUPAC": "3-aminoadamantane-1-carboxylic acid", + "PQ_SYMBOL": "Phe_34diCl", + "FULL_NAME": "3,4-Dichloro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3,4-diCl)", + "IUPAC": "(2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 195.26199999999997, - "LOGP": 1.3687, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478, "TPSA": 63.32000000000001, - "POPULARITY": 8.3, + "POPULARITY": 24.8, "PROTECTED": "TRUE", - "SMILES": "NC31CC2(CC(CC(C1)C2)C3)C(=O)O", - "INCHIKEY": "ZBPOKYGSYKBAAW-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)c(Cl)c1))C(=O)O", + "INCHIKEY": "NRCSJHVDTAAISV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "4-aminomethyl-cHex-1-CO2H", - "FULL_NAME": "Tranexamic acid", - "IUPAC_CONDENSED": "4-aminomethyl-cHex-1-CO2H", - "IUPAC": "4-(aminomethyl)cyclohexanecarboxylic acid", + "PQ_SYMBOL": "Phe_34diF", + "FULL_NAME": "3,4-Difluoro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3,4-diF)", + "IUPAC": "(2S)-2-amino-3-(3,4-difluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "epsilon", - "ANALOG": "Ala", - "MOL_WT": 157.213, - "LOGP": 0.8361000000000001, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, "TPSA": 63.32000000000001, - "POPULARITY": 13.9, - "PROTECTED": "TRUE", - "SMILES": "NCC1CCC(CC1)C(=O)O", - "INCHIKEY": "GYDJEQRTZSCIOI-UHFFFAOYSA-N" - }, - { - "PQ_SYMBOL": "bAla_3SCH2OH", - "FULL_NAME": "L-beta-Homoserine", - "IUPAC_CONDENSED": "bAla(3S-CH2OH)", - "IUPAC": "(3R)-3-amino-4-hydroxybutanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999999, - "LOGP": -1.2192999999999998, - "TPSA": 83.55, - "POPULARITY": 24.8, + "POPULARITY": 13.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CO)CC(=O)O", - "INCHIKEY": "BUZICZZQJDLXJN-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(F)c1))C(=O)O", + "INCHIKEY": "PRAWYXDDKCVZTL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Tyr_Et", - "FULL_NAME": "O-Ethyl-L-Tyrosine", - "IUPAC_CONDENSED": "Tyr(Et)", - "IUPAC": "(2S)-2-amino-3-(4-ethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_34diMe", + "FULL_NAME": "3,4-Dimethyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3,4-diMe)", + "IUPAC": "(2S)-2-amino-3-(3,4-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 1.0396999999999998, - "TPSA": 72.55, - "POPULARITY": 17.6, + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.25784, + "TPSA": 63.32000000000001, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OCC)cc1))C(=O)O", - "INCHIKEY": "RMYPEYHEPIZYDJ-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)c(C)c1))C(=O)O", + "INCHIKEY": "PHTDECHKNDJYMG-JTQLQIEISA-N" }, { "PQ_SYMBOL": "Phe_34diOMe", @@ -12026,3386 +46442,3386 @@ "MOL_WT": 225.24399999999997, "LOGP": 0.6581999999999999, "TPSA": 81.78, - "POPULARITY": 13.2, + "POPULARITY": 13.4, "PROTECTED": "TRUE", "SMILES": "N[C@@H](Cc1(ccc(OC)c(OC)c1))C(=O)O", "INCHIKEY": "VWTFNYVAFGYEKI-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Tic_7OH", - "FULL_NAME": "(S)-7-Hydroxy-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic acid", - "IUPAC_CONDENSED": "Tic(7-OH)", - "IUPAC": "(4S)-9-hydroxy-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + "PQ_SYMBOL": "Phe_35diCF3", + "FULL_NAME": "(2S)-2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(3,5-diCF3)", + "IUPAC": "(2S)-2-amino-3-(3,5-bis(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 193.20199999999994, - "LOGP": 0.49109999999999987, - "TPSA": 69.56, - "POPULARITY": 11.4, + "ANALOG": "Phe", + "MOL_WT": 301.186, + "LOGP": 2.6786000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 9.6, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](Cc1(ccc(O)cc1C2))C(=O)O", - "INCHIKEY": "HIKCRLDSCSWXML-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(cc(cc(c1)C(F)(F)F)C(F)(F)F))C(=O)O", + "INCHIKEY": "NMTMNIDBMOGRKI-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phg_4Cl", - "FULL_NAME": "L-4-Chlorophenylglycine", - "IUPAC_CONDENSED": "Phg(4-Cl)", - "IUPAC": "(2S)-2-amino-2-(4-chlorophenyl)acetic acid", + "PQ_SYMBOL": "Phe_35diCl", + "FULL_NAME": "3,5-Dichloro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3,5-diCl)", + "IUPAC": "(2S)-2-amino-3-(3,5-dichlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 185.60999999999999, - "LOGP": 1.4244, + "ANALOG": "Phe", + "MOL_WT": 234.082, + "LOGP": 1.9478, "TPSA": 63.32000000000001, - "POPULARITY": 12.9, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(Cl)cc1))C(=O)O", - "INCHIKEY": "QGJGBYXRJVIYGA-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)cc(Cl)c1))C(=O)O", + "INCHIKEY": "UAODYKLBUMXKDC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "N_4piperidyl-G", - "FULL_NAME": "N-4-Piperidinyl-Glycine", - "IUPAC_CONDENSED": "4-piperidyl-Gly", - "IUPAC": "2-((piperidin-4-yl)amino)acetic acid", + "PQ_SYMBOL": "Phe_35diCl_4F", + "FULL_NAME": "(S)-2-Amino-3-(3,5-dichloro-4-fluorophenyl)propanoic Acid", + "IUPAC_CONDENSED": "Phe(3,5-diCl,4-F)", + "IUPAC": "(2S)-2-amino-3-(3,5-dichloro-4-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 158.201, - "LOGP": -0.5873999999999997, - "TPSA": 61.36, - "POPULARITY": 10.8, + "ANALOG": "Phe", + "MOL_WT": 252.07199999999997, + "LOGP": 2.0869, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C1(CCNCC1))CC(=O)O", - "INCHIKEY": "GMYSPKJLZSKGSC-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)c(F)c(Cl)c1))C(=O)O", + "INCHIKEY": "XLALGJXCEMPOPB-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Pro_34dehydro", - "FULL_NAME": "(3,4)-Dehydro-L-Proline", - "IUPAC_CONDENSED": "Pro(3,4-dehydro)", - "IUPAC": "(2S)-2,5-dihydro-1H-pyrrole-2-carboxylic acid", + "PQ_SYMBOL": "Phe_35diCl_4OMe", + "FULL_NAME": "(S)-2-amino-3-(3,5-dichloro-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,5-diCl,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(3,5-dichloro-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 113.116, - "LOGP": -0.4010000000000001, - "TPSA": 49.33, - "POPULARITY": 15.7, + "ANALOG": "Tyr", + "MOL_WT": 264.10799999999995, + "LOGP": 1.9564000000000001, + "TPSA": 72.55, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C=CC1)C(=O)O", - "INCHIKEY": "OMGHIGVFLOPEHJ-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)c(OC)c(Cl)c1))C(=O)O", + "INCHIKEY": "ZSUQOXQAJJUKLS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NEt-A", - "FULL_NAME": "N-Ethylalanine", - "IUPAC_CONDENSED": "Et-Ala", - "IUPAC": "(2S)-2-(ethylamino)propanoic acid", + "PQ_SYMBOL": "Phe_35diF", + "FULL_NAME": "3,5-Difluoro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3,5-diF)", + "IUPAC": "(2S)-2-amino-3-(3,5-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.06900000000000012, - "TPSA": 49.33, - "POPULARITY": 17.9, + "ANALOG": "Phe", + "MOL_WT": 201.17199999999997, + "LOGP": 0.9192, + "TPSA": 63.32000000000001, + "POPULARITY": 20.0, "PROTECTED": "TRUE", - "SMILES": "N(CC)[C@@H](C)C(=O)O", - "INCHIKEY": "DATPFTPVGIHCCM-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)cc(F)c1))C(=O)O", + "INCHIKEY": "QFGMPXZFCIHYIR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "5-Ava", - "FULL_NAME": "5-aminovaleric acid", - "IUPAC_CONDENSED": "5-Ava", - "IUPAC": "5-aminopentanoic acid", + "PQ_SYMBOL": "Phe_35diF_4OMe", + "FULL_NAME": "(S)-2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,5-diF,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "delta", - "ANALOG": "Gly", - "MOL_WT": 117.14799999999998, - "LOGP": 0.20000000000000012, - "TPSA": 63.32000000000001, - "POPULARITY": 18.7, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 231.19799999999998, + "LOGP": 0.9278, + "TPSA": 72.55, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "NCCCCC(=O)O", - "INCHIKEY": "JJMDCOVWQOJGCB-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)c(OC)c(F)c1))C(=O)O", + "INCHIKEY": "CWCYNBXXDKLYGK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "6-Ahx", - "FULL_NAME": "6-aminohexanoic acid", - "IUPAC_CONDENSED": "6-Ahx", - "IUPAC": "6-aminohexanoic acid", + "PQ_SYMBOL": "Phe_35diMe", + "FULL_NAME": "(2S)-2-amino-3-(3,5-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,5-diMe)", + "IUPAC": "(2S)-2-amino-3-(3,5-dimethylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "epsilon", - "ANALOG": "Gly", - "MOL_WT": 131.175, - "LOGP": 0.5901000000000001, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.25784, "TPSA": 63.32000000000001, - "POPULARITY": 37.4, + "POPULARITY": 11.1, "PROTECTED": "TRUE", - "SMILES": "NCCCCCC(=O)O", - "INCHIKEY": "SLXKOJJOQWFEFD-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)cc(C)c1))C(=O)O", + "INCHIKEY": "BJEFUMBSVAPULZ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Gaba_33diMe", - "FULL_NAME": "4-amino-3,3-dimethyl-butyric acid", - "IUPAC_CONDENSED": "Gaba(3,3-diMe)", - "IUPAC": "4-amino-3,3-dimethylbutanoic acid", + "PQ_SYMBOL": "Phe_35diMe_4F", + "FULL_NAME": "(S)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,5-diMe,4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 131.17499999999998, - "LOGP": 0.4460000000000001, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 211.236, + "LOGP": 1.3969400000000003, "TPSA": 63.32000000000001, - "POPULARITY": 14, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "NCC(C)(C)CC(=O)O", - "INCHIKEY": "BDEGNHSSXDSZRQ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)c(F)c(C)c1))C(=O)O", + "INCHIKEY": "ZDXQFWPMVPQNOY-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_b_bdiMe", - "FULL_NAME": "3-amino-2,2-dimethyl-propionic acid", - "IUPAC_CONDENSED": "bAla(b,b-diMe)", - "IUPAC": "3-amino-2,2-dimethylpropanoic acid", + "PQ_SYMBOL": "Phe_35diMe_4NH2", + "FULL_NAME": "(S)-2-amino-3-(4-amino-3,5-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,5-diMe,4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-amino-3,5-dimethylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999997, - "LOGP": 0.05590000000000023, - "TPSA": 63.32000000000001, - "POPULARITY": 17.6, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 208.261, + "LOGP": 0.8400399999999999, + "TPSA": 89.34, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "NCC(C)(C)C(=O)O", - "INCHIKEY": "DGNHGRLDBKAPEH-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)c(N)c(C)c1))C(=O)O", + "INCHIKEY": "MMXFOJSYRDUIKR-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Gamma4-Leu", - "FULL_NAME": "(4R)-4-amino-6-methylheptanoic acid", - "IUPAC_CONDENSED": "Gamma4-Leu", - "IUPAC": "(4R)-4-amino-6-methylheptanoic acid", + "PQ_SYMBOL": "Phe_35diMe_4OMe", + "FULL_NAME": "(S)-2-amino-3-(4-methoxy-3,5-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,5-diMe,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-methoxy-3,5-dimethylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Leu", - "MOL_WT": 159.229, - "LOGP": 1.2245999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 10.4, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 223.27199999999996, + "LOGP": 1.2664400000000002, + "TPSA": 72.55, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(C)C)CCC(=O)O", - "INCHIKEY": "NXIZZVSUSXUIEX-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)c(OC)c(C)c1))C(=O)O", + "INCHIKEY": "ZNXKVMBAFAWSKI-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3SMbzl", - "FULL_NAME": "(3S)-3-amino-4-(4-methylphenyl)butanoic Acid", - "IUPAC_CONDENSED": "bAla(3S-Mbzl)", - "IUPAC": "(3S)-3-amino-4-(4-methylphenyl)butanoic acid", + "PQ_SYMBOL": "Phe_35diOMe", + "FULL_NAME": "(S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3,5-diOMe)", + "IUPAC": "(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 225.24399999999997, + "LOGP": 0.6581999999999999, + "TPSA": 81.78, + "POPULARITY": 5.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cc(OC)cc(OC)c1))C(=O)O", + "INCHIKEY": "RGJFWLUOTAIYGQ-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Phe_3Ac", + "FULL_NAME": "(2S)-2-amino-5-[[amino-(cyanoamino)methylidene]amino]pentanoic acid", + "IUPAC_CONDENSED": "Phe(3-Ac)", + "IUPAC": "(2S)-3-(3-(acetyl)phenyl)-2-aminopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.3395200000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 8, + "MOL_WT": 207.22899999999996, + "LOGP": 0.8435999999999999, + "TPSA": 80.39, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)cc1))CC(=O)O", - "INCHIKEY": "OCNPVFDANAYUCR-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)C(=O)C))C(=O)O", + "INCHIKEY": "IBCKYXVMEMSMQM-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3Snaphth2yl", - "FULL_NAME": "(R)-3-Amino-3-(2-naphthyl)-propionic acid", - "IUPAC_CONDENSED": "bAla(3S-naphth-2-yl)", - "IUPAC": "(3R)-3-amino-3-(naphthalen-2-yl)propanoic acid", + "PQ_SYMBOL": "Phe_3Ac_4OMe", + "FULL_NAME": "(S)-3-(3-acetyl-4-methoxyphenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Phe(3-Ac,4-OMe)", + "IUPAC": "(2S)-3-(3-(acetyl)-4-methoxyphenyl)-2-aminopropanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 237.25499999999997, + "LOGP": 0.8521999999999998, + "TPSA": 89.62, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(OC)c(c1)C(=O)C))C(=O)O", + "INCHIKEY": "BBEURLKMSYNZIM-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Phe_3Br", + "FULL_NAME": "3-bromo-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-Br)", + "IUPAC": "(2S)-2-amino-3-(3-bromophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 215.25199999999995, - "LOGP": 2.3143000000000002, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 244.08799999999997, + "LOGP": 1.4035000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 6.9, + "POPULARITY": 13.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c2(ccc1(ccccc1c2)))CC(=O)O", - "INCHIKEY": "JASNXOXPNZWQRV-GFCCVEGCSA-N" + "SMILES": "N[C@@H](Cc1(cccc(Br)c1))C(=O)O", + "INCHIKEY": "GDMOHOYNMWWBAU-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3Snaphth2ylmethyl", - "FULL_NAME": "(3S)-3-amino-4-naphthalen-2-ylbutanoic acid", - "IUPAC_CONDENSED": "bAla(3S-naphth-2-ylmethyl)", - "IUPAC": "(3S)-3-amino-4-(naphthalen-2-yl)butanoic acid", + "PQ_SYMBOL": "Phe_3Br_4F", + "FULL_NAME": "(S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Br,4-F)", + "IUPAC": "(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 229.27899999999997, - "LOGP": 2.1843, + "MOL_WT": 262.078, + "LOGP": 1.5426000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 4.7, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(ccccc1c2)))CC(=O)O", - "INCHIKEY": "WSVMIVFELRCSPA-ZDUSSCGKSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(Br)c1))C(=O)O", + "INCHIKEY": "FZVFOEFLGCXXCP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAad_S", - "FULL_NAME": "beta-L-homoglutamic acid", - "IUPAC_CONDENSED": "bAad(S)", - "IUPAC": "(3S)-3-aminohexanedioic acid", + "PQ_SYMBOL": "Phe_3Bz_4F_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4-chloro-3-(4-fluorobenzoyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Bz(4-F),4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-3-((4-fluorophenyl)carbonyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Glu", - "MOL_WT": 161.15699999999998, - "LOGP": -0.3468000000000003, - "TPSA": 100.62000000000002, - "POPULARITY": 23.9, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 321.735, + "LOGP": 2.6645000000000003, + "TPSA": 80.39, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)O)CC(=O)O", - "INCHIKEY": "XABCFXXGZPWJQP-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)c(c1)C(=O)c2(ccc(F)cc2)))C(=O)O", + "INCHIKEY": "VHJRPNYSPWHGHK-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-a2-carboxyethylGaba", - "FULL_NAME": "D-4-Aminoheptanedioic acid", - "IUPAC_CONDENSED": "D-a2-carboxyethylGaba", - "IUPAC": "4-aminoheptanedioic acid", + "PQ_SYMBOL": "Phe_3CF3", + "FULL_NAME": "3-Trifluoromethyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-CF3)", + "IUPAC": "(2S)-2-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Glu", - "MOL_WT": 175.18399999999997, - "LOGP": 0.04329999999999962, - "TPSA": 100.62000000000002, - "POPULARITY": 4.7, - "PROTECTED": "FALSE", - "SMILES": "NC(CCC(=O)O)CCC(=O)O", - "INCHIKEY": "DMAJAXIBHLWSQM-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 233.18899999999994, + "LOGP": 1.6598000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccc(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "BURBNIPKSRJAIQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "ghGlu", - "FULL_NAME": "L-4-Aminoheptanedioic acid", - "IUPAC_CONDENSED": "ghGlu", - "IUPAC": "4-aminoheptanedioic acid", + "PQ_SYMBOL": "Phe_3CF3_4CN", + "FULL_NAME": "(S)-2-amino-3-(4-cyano-3-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CF3,4-CN)", + "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)-3-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Glu", - "MOL_WT": 175.18399999999997, - "LOGP": 0.04329999999999962, - "TPSA": 100.62000000000002, - "POPULARITY": 6.9, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 258.19899999999996, + "LOGP": 1.5314800000000002, + "TPSA": 87.11, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "NC(CCC(=O)O)CCC(=O)O", - "INCHIKEY": "DMAJAXIBHLWSQM-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)c(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "MCYVRDYXTYAIDE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Oic", - "FULL_NAME": "L-octahydroindole-2-carboxylic acid", - "IUPAC_CONDENSED": "Oic", - "IUPAC": "(1S,6S,8S)-7-azabicyclo[4.3.0]nonane-8-carboxylic acid", + "PQ_SYMBOL": "Phe_3CF3_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-(trifluoromethyl)benzoic acid", + "IUPAC_CONDENSED": "Phe(3-CF3,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-(trifluoromethyl)benzoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 169.22400000000002, - "LOGP": 0.9917, - "TPSA": 49.33, - "POPULARITY": 28.6, + "ANALOG": "Phe", + "MOL_WT": 277.198, + "LOGP": 1.3580000000000003, + "TPSA": 100.62000000000002, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H]2(CCCC[C@H]12))C(=O)O", - "INCHIKEY": "CQYBNXGHMBNGCG-FXQIFTODSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "SCVJJUSINHSUGA-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Arg_NO2", - "FULL_NAME": "N-Omega-Nitro-L-Arginine", - "IUPAC_CONDENSED": "Arg(NO2)", - "IUPAC": "(2S)-2-amino-5-(((imino)(((oxido)(oxo)ammonio)amino)methyl)amino)pentanoic acid", + "PQ_SYMBOL": "Phe_3CF3_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4-chloro-3-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CF3,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-3-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 219.201, - "LOGP": -1.5158299999999985, - "TPSA": 154.36999999999998, - "POPULARITY": 12.1, + "ANALOG": "Phe", + "MOL_WT": 267.63399999999996, + "LOGP": 2.3132, + "TPSA": 63.32000000000001, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O", - "INCHIKEY": "MRAUNPAHJZDYCK-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)c(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "LHPSDJVDEMVFGM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dW", - "FULL_NAME": "N-methyl-D-Tryptophan", - "IUPAC_CONDENSED": "Me-D-Trp", - "IUPAC": "(2R)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_3CF3_4F", + "FULL_NAME": "(S)-2-amino-3-(4-fluoro-3-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CF3,4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-3-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.383, - "TPSA": 65.12, - "POPULARITY": 18.5, + "ANALOG": "Phe", + "MOL_WT": 251.17899999999995, + "LOGP": 1.7989000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(c[nH]c2(ccccc12)))C(=O)O", - "INCHIKEY": "CZCIKBSVHDNIDH-LLVKDONJSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "JKURDBSSRLCLKP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-K", - "FULL_NAME": "N(2)-methyl-L-Lysine", - "IUPAC_CONDENSED": "Me-Lys", - "IUPAC": "(2S)-6-amino-2-(methylamino)hexanoic acid", + "PQ_SYMBOL": "Phe_3CH2CN", + "FULL_NAME": "(S)-2-amino-3-(3-(cyanomethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CH2CN)", + "IUPAC": "(2S)-2-amino-3-(3-(2-nitriloethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.21200000000000002, - "TPSA": 75.35, - "POPULARITY": 25.7, + "ANALOG": "Phe", + "MOL_WT": 204.22899999999996, + "LOGP": 0.7070800000000002, + "TPSA": 87.11, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCCCN)C(=O)O", - "INCHIKEY": "OLYPWXRMOFUVGH-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)CC#N))C(=O)O", + "INCHIKEY": "PZGFLYDKSWHGGV-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "NMe-dA", - "FULL_NAME": "N-Methyl-D-Alanine", - "IUPAC_CONDENSED": "Me-D-Ala", - "IUPAC": "(2R)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_3CHF2", + "FULL_NAME": "(S)-2-amino-3-(3-(difluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CHF2)", + "IUPAC": "(2S)-2-amino-3-(3-(difluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 103.12099999999998, - "LOGP": -0.3211000000000002, - "TPSA": 49.33, - "POPULARITY": 33.4, + "ANALOG": "Phe", + "MOL_WT": 215.19899999999996, + "LOGP": 1.5786000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](C)C(=O)O", - "INCHIKEY": "GDFAOVXKHJXLEI-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)C(F)F))C(=O)O", + "INCHIKEY": "GDFSRZQVLSUWKV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dN", - "FULL_NAME": "N-Methyl-D-Asparagine", - "IUPAC_CONDENSED": "Me-D-Asn", - "IUPAC": "(2R)-3-carbamoyl-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_3CN", + "FULL_NAME": "3-Cyano-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-CN)", + "IUPAC": "(2S)-2-amino-3-(3-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 146.14600000000002, - "LOGP": -1.4655999999999993, - "TPSA": 92.42, - "POPULARITY": 10.5, + "ANALOG": "Phe", + "MOL_WT": 190.20199999999997, + "LOGP": 0.5126800000000002, + "TPSA": 87.11, + "POPULARITY": 14.9, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CC(=O)N)C(=O)O", - "INCHIKEY": "LNSMPSPTFDIWRQ-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(cccc(C#N)c1))C(=O)O", + "INCHIKEY": "ZHUOMTMPTNZOJE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-dL", - "FULL_NAME": "N-Methyl-D-Leucine", - "IUPAC_CONDENSED": "Me-D-Leu", - "IUPAC": "(2R)-4-methyl-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Phe_3CN_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4-chloro-3-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CN,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-3-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.7051000000000001, - "TPSA": 49.33, - "POPULARITY": 44.3, + "ANALOG": "Phe", + "MOL_WT": 224.647, + "LOGP": 1.1660800000000002, + "TPSA": 87.11, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CC(C)C)C(=O)O", - "INCHIKEY": "XJODGRWDFZVTKW-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)c(C#N)c1))C(=O)O", + "INCHIKEY": "XIFVMTACZDXVHK-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-dS", - "FULL_NAME": "N-Methyl-D-Serine", - "IUPAC_CONDENSED": "Me-D-Ser", - "IUPAC": "(2R)-3-hydroxy-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_3CN_4F", + "FULL_NAME": "(S)-2-amino-3-(3-cyano-4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CN,4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-3-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -1.3487, - "TPSA": 69.56, - "POPULARITY": 22, + "ANALOG": "Phe", + "MOL_WT": 208.19199999999998, + "LOGP": 0.65178, + "TPSA": 87.11, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CO)C(=O)O", - "INCHIKEY": "PSFABYLDRXJYID-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(C#N)c1))C(=O)O", + "INCHIKEY": "YKTMPWMQKTXZHB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-dF", - "FULL_NAME": "N-methyl-D-Phenylalanine", - "IUPAC_CONDENSED": "Me-D-Phe", - "IUPAC": "(2R)-2-(methylamino)-3-phenylpropanoic acid", + "PQ_SYMBOL": "Phe_3CN_4Me", + "FULL_NAME": "(S)-2-amino-3-(3-cyano-4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CN,4-Me)", + "IUPAC": "(2S)-2-amino-3-(4-methyl-3-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.9017, - "TPSA": 49.33, - "POPULARITY": 39.7, + "MOL_WT": 204.22899999999998, + "LOGP": 0.8211000000000002, + "TPSA": 87.11, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(ccccc1))C(=O)O", - "INCHIKEY": "SCIFESDRCALIIM-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)c(C#N)c1))C(=O)O", + "INCHIKEY": "DQPZTKGEXYFBSS-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "NMe-V", - "FULL_NAME": "N-methyl-L-Valine", - "IUPAC_CONDENSED": "Me-Val", - "IUPAC": "(2S)-3-methyl-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Phe_3CN_4NH2", + "FULL_NAME": "(S)-2-amino-3-(4-amino-3-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CN,4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-amino-3-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.31499999999999967, - "TPSA": 49.33, - "POPULARITY": 54.9, + "ANALOG": "Phe", + "MOL_WT": 205.21699999999998, + "LOGP": 0.09487999999999985, + "TPSA": 113.13000000000001, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](C(C)C)C(=O)O", - "INCHIKEY": "AKCRVYNORCOYQT-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(N)c(C#N)c1))C(=O)O", + "INCHIKEY": "KKCNCDSGUYFGLY-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-dV", - "FULL_NAME": "N-methyl-D-Valine", - "IUPAC_CONDENSED": "Me-D-Val", - "IUPAC": "(2R)-3-methyl-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Phe_3CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)benzoic acid", + "IUPAC_CONDENSED": "Phe(3-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.31499999999999967, - "TPSA": 49.33, - "POPULARITY": 30.5, + "ANALOG": "Phe", + "MOL_WT": 209.20099999999996, + "LOGP": 0.33920000000000006, + "TPSA": 100.62000000000002, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](C(C)C)C(=O)O", - "INCHIKEY": "AKCRVYNORCOYQT-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)C(=O)O))C(=O)O", + "INCHIKEY": "JANONUPBHGWOBP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-T", - "FULL_NAME": "N-Methyl-L-Threonine", - "IUPAC_CONDENSED": "Me-Thr", - "IUPAC": "(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Phe_3CO2H_4Cl", + "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2-chlorobenzoic acid", + "IUPAC_CONDENSED": "Phe(3-CO2H,4-Cl)", + "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-chlorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 133.147, - "LOGP": -0.9602000000000004, - "TPSA": 69.56, - "POPULARITY": 36.7, + "ANALOG": "Phe", + "MOL_WT": 243.646, + "LOGP": 0.9926000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H]([C@H](O)C)C(=O)O", - "INCHIKEY": "CCAIIPMIAFGKSI-DMTCNVIQSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)c(c1)C(=O)O))C(=O)O", + "INCHIKEY": "CZQFEVBWZSZLCJ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dT", - "FULL_NAME": "N-Methyl-D-Threonine", - "IUPAC_CONDENSED": "Me-D-Thr", - "IUPAC": "(2R,3S)-3-hydroxy-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Phe_3CO2H_4F", + "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(3-CO2H,4-F)", + "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 133.147, - "LOGP": -0.9602000000000004, - "TPSA": 69.56, - "POPULARITY": 12.2, + "ANALOG": "Phe", + "MOL_WT": 227.19099999999997, + "LOGP": 0.47829999999999984, + "TPSA": 100.62000000000002, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H]([C@@H](O)C)C(=O)O", - "INCHIKEY": "CCAIIPMIAFGKSI-IUYQGCFVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(c1)C(=O)O))C(=O)O", + "INCHIKEY": "TTYPJRVMUPGSMG-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dR", - "FULL_NAME": "N2-Methyl-D-Arginine", - "IUPAC_CONDENSED": "Me-D-Arg", - "IUPAC": "(2R)-5-(((amino)(imino)methyl)amino)-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Phe_3CO2H_4Me", + "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2-methylbenzoic acid", + "IUPAC_CONDENSED": "Phe(3-CO2H,4-Me)", + "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-methylbenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 188.231, - "LOGP": -1.077729999999998, - "TPSA": 111.23, - "POPULARITY": 17.4, + "ANALOG": "Phe", + "MOL_WT": 223.22799999999998, + "LOGP": 0.64762, + "TPSA": 100.62000000000002, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCCNC(=N)N)C(=O)O", - "INCHIKEY": "NTWVQPHTOUKMDI-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)c(c1)C(=O)O))C(=O)O", + "INCHIKEY": "KBUTYUKZWBMHBM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-Q", - "FULL_NAME": "N2-Methyl-L-Glutamine", - "IUPAC_CONDENSED": "Me-Gln", - "IUPAC": "(2S)-4-carbamoyl-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Phe_3CO2H_4NH2", + "FULL_NAME": "(S)-2-amino-5-(2-amino-2-carboxyethyl)benzoic acid", + "IUPAC_CONDENSED": "Phe(3-CO2H,4-NH2)", + "IUPAC": "2-amino-5-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 160.173, - "LOGP": -1.0754999999999995, - "TPSA": 92.42, - "POPULARITY": 20.6, + "ANALOG": "Phe", + "MOL_WT": 224.21599999999998, + "LOGP": -0.07860000000000034, + "TPSA": 126.64, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCC(=O)N)C(=O)O", - "INCHIKEY": "KSZFSNZOGAXEGH-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccc(N)c(c1)C(=O)O))C(=O)O", + "INCHIKEY": "NZJJKIVZNAYSNE-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dQ", - "FULL_NAME": "N2-Methyl-D-Glutamine", - "IUPAC_CONDENSED": "Me-D-Gln", - "IUPAC": "(2R)-4-carbamoyl-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Phe_3CO2H_4OMe", + "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2-methoxybenzoic acid", + "IUPAC_CONDENSED": "Phe(3-CO2H,4-OMe)", + "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-methoxybenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 160.173, - "LOGP": -1.0754999999999995, - "TPSA": 92.42, - "POPULARITY": 18.2, + "ANALOG": "Tyr", + "MOL_WT": 239.22699999999998, + "LOGP": 0.3478, + "TPSA": 109.85000000000001, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCC(=O)N)C(=O)O", - "INCHIKEY": "KSZFSNZOGAXEGH-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)c(c1)C(=O)O))C(=O)O", + "INCHIKEY": "DXJCCIMDJQJHPX-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-H", - "FULL_NAME": "N-Methyl-L-Histidine", - "IUPAC_CONDENSED": "Me-His", - "IUPAC": "(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_3CONH2", + "FULL_NAME": "L-3-Carbamoylphenylalanine", + "IUPAC_CONDENSED": "Phe(3-CONH2)", + "IUPAC": "(2S)-2-amino-3-(3-carbamoylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 169.184, - "LOGP": -0.3752000000000005, - "TPSA": 78.01, - "POPULARITY": 24.3, + "ANALOG": "Phe", + "MOL_WT": 208.21699999999996, + "LOGP": -0.2601000000000003, + "TPSA": 106.41000000000001, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(cnc[nH]1))C(=O)O", - "INCHIKEY": "CYZKJBZEIFWZSR-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)C(=O)N))C(=O)O", + "INCHIKEY": "NUHHYFSZGZXEGU-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dH", - "FULL_NAME": "N-Methyl-D-Histidine", - "IUPAC_CONDENSED": "Me-D-His", - "IUPAC": "(2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_3CONHMe", + "FULL_NAME": "(S)-2-amino-3-(3-(methylcarbamoyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-CONHMe)", + "IUPAC": "(2S)-2-amino-3-(3-(methylcarbamoyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 169.184, - "LOGP": -0.3752000000000005, - "TPSA": 78.01, - "POPULARITY": 10.2, + "ANALOG": "Phe", + "MOL_WT": 222.24399999999997, + "LOGP": 0.0005999999999998784, + "TPSA": 92.42, + "POPULARITY": 4.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(cnc[nH]1))C(=O)O", - "INCHIKEY": "CYZKJBZEIFWZSR-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)C(=O)NC))C(=O)O", + "INCHIKEY": "MOUPFWHCJUMJAN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-dK", - "FULL_NAME": "N(2)-Methyl-D-Lysine", - "IUPAC_CONDENSED": "Me-D-Lys", - "IUPAC": "(2R)-6-amino-2-(methylamino)hexanoic acid", + "PQ_SYMBOL": "Phe_3Cl", + "FULL_NAME": "3-Chloro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-Cl)", + "IUPAC": "(2S)-2-amino-3-(3-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.21200000000000002, - "TPSA": 75.35, - "POPULARITY": 15.1, + "ANALOG": "Phe", + "MOL_WT": 199.63699999999997, + "LOGP": 1.2944000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 22.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCCCN)C(=O)O", - "INCHIKEY": "OLYPWXRMOFUVGH-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "JJDJLFDGCUYZMN-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-Y", - "FULL_NAME": "N-Methyl-L-Tyrosine", - "IUPAC_CONDENSED": "Me-Tyr", - "IUPAC": "(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_3Cl_4Br", + "FULL_NAME": "4-Bromo-3-chloro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-Cl,4-Br)", + "IUPAC": "(2S)-2-amino-3-(4-bromo-3-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.218, - "LOGP": 0.6072999999999997, - "TPSA": 69.56, - "POPULARITY": 38.2, + "ANALOG": "Phe", + "MOL_WT": 278.53299999999996, + "LOGP": 2.0568999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(ccc(O)cc1))C(=O)O", - "INCHIKEY": "AXDLCFOOGCNDST-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(Br)c(Cl)c1))C(=O)O", + "INCHIKEY": "UVYYZJNXPYEHML-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dY", - "FULL_NAME": "N-Methyl-D-Tyrosine", - "IUPAC_CONDENSED": "Me-D-Tyr", - "IUPAC": "(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_3Cl_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-chlorobenzoic acid", + "IUPAC_CONDENSED": "Phe(3-Cl,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-chlorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.218, - "LOGP": 0.6072999999999997, - "TPSA": 69.56, - "POPULARITY": 16.9, + "ANALOG": "Phe", + "MOL_WT": 243.646, + "LOGP": 0.9926000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(ccc(O)cc1))C(=O)O", - "INCHIKEY": "AXDLCFOOGCNDST-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(Cl)c1))C(=O)O", + "INCHIKEY": "KRIXMTLJHPVGIF-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-C", - "FULL_NAME": "N-Methyl-L-Cysteine", - "IUPAC_CONDENSED": "Me-Cys", - "IUPAC": "(2R)-2-(methylamino)-3-sulfanylpropanoic acid", + "PQ_SYMBOL": "Phe_3Cl_4F", + "FULL_NAME": "3-Chloro-4-fluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-Cl,4-F)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-4-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 135.188, - "LOGP": -0.41120000000000007, - "TPSA": 49.33, - "POPULARITY": 38.4, + "ANALOG": "Phe", + "MOL_WT": 217.62699999999998, + "LOGP": 1.4335000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CS)C(=O)O", - "INCHIKEY": "DVOOXRTYGGLORL-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(Cl)c1))C(=O)O", + "INCHIKEY": "ANSQVYFGAKUAFD-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-dC", - "FULL_NAME": "N-Methyl-D-Cysteine", - "IUPAC_CONDENSED": "Me-D-Cys", - "IUPAC": "(2S)-2-(methylamino)-3-sulfanylpropanoic acid", + "PQ_SYMBOL": "Phe_3Cl_4F_5CF3", + "FULL_NAME": "(S)-2-amino-3-(3-chloro-4-fluoro-5-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Cl,4-F,5-CF3)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-4-fluoro-5-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 135.188, - "LOGP": -0.41120000000000007, - "TPSA": 49.33, - "POPULARITY": 19.5, + "ANALOG": "Phe", + "MOL_WT": 285.62399999999997, + "LOGP": 2.4523, + "TPSA": 63.32000000000001, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CS)C(=O)O", - "INCHIKEY": "DVOOXRTYGGLORL-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)c(F)c(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "CANIYZBQTQSMEZ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "NMe-I", - "FULL_NAME": "N-Methyl-L-Isoleucine", - "IUPAC_CONDENSED": "Me-Ile", - "IUPAC": "(2S,3S)-3-methyl-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Phe_3Cl_4Me", + "FULL_NAME": "(S)-2-amino-3-(3-chloro-4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Cl,4-Me)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-4-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ile", - "MOL_WT": 145.202, - "LOGP": 0.7051000000000001, - "TPSA": 49.33, - "POPULARITY": 41.5, + "ANALOG": "Phe", + "MOL_WT": 213.664, + "LOGP": 1.6028200000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H]([C@@H](C)CC)C(=O)O", - "INCHIKEY": "KSPIYJQBLVDRRI-WDSKDSINSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)c(Cl)c1))C(=O)O", + "INCHIKEY": "AMMKDLMOXARMLH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-dI", - "FULL_NAME": "N-Methyl-D-Isoleucine", - "IUPAC_CONDENSED": "Me-D-Ile", - "IUPAC": "(2R,3R)-3-methyl-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Phe_3Cl_4NH2", + "FULL_NAME": "(S)-2-amino-3-(4-amino-3-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Cl,4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-amino-3-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ile", - "MOL_WT": 145.202, - "LOGP": 0.7051000000000001, - "TPSA": 49.33, - "POPULARITY": 13.5, + "ANALOG": "Phe", + "MOL_WT": 214.652, + "LOGP": 0.8766000000000003, + "TPSA": 89.34, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H]([C@H](C)CC)C(=O)O", - "INCHIKEY": "KSPIYJQBLVDRRI-PHDIDXHHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(N)c(Cl)c1))C(=O)O", + "INCHIKEY": "DUTUMPPEESUPFC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-Nva", - "FULL_NAME": "N-Methyl-L-Norvaline", - "IUPAC_CONDENSED": "Me-Nva", - "IUPAC": "(2S)-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Phe_3Cl_4OMe", + "FULL_NAME": "(S)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Cl,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.4591, - "TPSA": 49.33, - "POPULARITY": 24.9, + "ANALOG": "Tyr", + "MOL_WT": 229.66299999999998, + "LOGP": 1.303, + "TPSA": 72.55, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCC)C(=O)O", - "INCHIKEY": "HCPKYUNZBPVCHC-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)c(Cl)c1))C(=O)O", + "INCHIKEY": "FVFCTFGTAWTEIF-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-D-Nva", - "FULL_NAME": "N-Methyl-D-Norvaline", - "IUPAC_CONDENSED": "Me-D-Nva", - "IUPAC": "(2R)-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Phe_3Cl_5CF3", + "FULL_NAME": "(2S)-2-Amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Cl,5-CF3)", + "IUPAC": "(2S)-2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.4591, - "TPSA": 49.33, - "POPULARITY": 15.2, + "ANALOG": "Phe", + "MOL_WT": 267.63399999999996, + "LOGP": 2.3132, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCC)C(=O)O", - "INCHIKEY": "HCPKYUNZBPVCHC-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)cc(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "OEDKFVILMRZCHJ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Nle_N3", - "FULL_NAME": "6-Azido-L-Norleucine (azido-L-Lysine)", - "IUPAC_CONDENSED": "Nle(N3)", - "IUPAC": "(2S)-2-amino-6-azidohexanoic acid", + "PQ_SYMBOL": "Phe_3Cl_5CN", + "FULL_NAME": "(S)-2-amino-3-(3-chloro-5-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Cl,5-CN)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-5-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 172.18800000000002, - "LOGP": 0.8788999999999998, - "TPSA": 112.08, - "POPULARITY": 12, + "ANALOG": "Phe", + "MOL_WT": 224.647, + "LOGP": 1.16608, + "TPSA": 87.11, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCN=[N+]=[N-])C(=O)O", - "INCHIKEY": "HTFFMYRVHHNNBE-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)cc(C#N)c1))C(=O)O", + "INCHIKEY": "OLWLLUIKXILTAR-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Nle_N3", - "FULL_NAME": "6-Azido-D-Norleucine (azido-D-Lysine)", - "IUPAC_CONDENSED": "D-Nle(N3)", - "IUPAC": "(2R)-2-amino-6-azidohexanoic acid", + "PQ_SYMBOL": "Phe_3Cl_5CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-5-chlorobenzoic acid", + "IUPAC_CONDENSED": "Phe(3-Cl,5-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-chlorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 172.18800000000002, - "LOGP": 0.8788999999999998, - "TPSA": 112.08, - "POPULARITY": 5, + "ANALOG": "Phe", + "MOL_WT": 243.646, + "LOGP": 0.9926000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCN=[N+]=[N-])C(=O)O", - "INCHIKEY": "HTFFMYRVHHNNBE-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)cc(c1)C(=O)O))C(=O)O", + "INCHIKEY": "IAJWCTSYVHNICS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "aMeNva_vinyl", - "FULL_NAME": "(2S)-2-amino-2-methylhept-6-enoic acid", - "IUPAC_CONDENSED": "aMeNva(vinyl)", - "IUPAC": "(2S)-2-amino-2-methylhept-6-enoic acid", + "PQ_SYMBOL": "Phe_3Et", + "FULL_NAME": "3-Ethyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-Et)", + "IUPAC": "(2S)-2-amino-3-(3-ethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 157.213, - "LOGP": 1.1446999999999998, + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.2034000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 23.6, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCCC=C)C(=O)O", - "INCHIKEY": "AERCCJGORROTKW-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)CC))C(=O)O", + "INCHIKEY": "VBHQPSVGLVGLLD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_24_5triF", - "FULL_NAME": "(S)-2-Amino-3-(2,4,5-trifluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,4,5-triF)", - "IUPAC": "(2S)-2-amino-3-(2,4,5-trifluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3EtO2H", + "FULL_NAME": "(S)-2-amino-3-(3-(carboxymethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-EtO2H)", + "IUPAC": "(2S)-2-amino-3-(3-(2-hydroxy-2-oxoethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 219.16199999999998, - "LOGP": 1.0583000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 6.5, + "MOL_WT": 223.22799999999995, + "LOGP": 0.26809999999999967, + "TPSA": 100.62000000000002, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)c(F)cc1F))C(=O)O", - "INCHIKEY": "SWJFYJHCOWRRLR-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)CC(=O)O))C(=O)O", + "INCHIKEY": "VZHJWCSHMMYFJH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Gly_2bromoallyl", - "FULL_NAME": "(S)-2-Amino-4-bromopent-4-enoic acid", - "IUPAC_CONDENSED": "Gly(2-bromoallyl)", - "IUPAC": "(2S)-2-amino-4-bromopent-4-enoic acid", + "PQ_SYMBOL": "Phe_3F", + "FULL_NAME": "3-fluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-F)", + "IUPAC": "(2S)-2-amino-3-(3-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 194.028, - "LOGP": 0.6969999999999998, + "ANALOG": "Phe", + "MOL_WT": 183.182, + "LOGP": 0.7801000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 11.8, + "POPULARITY": 20.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=C)Br)C(=O)O", - "INCHIKEY": "YTCSGBSYHNQHFD-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "VWHRYODZTDMVSS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Gly_2bromoallyl", - "FULL_NAME": "(R)-2-Amino-4-bromopent-4-enoic acid", - "IUPAC_CONDENSED": "D-Gly(2-bromoallyl)", - "IUPAC": "(2R)-2-amino-4-bromopent-4-enoic acid", + "PQ_SYMBOL": "Phe_3F_4Br", + "FULL_NAME": "4-Bromo-3-fluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-F,4-Br)", + "IUPAC": "(2S)-2-amino-3-(4-bromo-3-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 194.028, - "LOGP": 0.6969999999999998, + "ANALOG": "Phe", + "MOL_WT": 262.0779999999999, + "LOGP": 1.5426000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 3.9, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(=C)Br)C(=O)O", - "INCHIKEY": "YTCSGBSYHNQHFD-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Br)c(F)c1))C(=O)O", + "INCHIKEY": "KNQZVZHVJCIMTL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ac5c", - "FULL_NAME": "1-Aminocyclopentanecarboxylic acid", - "IUPAC_CONDENSED": "Ac5c", - "IUPAC": "1-aminocyclopentanecarboxylic acid", + "PQ_SYMBOL": "Phe_3F_4CN", + "FULL_NAME": "(S)-2-amino-3-(4-cyano-3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-F,4-CN)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 129.15900000000002, - "LOGP": 0.34249999999999975, - "TPSA": 63.32000000000001, - "POPULARITY": 34.9, + "ANALOG": "Phe", + "MOL_WT": 208.19199999999998, + "LOGP": 0.6517800000000002, + "TPSA": 87.11, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "NC1(CCCC1)C(=O)O", - "INCHIKEY": "NILQLFBWTXNUOE-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)c(F)c1))C(=O)O", + "INCHIKEY": "FJKFNTQADLDHBJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_3CF3", - "FULL_NAME": "3-Trifluoromethyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-CF3)", - "IUPAC": "(2R)-2-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3F_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(3-F,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 233.18899999999994, - "LOGP": 1.6598000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 12.4, + "MOL_WT": 227.19099999999997, + "LOGP": 0.47829999999999984, + "TPSA": 100.62000000000002, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "BURBNIPKSRJAIQ-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(F)c1))C(=O)O", + "INCHIKEY": "GLJLKFKHXNHONO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_34diCl", - "FULL_NAME": "3,4-Dichloro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3,4-diCl)", - "IUPAC": "(2R)-2-amino-3-(3,4-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3F_4Cl", + "FULL_NAME": "(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-F,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 234.082, - "LOGP": 1.9478, + "MOL_WT": 217.62699999999998, + "LOGP": 1.4335000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 11.3, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(Cl)c(Cl)c1))C(=O)O", - "INCHIKEY": "NRCSJHVDTAAISV-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)c(F)c1))C(=O)O", + "INCHIKEY": "GARTVDUTCAAMSC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Sta", - "FULL_NAME": "Statine", - "IUPAC_CONDENSED": "Sta", - "IUPAC": "(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid", + "PQ_SYMBOL": "Phe_3F_4Me", + "FULL_NAME": "(S)-2-amino-3-(3-fluoro-4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-F,4-Me)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Leu", - "MOL_WT": 175.22799999999998, - "LOGP": 0.19539999999999957, - "TPSA": 83.55, - "POPULARITY": 8.2, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.0885200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(C)C)[C@@H](O)CC(=O)O", - "INCHIKEY": "DFVFTMTWCUHJBL-BQBZGAKWSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)c(F)c1))C(=O)O", + "INCHIKEY": "MUTNDIMQYVVGMX-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ac6c", - "FULL_NAME": "1-aminocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "Ac6c", - "IUPAC": "1-aminocyclohexanecarboxylic acid", + "PQ_SYMBOL": "Phe_3F_4MeOH", + "FULL_NAME": "(S)-2-amino-3-(3-fluoro-4-(hydroxymethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-F,4-MeOH)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-(hydroxymethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 143.186, - "LOGP": 0.7325999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 32.7, + "ANALOG": "Phe", + "MOL_WT": 213.20799999999997, + "LOGP": 0.27239999999999975, + "TPSA": 83.55, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "NC1(CCCCC1)C(=O)O", - "INCHIKEY": "WOXWUZCRWJWTRT-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(CO)c(F)c1))C(=O)O", + "INCHIKEY": "AWXWQDZKYLHZKQ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_F5", - "FULL_NAME": "2,3,4,5,6-pentafluoro-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(F5)", - "IUPAC": "(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3F_4NH2", + "FULL_NAME": "(S)-2-amino-3-(4-amino-3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-F,4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-amino-3-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 255.14199999999997, - "LOGP": 1.3365000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 26.4, + "MOL_WT": 198.19699999999997, + "LOGP": 0.3622999999999999, + "TPSA": 89.34, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(F)c(F)c(F)c(F)c1F))C(=O)O", - "INCHIKEY": "YYTDJPUFAVPHQA-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(ccc(N)c(F)c1))C(=O)O", + "INCHIKEY": "UUDLEJZCHHMENY-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Tyr_Et", - "FULL_NAME": "O4-ethyl-D-tyrosine", - "IUPAC_CONDENSED": "D-Tyr(Et)", - "IUPAC": "(2R)-2-amino-3-(4-ethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3F_4OMe", + "FULL_NAME": "(S)-2-amino-3-(3-fluoro-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-F,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 1.0396999999999998, + "MOL_WT": 213.20799999999997, + "LOGP": 0.7887000000000002, "TPSA": 72.55, - "POPULARITY": 13.6, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OCC)cc1))C(=O)O", - "INCHIKEY": "RMYPEYHEPIZYDJ-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)c(F)c1))C(=O)O", + "INCHIKEY": "ZESXBIYTDJAZSP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Pra", - "FULL_NAME": "propargylglycine", - "IUPAC_CONDENSED": "Pra", - "IUPAC": "(2S)-2-aminopent-4-ynoic acid", + "PQ_SYMBOL": "Phe_3F_5Br", + "FULL_NAME": "3-Bromo-5-fluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-F,5-Br)", + "IUPAC": "(2S)-2-amino-3-(3-bromo-5-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 113.11599999999997, - "LOGP": -0.5784000000000002, + "ANALOG": "Phe", + "MOL_WT": 262.078, + "LOGP": 1.5426000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 22.9, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC#C)C(=O)O", - "INCHIKEY": "DGYHPLMPMRKMPD-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)cc(Br)c1))C(=O)O", + "INCHIKEY": "FUHSSCCQGTWFBQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Pro_4RPh", - "FULL_NAME": "(4R)-4-Phenyl-L-proline", - "IUPAC_CONDENSED": "Pro(4R-Ph)", - "IUPAC": "(2S,4R)-4-phenylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_3F_5CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-5-fluorobenzoic acid", + "IUPAC_CONDENSED": "Phe(3-F,5-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-fluorobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 191.23, - "LOGP": 1.2167, - "TPSA": 49.33, - "POPULARITY": 9, + "ANALOG": "Phe", + "MOL_WT": 227.19099999999997, + "LOGP": 0.47829999999999984, + "TPSA": 100.62000000000002, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](C1)c2(ccccc2))C(=O)O", - "INCHIKEY": "JHHOFXBPLJDHOR-UWVGGRQHSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)cc(c1)C(=O)O))C(=O)O", + "INCHIKEY": "RHWVTHNAUZJWKU-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_3Ph", - "FULL_NAME": "3-phenyl-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-Ph)", - "IUPAC": "(2R)-2-amino-3-(3-phenylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3F_5Cl", + "FULL_NAME": "(2S)-2-amino-3-(3-chloro-5-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-F,5-Cl)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-5-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 241.29, - "LOGP": 2.308, + "MOL_WT": 217.62699999999998, + "LOGP": 1.4335000000000002, "TPSA": 63.32000000000001, "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(c1)c2(ccccc2)))C(=O)O", - "INCHIKEY": "XXPHIHDDXCFWMS-CQSZACIVSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)cc(Cl)c1))C(=O)O", + "INCHIKEY": "DORXZOHSYXOQIU-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_4I", - "FULL_NAME": "4-iodo-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-I)", - "IUPAC": "(2R)-2-amino-3-(4-iodophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3For", + "FULL_NAME": "3-formyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-For)", + "IUPAC": "(2S)-2-amino-3-(3-(formyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 291.088, - "LOGP": 1.2456, - "TPSA": 63.32000000000001, - "POPULARITY": 20.5, + "MOL_WT": 193.20199999999997, + "LOGP": 0.45349999999999996, + "TPSA": 80.39, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(I)cc1))C(=O)O", - "INCHIKEY": "PZNQZSRPDOEBMS-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(C=O)c1))C(=O)O", + "INCHIKEY": "XJICKBXZKABJIO-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NPhEt-G", - "FULL_NAME": "N-(2-phenylethyl)-glycine", - "IUPAC_CONDENSED": "PhEt-Gly", - "IUPAC": "2-((2-phenylethyl)amino)acetic acid", + "PQ_SYMBOL": "Phe_3For_4OMe", + "FULL_NAME": "(S)-2-amino-3-(3-formyl-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-For,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(3-(formyl)-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 179.21899999999994, - "LOGP": 0.9033000000000002, - "TPSA": 49.33, - "POPULARITY": 26.6, + "ANALOG": "Tyr", + "MOL_WT": 223.22799999999998, + "LOGP": 0.4620999999999999, + "TPSA": 89.62, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N(CCc1(ccccc1))CC(=O)O", - "INCHIKEY": "UHNMIDKSDRGICN-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)c(C=O)c1))C(=O)O", + "INCHIKEY": "WEIAVLFHJDIOBA-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_4MeOH", - "FULL_NAME": "4-(hydroxymethyl)-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(4-MeOH)", - "IUPAC": "(2S)-2-amino-3-(4-(hydroxymethyl)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 195.21799999999996, - "LOGP": 0.13329999999999997, - "TPSA": 83.55, - "POPULARITY": 5.9, + "PQ_SYMBOL": "Phe_3I", + "FULL_NAME": "3-Iodo-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-I)", + "IUPAC": "(2S)-2-amino-3-(3-iodophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 291.088, + "LOGP": 1.2456000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 14.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CO))C(=O)O", - "INCHIKEY": "OXNUZCWFCJRJSU-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(cccc(I)c1))C(=O)O", + "INCHIKEY": "BABTYIKKTLTNRX-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_2F", - "FULL_NAME": "2-fluoro-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(2-F)", - "IUPAC": "(2S)-2-amino-3-(2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Me", + "FULL_NAME": "3-Methyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-Me)", + "IUPAC": "(2S)-2-amino-3-(3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 183.18199999999996, - "LOGP": 0.7801000000000002, + "MOL_WT": 179.21899999999997, + "LOGP": 0.9494199999999999, "TPSA": 63.32000000000001, - "POPULARITY": 16.3, + "POPULARITY": 14.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1F))C(=O)O", - "INCHIKEY": "NYCRCTMDYITATC-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cccc(C)c1))C(=O)O", + "INCHIKEY": "JZRBSTONIYRNRI-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_3F", - "FULL_NAME": "3-fluoro-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(3-F)", - "IUPAC": "(2S)-2-amino-3-(3-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3MeNH2", + "FULL_NAME": "(S)-2-amino-3-(3-(aminomethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-MeNH2)", + "IUPAC": "(2S)-2-amino-3-(3-(aminomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 183.182, - "LOGP": 0.7801000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 20.3, + "MOL_WT": 194.23399999999995, + "LOGP": 0.09970000000000018, + "TPSA": 89.34, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(F)c1))C(=O)O", - "INCHIKEY": "VWHRYODZTDMVSS-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)CN))C(=O)O", + "INCHIKEY": "YBVDQQQEPCEKPR-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Cys_Me", - "FULL_NAME": "S-methyl-L-cysteine", - "IUPAC_CONDENSED": "Cys(Me)", - "IUPAC": "(2R)-2-amino-3-(methylsulfanyl)propanoic acid", + "PQ_SYMBOL": "Phe_3MeOH", + "FULL_NAME": "(S)-2-amino-3-(3-(hydroxymethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-MeOH)", + "IUPAC": "(2S)-2-amino-3-(3-(hydroxymethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 135.188, - "LOGP": -0.2387000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 43.6, + "ANALOG": "Phe", + "MOL_WT": 195.21799999999996, + "LOGP": 0.13329999999999997, + "TPSA": 83.55, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSC)C(=O)O", - "INCHIKEY": "IDIDJDIHTAOVLG-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)CO))C(=O)O", + "INCHIKEY": "OGLFMTLLZNGZPP-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_2CF3", - "FULL_NAME": "2-(trifluoromethyl)-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2-CF3)", - "IUPAC": "(2R)-2-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Me_4Br", + "FULL_NAME": "4-Bromo-3-methyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-Me,4-Br)", + "IUPAC": "(2S)-2-amino-3-(4-bromo-3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 233.18899999999994, - "LOGP": 1.6598000000000002, + "MOL_WT": 258.11499999999995, + "LOGP": 1.71192, "TPSA": 63.32000000000001, - "POPULARITY": 12.6, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1C(F)(F)F))C(=O)O", - "INCHIKEY": "IOABLDGLYOGEHY-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Br)c(C)c1))C(=O)O", + "INCHIKEY": "HBRQTRZUFXTRBO-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_4F", - "FULL_NAME": "4-fluoro-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-F)", - "IUPAC": "(2R)-2-amino-3-(4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Me_4CF3", + "FULL_NAME": "(S)-2-amino-3-(3-methyl-4-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Me,4-CF3)", + "IUPAC": "(2S)-2-amino-3-(3-methyl-4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 183.182, - "LOGP": 0.7801, + "MOL_WT": 247.21599999999995, + "LOGP": 1.96822, "TPSA": 63.32000000000001, - "POPULARITY": 21.8, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(F)cc1))C(=O)O", - "INCHIKEY": "XWHHYOYVRVGJJY-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(c(C)c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "SJYXHXWZZLSPJK-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_24diCl", - "FULL_NAME": "2,4-dichloro-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2,4-diCl)", - "IUPAC": "(2R)-2-amino-3-(2,4-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Me_4CN", + "FULL_NAME": "(S)-2-amino-3-(4-cyano-3-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Me,4-CN)", + "IUPAC": "(2S)-2-amino-3-(3-methyl-4-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 234.082, - "LOGP": 1.9478000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 10.9, + "MOL_WT": 204.22899999999998, + "LOGP": 0.8211000000000002, + "TPSA": 87.11, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(Cl)cc1Cl))C(=O)O", - "INCHIKEY": "GWHQTNKPTXDNRM-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)c(C)c1))C(=O)O", + "INCHIKEY": "IGHSIWAAAFQOMM-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_3F", - "FULL_NAME": "3-fluoro-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-F)", - "IUPAC": "(2R)-2-amino-3-(3-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Me_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-methylbenzoic acid", + "IUPAC_CONDENSED": "Phe(3-Me,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-methylbenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 183.182, - "LOGP": 0.7801000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 13.3, + "MOL_WT": 223.22799999999998, + "LOGP": 0.64762, + "TPSA": 100.62000000000002, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(F)c1))C(=O)O", - "INCHIKEY": "VWHRYODZTDMVSS-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(C)c1))C(=O)O", + "INCHIKEY": "YVCMIJOXXDSFSD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_4CF3", - "FULL_NAME": "4-(trifluoromethyl)-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-CF3)", - "IUPAC": "(2R)-2-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Me_4Cl", + "FULL_NAME": "3-Methyl-4-Chloro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-Me,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 233.18899999999994, - "LOGP": 1.6598000000000002, + "MOL_WT": 213.664, + "LOGP": 1.6028200000000001, "TPSA": 63.32000000000001, - "POPULARITY": 17.4, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)C(F)(F)F))C(=O)O", - "INCHIKEY": "CRFFPDBJLGAGQL-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)c(C)c1))C(=O)O", + "INCHIKEY": "ZOZGQWCBCFNPJE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_34_5triF", - "FULL_NAME": "3,4,5-trifluoro-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3,4,5-triF)", - "IUPAC": "(2R)-2-amino-3-(3,4,5-trifluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Me_4F", + "FULL_NAME": "(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Me,4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 219.16199999999998, - "LOGP": 1.0583000000000002, + "MOL_WT": 197.20899999999997, + "LOGP": 1.08852, "TPSA": 63.32000000000001, - "POPULARITY": 11.6, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(F)c(F)c(F)c1))C(=O)O", - "INCHIKEY": "SFKCVRLOYOHGFK-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(C)c1))C(=O)O", + "INCHIKEY": "HOWVSUISKZHSBP-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-indolGly", - "FULL_NAME": "N-(1H-indol-3-ylmethyl)-glycine", - "IUPAC_CONDENSED": "N(Me-indol)Gly", - "IUPAC": "2-(((1H-indol-3-yl)methyl)amino)acetic acid", + "PQ_SYMBOL": "Phe_3Me_4NO2", + "FULL_NAME": "(S)-2-amino-3-(3-methyl-4-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Me,4-NO2)", + "IUPAC": "(2S)-2-amino-3-(3-methyl-4-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 204.22899999999996, - "LOGP": 1.3421, - "TPSA": 65.12, - "POPULARITY": 13.2, + "ANALOG": "Phe", + "MOL_WT": 224.21599999999998, + "LOGP": 0.85762, + "TPSA": 106.46, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(c[nH]c2(ccccc12)))CC(=O)O", - "INCHIKEY": "WIRBGPCBAWTAJW-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(c(C)c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "VXGAUVMFRFCFQE-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NEt-indolGly", - "FULL_NAME": "N-[2-(1H-indol-3-yl)ethyl]glycine", - "IUPAC_CONDENSED": "N(Et-indol)Gly", - "IUPAC": "2-((2-(1H-indol-3-yl)ethyl)amino)acetic acid", + "PQ_SYMBOL": "Phe_3Me_4OMe", + "FULL_NAME": "(S)-2-amino-3-(4-methoxy-3-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Me,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-methoxy-3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 218.25599999999997, - "LOGP": 1.3846000000000003, - "TPSA": 65.12, - "POPULARITY": 18, + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9580199999999999, + "TPSA": 72.55, + "POPULARITY": 8.0, "PROTECTED": "TRUE", - "SMILES": "N(CCc1(c[nH]c2(ccccc12)))CC(=O)O", - "INCHIKEY": "DPSHLVRITCJXMK-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)c(C)c1))C(=O)O", + "INCHIKEY": "DXGNDDYTXLSPCE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NBu-G", - "FULL_NAME": "N-butylglycine", - "IUPAC_CONDENSED": "Bu-Gly", - "IUPAC": "2-(butylamino)acetic acid", + "PQ_SYMBOL": "Phe_3Me_4Ph", + "FULL_NAME": "Phe(3-Me,4-Ph)", + "IUPAC_CONDENSED": "Phe(3-Me,4-Ph)", + "IUPAC": "(2S)-2-amino-3-(3-methyl-4-phenylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 131.175, - "LOGP": 0.46069999999999983, - "TPSA": 49.33, - "POPULARITY": 25.6, + "ANALOG": "Phe", + "MOL_WT": 255.31699999999998, + "LOGP": 2.6164200000000006, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(CCCC)CC(=O)O", - "INCHIKEY": "RRWZZMHRVSMLCT-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc2(ccc(c1(ccccc1))c(C)c2))C(=O)O", + "INCHIKEY": "CCPYSNFSOSYTKD-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Dab_Ac", - "FULL_NAME": "(2S)-4-acetamido-2-aminobutanoic acid", - "IUPAC_CONDENSED": "Dab(Ac)", - "IUPAC": "(2S)-2-amino-4-methylcarbonylaminobutanoic acid", + "PQ_SYMBOL": "Phe_3Me_5Cl", + "FULL_NAME": "(S)-2-amino-3-(3-chloro-5-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Me,5-Cl)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-5-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 160.17299999999997, - "LOGP": -1.0755, - "TPSA": 92.42, - "POPULARITY": 11.1, + "ANALOG": "Phe", + "MOL_WT": 213.664, + "LOGP": 1.6028200000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCNC(=O)C)C(=O)O", - "INCHIKEY": "YLZRFVZUZIJABA-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)cc(Cl)c1))C(=O)O", + "INCHIKEY": "FVEBDZVIMRPQPK-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_2Cl", - "FULL_NAME": "2-chloro-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2-Cl)", - "IUPAC": "(2R)-2-amino-3-(2-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Me_5F", + "FULL_NAME": "(S)-2-amino-3-(3-fluoro-5-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Me,5-F)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-5-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 199.63699999999994, - "LOGP": 1.2944000000000002, + "MOL_WT": 197.20899999999997, + "LOGP": 1.0885200000000002, "TPSA": 63.32000000000001, - "POPULARITY": 17.7, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1Cl))C(=O)O", - "INCHIKEY": "CVZZNRXMDCOHBG-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)cc(F)c1))C(=O)O", + "INCHIKEY": "OEGJALAYWIUJRR-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_2F", - "FULL_NAME": "2-fluoro-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2-F)", - "IUPAC": "(2R)-2-amino-3-(2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3NH2", + "FULL_NAME": "3-Amino-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-NH2)", + "IUPAC": "(2S)-2-amino-3-(3-aminophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 183.18199999999996, - "LOGP": 0.7801000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 18.4, + "MOL_WT": 180.207, + "LOGP": 0.22320000000000012, + "TPSA": 89.34, + "POPULARITY": 11.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1F))C(=O)O", - "INCHIKEY": "NYCRCTMDYITATC-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(N)c1))C(=O)O", + "INCHIKEY": "DDLYNVBJVVOUGB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Tic", - "FULL_NAME": "D-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", - "IUPAC_CONDENSED": "D-Tic", - "IUPAC": "(4R)-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + "PQ_SYMBOL": "Phe_3NH2_4CO2H", + "FULL_NAME": "(S)-2-amino-4-(2-amino-2-carboxyethyl)benzoic acid", + "IUPAC_CONDENSED": "Phe(3-NH2,4-CO2H)", + "IUPAC": "2-amino-4-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 177.20299999999995, - "LOGP": 0.7855000000000001, - "TPSA": 49.33, - "POPULARITY": 20.9, + "ANALOG": "Phe", + "MOL_WT": 224.21599999999998, + "LOGP": -0.07860000000000023, + "TPSA": 126.64, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N2[C@H](Cc1(ccccc1C2))C(=O)O", - "INCHIKEY": "BWKMGYQJPOAASG-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(N)c1))C(=O)O", + "INCHIKEY": "GPLZYEHAUFXZSL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Tyr_3I", - "FULL_NAME": "3-iodo-L-tyrosine", - "IUPAC_CONDENSED": "Tyr(3-I)", - "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3NH2_4Me", + "FULL_NAME": "(S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-NH2,4-Me)", + "IUPAC": "(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 307.087, - "LOGP": 0.9512, - "TPSA": 83.55, - "POPULARITY": 36.6, + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.53162, + "TPSA": 89.34, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)c(I)c1))C(=O)O", - "INCHIKEY": "UQTZMGFTRHFAAM-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)c(N)c1))C(=O)O", + "INCHIKEY": "UMNJZHVJQBSGQV-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Thr_Bn", - "FULL_NAME": "O3-benzyl-L-threonine", - "IUPAC_CONDENSED": "Thr(Bn)", - "IUPAC": "(2S,3R)-2-amino-3-benzyloxybutanoic acid", + "PQ_SYMBOL": "Phe_3NO2", + "FULL_NAME": "3-Nitro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-NO2)", + "IUPAC": "(2S)-2-amino-3-(3-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 209.24499999999998, - "LOGP": 1.0035999999999996, - "TPSA": 72.55, - "POPULARITY": 21, + "ANALOG": "Phe", + "MOL_WT": 210.18899999999994, + "LOGP": 0.5492000000000001, + "TPSA": 106.46, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OCc1(ccccc1))C)C(=O)O", - "INCHIKEY": "ONOURAAVVKGJNM-SCZZXKLOSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "YTHDRUZHNYKZGF-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_24diMe", - "FULL_NAME": "2,4-dimethyl-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2,4-diMe)", - "IUPAC": "(2R)-2-amino-3-(2,4-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3NO2_4Br", + "FULL_NAME": "4-bromo-3-nitro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-NO2,4-Br)", + "IUPAC": "(2S)-2-amino-3-(4-bromo-3-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.25784, - "TPSA": 63.32000000000001, - "POPULARITY": 11.7, + "MOL_WT": 289.085, + "LOGP": 1.3117, + "TPSA": 106.46, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(C)cc1C))C(=O)O", - "INCHIKEY": "ZEWXVRJSLTXWON-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Br)c(c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "AEWBSDKLKMCHMT-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Orn_acetyl", - "FULL_NAME": "N5-acetyl-L-ornithine", - "IUPAC_CONDENSED": "Orn(Ac)", - "IUPAC": "(2S)-2-amino-5-methylcarbonylaminopentanoic acid", + "PQ_SYMBOL": "Phe_3NO2_4CO2H", + "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-nitrobenzoic acid", + "IUPAC_CONDENSED": "Phe(3-NO2,4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-nitrobenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 174.2, - "LOGP": -0.6854000000000002, - "TPSA": 92.42, - "POPULARITY": 17.6, + "ANALOG": "Phe", + "MOL_WT": 254.19799999999998, + "LOGP": 0.24739999999999973, + "TPSA": 143.76, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC(=O)C)C(=O)O", - "INCHIKEY": "SRXKAYJJGAAOBP-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "RNUQYMVEKSTBCO-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-aMePhe", - "FULL_NAME": "alpha-methyl-D-phenylalanine", - "IUPAC_CONDENSED": "D-aMePhe", - "IUPAC": "(2R)-2-amino-2-benzylpropanoic acid", + "PQ_SYMBOL": "Phe_3NO2_4OMe", + "FULL_NAME": "(S)-2-amino-3-(4-methoxy-3-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-NO2,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-methoxy-3-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 1.0311, - "TPSA": 63.32000000000001, - "POPULARITY": 17.9, + "ANALOG": "Tyr", + "MOL_WT": 240.21499999999997, + "LOGP": 0.5578000000000001, + "TPSA": 115.69000000000001, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(Cc1(ccccc1))C(=O)O", - "INCHIKEY": "HYOWVAAEQCNGLE-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)c(c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "MZNPRACFHIBIGU-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ser_Bn", - "FULL_NAME": "O-benzyl-L-serine", - "IUPAC_CONDENSED": "Ser(Bn)", - "IUPAC": "(2S)-2-amino-3-benzyloxypropanoic acid", + "PQ_SYMBOL": "Phe_3OBn_4Cbz", + "FULL_NAME": "(S)-2-amino-3-(3-(benzyloxy)-4-((benzyloxy)carbonyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OBn,4-Cbz)", + "IUPAC": "(2S)-2-amino-3-(3-benzyloxy-4-(benzyloxyformyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 195.218, - "LOGP": 0.6151, - "TPSA": 72.55, - "POPULARITY": 21.4, + "ANALOG": "Tyr", + "MOL_WT": 405.45000000000016, + "LOGP": 3.5770000000000026, + "TPSA": 98.85000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COCc1(ccccc1))C(=O)O", - "INCHIKEY": "IDGQXGPQOGUGIX-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc3(ccc(C(=O)OCc1(ccccc1))c(OCc2(ccccc2))c3))C(=O)O", + "INCHIKEY": "YZEQLHWHGJPHTM-NRFANRHFSA-N" }, { - "PQ_SYMBOL": "Phe_2NO2", - "FULL_NAME": "2-Nitro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-NO2)", - "IUPAC": "(2S)-2-amino-3-(2-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3OCF3", + "FULL_NAME": "(S)-2-amino-3-(3-(trifluoromethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OCF3)", + "IUPAC": "(2S)-2-amino-3-(3-((trifluoromethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999994, - "LOGP": 0.5492000000000001, - "TPSA": 106.46, - "POPULARITY": 6.7, + "ANALOG": "Tyr", + "MOL_WT": 249.18799999999993, + "LOGP": 1.5396, + "TPSA": 72.55, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "SDZGVFSSLGTJAJ-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(cccc(OC(F)(F)F)c1))C(=O)O", + "INCHIKEY": "NIONQVYUGGCUHI-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_2NO2", - "FULL_NAME": "2-Nitro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2-NO2)", - "IUPAC": "(2R)-2-amino-3-(2-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3OCHF2", + "FULL_NAME": "(S)-2-amino-3-(3-(difluoromethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OCHF2)", + "IUPAC": "(2S)-2-amino-3-(3-((difluoromethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999994, - "LOGP": 0.5492000000000001, - "TPSA": 106.46, - "POPULARITY": 7.5, + "ANALOG": "Tyr", + "MOL_WT": 231.19799999999995, + "LOGP": 1.2424000000000002, + "TPSA": 72.55, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "SDZGVFSSLGTJAJ-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(cccc(OC(F)F)c1))C(=O)O", + "INCHIKEY": "RJUZLLCGIHPZLB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_3NO2", - "FULL_NAME": "3-Nitro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-NO2)", - "IUPAC": "(2S)-2-amino-3-(3-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3OCHF2_4F", + "FULL_NAME": "(S)-2-amino-3-(3-(difluoromethoxy)-4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OCHF2,4-F)", + "IUPAC": "(2S)-2-amino-3-(3-((difluoromethyl)oxy)-4-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999994, - "LOGP": 0.5492000000000001, - "TPSA": 106.46, - "POPULARITY": 7.8, + "ANALOG": "Tyr", + "MOL_WT": 249.18799999999996, + "LOGP": 1.3815000000000002, + "TPSA": 72.55, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "YTHDRUZHNYKZGF-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(OC(F)F)c1))C(=O)O", + "INCHIKEY": "RDPVMHDQTGWICK-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Phe_3NO2", - "FULL_NAME": "3-Nitro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-NO2)", - "IUPAC": "(2R)-2-amino-3-(3-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3OEt", + "FULL_NAME": "(S)-2-amino-3-(3-ethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OEt)", + "IUPAC": "(2S)-2-amino-3-(3-ethoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999994, - "LOGP": 0.5492000000000001, - "TPSA": 106.46, - "POPULARITY": 8.8, + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999995, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(c1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "YTHDRUZHNYKZGF-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(OCC)c1))C(=O)O", + "INCHIKEY": "SEYVYCRBBASCRX-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Trp_bRMe", - "FULL_NAME": "(betaR)-beta-Methyl-L-tryptophan", - "IUPAC_CONDENSED": "Trp(bR-Me)", - "IUPAC": "(2S,3R)-2-amino-3-(1H-indol-3-yl)butanoic acid", + "PQ_SYMBOL": "Phe_3OEt_4OMe", + "FULL_NAME": "3-ethoxy-O-methyl-L-tyrosine", + "IUPAC_CONDENSED": "Phe(3-OEt,4-OMe)", + "IUPAC": "(2S)-2-amino-3-(3-ethoxy-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.6833, - "TPSA": 79.11, - "POPULARITY": 9.2, + "ANALOG": "Tyr", + "MOL_WT": 239.27099999999996, + "LOGP": 1.0482999999999998, + "TPSA": 81.78, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](C)c1(c[nH]c2(ccccc12)))C(=O)O", - "INCHIKEY": "CZSQAYAIWDEOSA-HQJQHLMTSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)c(OCC)c1))C(=O)O", + "INCHIKEY": "NSWWDHBWOGBEJV-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Trp_bSMe", - "FULL_NAME": "(betaS)-beta-Methyl-L-tryptophan", - "IUPAC_CONDENSED": "Trp(bS-Me)", - "IUPAC": "(2S,3S)-2-amino-3-(1H-indol-3-yl)butanoic acid", + "PQ_SYMBOL": "Phe_3OH", + "FULL_NAME": "3-Hydroxy-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-OH)", + "IUPAC": "(2S)-2-amino-3-(3-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.6833, - "TPSA": 79.11, - "POPULARITY": 11.6, + "ANALOG": "Tyr", + "MOL_WT": 181.19099999999997, + "LOGP": 0.3466, + "TPSA": 83.55, + "POPULARITY": 28.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](C)c1(c[nH]c2(ccccc12)))C(=O)O", - "INCHIKEY": "CZSQAYAIWDEOSA-CPCISQLKSA-N" + "SMILES": "N[C@@H](Cc1(cccc(O)c1))C(=O)O", + "INCHIKEY": "JZKXXXDKRQWDET-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_3OMe", - "FULL_NAME": "3-Methoxy-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-OMe)", - "IUPAC": "(2R)-2-amino-3-(3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3OMe", + "FULL_NAME": "3-Methoxy-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-OMe)", + "IUPAC": "(2S)-2-amino-3-(3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", "MOL_WT": 195.21799999999996, "LOGP": 0.6496, "TPSA": 72.55, - "POPULARITY": 8.6, + "POPULARITY": 15.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(OC)c1))C(=O)O", - "INCHIKEY": "XTXGLOBWOMUGQB-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(cccc(OC)c1))C(=O)O", + "INCHIKEY": "XTXGLOBWOMUGQB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NiBu-G", - "FULL_NAME": "N-isobutylglycine", - "IUPAC_CONDENSED": "iBu-Gly", - "IUPAC": "2-((2-methylpropyl)amino)acetic acid", + "PQ_SYMBOL": "Phe_3OMe_4Br", + "FULL_NAME": "4-Bromo-3-methoxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-OMe,4-Br)", + "IUPAC": "(2S)-2-amino-3-(4-bromo-3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 131.175, - "LOGP": 0.31659999999999994, - "TPSA": 49.33, - "POPULARITY": 31.8, + "ANALOG": "Tyr", + "MOL_WT": 274.114, + "LOGP": 1.4121000000000001, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(CC(C)C)CC(=O)O", - "INCHIKEY": "VKZGJEWGVNFKPE-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Br)c(OC)c1))C(=O)O", + "INCHIKEY": "WEKMPZFTGPEKKL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_3NH2", - "FULL_NAME": "3-Amino-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-NH2)", - "IUPAC": "(2S)-2-amino-3-(3-aminophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3OMe_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OMe,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.207, - "LOGP": 0.22320000000000012, - "TPSA": 89.34, - "POPULARITY": 11, + "ANALOG": "Tyr", + "MOL_WT": 229.66299999999998, + "LOGP": 1.303, + "TPSA": 72.55, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(N)c1))C(=O)O", - "INCHIKEY": "DDLYNVBJVVOUGB-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)c(OC)c1))C(=O)O", + "INCHIKEY": "DVSYRLUHXAYEMH-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_2NH2", - "FULL_NAME": "2-Amino-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(2-NH2)", - "IUPAC": "(2S)-2-amino-3-(2-aminophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3OMe_4F", + "FULL_NAME": "(S)-2-amino-3-(4-fluoro-3-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OMe,4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.20699999999994, - "LOGP": 0.22320000000000012, - "TPSA": 89.34, - "POPULARITY": 7.8, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1N))C(=O)O", - "INCHIKEY": "DJZAVKNBQZFEAL-QMMMGPOBSA-N" - }, - { - "PQ_SYMBOL": "S-Nip", - "FULL_NAME": "(S)-Nipecotic acid", - "IUPAC_CONDENSED": "(S)-Nip", - "IUPAC": "(3S)-piperidine-3-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.07059999999999994, - "TPSA": 49.33, - "POPULARITY": 15.1, + "ANALOG": "Tyr", + "MOL_WT": 213.20799999999997, + "LOGP": 0.7887000000000002, + "TPSA": 72.55, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N1C[C@H](CCC1)C(=O)O", - "INCHIKEY": "XJLSEXAGTJCILF-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(OC)c1))C(=O)O", + "INCHIKEY": "CHRWRFACJVKRNT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-hPip", - "FULL_NAME": "(R)-2-(Piperidin-2-yl)acetic acid", - "IUPAC_CONDENSED": "D-hPip", - "IUPAC": "2-((2R)-piperidin-2-yl)acetic acid", + "PQ_SYMBOL": "Phe_3OMe_4Me", + "FULL_NAME": "(S)-2-amino-3-(3-methoxy-4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OMe,4-Me)", + "IUPAC": "(2S)-2-amino-3-(3-methoxy-4-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.6032, - "TPSA": 49.33, - "POPULARITY": 10.8, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9580199999999999, + "TPSA": 72.55, + "POPULARITY": 4.6, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CCCC1)CC(=O)O", - "INCHIKEY": "PRNLNZMJMCUWNV-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)c(OC)c1))C(=O)O", + "INCHIKEY": "KVCLBSURIAFEJS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "hPip", - "FULL_NAME": "(S)-2-(Piperidin-2-yl)acetic acid", - "IUPAC_CONDENSED": "hPip", - "IUPAC": "2-((2S)-piperidin-2-yl)acetic acid", + "PQ_SYMBOL": "Phe_3OMe_4NH2", + "FULL_NAME": "(S)-2-amino-3-(4-amino-3-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OMe,4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-amino-3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.6032, - "TPSA": 49.33, - "POPULARITY": 10.8, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 210.23299999999998, + "LOGP": 0.23179999999999995, + "TPSA": 98.57000000000001, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CCCC1)CC(=O)O", - "INCHIKEY": "PRNLNZMJMCUWNV-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(N)c(OC)c1))C(=O)O", + "INCHIKEY": "KLAAHRYLQZIIGB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_3OMe", - "FULL_NAME": "3-Methoxy-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-OMe)", - "IUPAC": "(2S)-2-amino-3-(3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3OPh", + "FULL_NAME": "(S)-2-amino-3-(3-phenoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-OPh)", + "IUPAC": "(2S)-2-amino-3-(3-phenoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 195.21799999999996, - "LOGP": 0.6496, + "MOL_WT": 257.289, + "LOGP": 2.4333, "TPSA": 72.55, - "POPULARITY": 13.9, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OC)c1))C(=O)O", - "INCHIKEY": "XTXGLOBWOMUGQB-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc2(cccc(Oc1(ccccc1))c2))C(=O)O", + "INCHIKEY": "CVEJYSBWVPCQMR-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Phe_24diNO2", - "FULL_NAME": "2,4-Dinitro-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(2,4-diNO2)", - "IUPAC": "(2S)-2-amino-3-(2,4-dinitrophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Oallyl", + "FULL_NAME": "(S)-3-(3-(allyloxy)phenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Phe(3-Oallyl)", + "IUPAC": "(2S)-2-amino-3-(3-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 255.18599999999995, - "LOGP": 0.45739999999999975, - "TPSA": 149.6, - "POPULARITY": 4.2, + "ANALOG": "Tyr", + "MOL_WT": 221.25599999999994, + "LOGP": 1.2058000000000002, + "TPSA": 72.55, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1[N+](=O)[O-])[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "LLVUHQYJZJUDAM-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(cccc(OCC=C)c1))C(=O)O", + "INCHIKEY": "WYLZWXCYLFVNHQ-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Phe_4CH2PO3H2", - "FULL_NAME": "4-Phosphonomethyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-CH2PO3H2)", - "IUPAC": "(2S)-2-amino-3-(4-(dihydroxyphosphorylmethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Oprop2ynyl", + "FULL_NAME": "(S)-2-amino-3-(3-(prop-2-yn-1-yloxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-Oprop-2-ynyl)", + "IUPAC": "(2S)-2-amino-3-(3-((prop-2-yn-1-yl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 259.1979999999999, - "LOGP": 0.31870000000000004, - "TPSA": 120.85000000000001, - "POPULARITY": 22.6, + "ANALOG": "Tyr", + "MOL_WT": 219.23999999999995, + "LOGP": 0.653, + "TPSA": 72.55, + "POPULARITY": 4.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CP(=O)(O)O))C(=O)O", - "INCHIKEY": "SAQLLHDEEMZENJ-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(cccc(OCC#C)c1))C(=O)O", + "INCHIKEY": "BENMLSOQBDOBJH-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Phe_4CH2POOEt2", - "FULL_NAME": "4-Diethylphosphonomethyl-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(4-CH2PO(OEt)2)", - "IUPAC": "(2S)-2-amino-3-(4-((diethoxyphosphoryl)methyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_3Ph", + "FULL_NAME": "(S)-2-Amino-3-biphenyl-3-yl-propionic acid", + "IUPAC_CONDENSED": "Phe(3-Ph)", + "IUPAC": "(2S)-2-amino-3-(3-phenylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 315.306, - "LOGP": 2.4071, - "TPSA": 98.85000000000001, - "POPULARITY": 8, + "MOL_WT": 241.29, + "LOGP": 2.308, + "TPSA": 63.32000000000001, + "POPULARITY": 15.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CP(=O)(OCC)OCC))C(=O)O", - "INCHIKEY": "POFDMXZNNZZJLR-ZDUSSCGKSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)c2(ccccc2)))C(=O)O", + "INCHIKEY": "XXPHIHDDXCFWMS-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "3-oxa-Ac4c", - "FULL_NAME": "3-Aminooxetane-3-carboxylic acid", - "IUPAC_CONDENSED": "3-oxa-Ac4c", - "IUPAC": "3-amino-1-oxacyclobutane-3-carboxylic acid", + "PQ_SYMBOL": "Phe_3SO2Me", + "FULL_NAME": "(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-SO2Me)", + "IUPAC": "(2S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 117.10399999999998, - "LOGP": -1.2012999999999998, - "TPSA": 72.55, - "POPULARITY": 8.1, + "ANALOG": "Phe", + "MOL_WT": 243.28399999999993, + "LOGP": 0.04450000000000015, + "TPSA": 97.46000000000001, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "NC1(COC1)C(=O)O", - "INCHIKEY": "LXRNYRAHXDUNKR-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)S(=O)(=O)C))C(=O)O", + "INCHIKEY": "QKZNLZTVEVNSPE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "4-oxa-Ac6c", - "FULL_NAME": "4-aminooxane-4-carboxylic acid", - "IUPAC_CONDENSED": "4-oxa-Ac6c", - "IUPAC": "4-aminooxane-4-carboxylic acid", + "PQ_SYMBOL": "Phe_3_bdiOH", + "FULL_NAME": "β,3-dihydroxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3,b-diOH)", + "IUPAC": "(2S)-2-amino-3-hydroxy-3-(3-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 145.15800000000002, - "LOGP": -0.42110000000000053, - "TPSA": 72.55, - "POPULARITY": 10.7, + "ANALOG": "Tyr", + "MOL_WT": 197.19, + "LOGP": -0.16250000000000014, + "TPSA": 103.78000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "NC1(CCOCC1)C(=O)O", - "INCHIKEY": "DPDPQQHHTHKSRN-UHFFFAOYSA-N" + "SMILES": "N[C@@H](C(O)c1(cccc(O)c1))C(=O)O", + "INCHIKEY": "NJTIUXBTABQAPF-JAMMHHFISA-N" }, { - "PQ_SYMBOL": "D-aMeAsp", - "FULL_NAME": "alpha-methyl-D-aspartic acid", - "IUPAC_CONDENSED": "D-aMeAsp", - "IUPAC": "(2R)-2-amino-2-methylbutanedioic acid", + "PQ_SYMBOL": "Phe_3cPr", + "FULL_NAME": "(S)-2-amino-3-(3-cyclopropylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-cPr)", + "IUPAC": "(2S)-2-amino-3-(3-cyclopropylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 147.13, - "LOGP": -0.7368999999999997, - "TPSA": 100.62000000000002, - "POPULARITY": 8.1, + "ANALOG": "Phe", + "MOL_WT": 205.25699999999995, + "LOGP": 1.5184000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CC(=O)O)C(=O)O", - "INCHIKEY": "CWAYDJFPMMUKOI-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)C2(CC2)))C(=O)O", + "INCHIKEY": "YZLGSWFYMJNKHQ-NSHDSACASA-N" }, { - "PQ_SYMBOL": "aMeAsp", - "FULL_NAME": "alpha-methyl-L-aspartic acid", - "IUPAC_CONDENSED": "aMeAsp", - "IUPAC": "(2S)-2-amino-2-methylbutanedioic acid", + "PQ_SYMBOL": "Phe_3dioxolan2yl_4F", + "FULL_NAME": "(S)-3-(3-(1,3-dioxolan-2-yl)-4-fluorophenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Phe(3-dioxolan-2-yl,4-F)", + "IUPAC": "(2S)-2-amino-3-(3-(1,3-dioxolan-2-yl)-4-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 147.13, - "LOGP": -0.7368999999999997, - "TPSA": 100.62000000000002, - "POPULARITY": 9.5, + "ANALOG": "Phe", + "MOL_WT": 255.24499999999995, + "LOGP": 0.8255000000000001, + "TPSA": 81.78, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CC(=O)O)C(=O)O", - "INCHIKEY": "CWAYDJFPMMUKOI-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(c1)C2(OCCO2)))C(=O)O", + "INCHIKEY": "DGZXCMKXBRQXKR-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "aMeGlu", - "FULL_NAME": "alpha-methyl-L-glutamic acid", - "IUPAC_CONDENSED": "aMeGlu", - "IUPAC": "(2S)-2-amino-2-methylpentanedioic acid", + "PQ_SYMBOL": "Phe_3ethynyl", + "FULL_NAME": "(S)-2-amino-3-(3-ethynylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-ethynyl)", + "IUPAC": "(2S)-2-amino-3-(3-(ethynyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 161.15699999999998, - "LOGP": -0.3468000000000003, - "TPSA": 100.62000000000002, - "POPULARITY": 19.2, + "ANALOG": "Phe", + "MOL_WT": 189.21399999999997, + "LOGP": 0.6223000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCC(=O)O)C(=O)O", - "INCHIKEY": "QHSCIWIRXWFIGH-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(cccc(C#C)c1))C(=O)O", + "INCHIKEY": "XHBJLKMBAFTWJD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-aMeSer", - "FULL_NAME": "alpha-methyl-D-serine", - "IUPAC_CONDENSED": "D-aMeSer", - "IUPAC": "(2R)-2-amino-2-(hydroxymethyl)propanoic acid", + "PQ_SYMBOL": "Phe_3pyrid3yl", + "FULL_NAME": "3-(3-Pyridinyl)-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(3-pyrid-3-yl)", + "IUPAC": "(2S)-2-amino-3-(3-pyridin-3-ylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -1.2192999999999998, - "TPSA": 83.55, - "POPULARITY": 12.2, + "ANALOG": "Phe", + "MOL_WT": 242.278, + "LOGP": 1.703, + "TPSA": 76.21, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CO)C(=O)O", - "INCHIKEY": "CDUUKBXTEOFITR-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)c2(cccnc2)))C(=O)O", + "INCHIKEY": "GBCMZCWYDSFWKS-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "aMeSer", - "FULL_NAME": "alpha-methyl-L-serine", - "IUPAC_CONDENSED": "aMeSer", - "IUPAC": "(2S)-2-amino-2-(hydroxymethyl)propanoic acid", + "PQ_SYMBOL": "Phe_3pyrid4yl", + "FULL_NAME": "(2S)-2-amino-3-(3-pyridin-4-ylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-pyrid-4-yl)", + "IUPAC": "(2S)-2-amino-3-(3-pyridin-4-ylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -1.2192999999999998, - "TPSA": 83.55, - "POPULARITY": 19.9, + "ANALOG": "Phe", + "MOL_WT": 242.278, + "LOGP": 1.703, + "TPSA": 76.21, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CO)C(=O)O", - "INCHIKEY": "CDUUKBXTEOFITR-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)c2(ccncc2)))C(=O)O", + "INCHIKEY": "HTTMXJDTUVOKIS-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "D-Ala_CF3", - "FULL_NAME": "3-(trifluoromethyl)-D-alanine", - "IUPAC_CONDENSED": "D-Ala(CF3)", - "IUPAC": "(2R)-2-amino-4,4,4-trifluorobutanoic acid", + "PQ_SYMBOL": "Phe_3tBu", + "FULL_NAME": "(S)-2-amino-3-(3-(tert-butyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(3-tBu)", + "IUPAC": "(2S)-2-amino-3-(3-(tert-butyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 157.091, - "LOGP": 0.3506999999999998, + "ANALOG": "Phe", + "MOL_WT": 221.29999999999995, + "LOGP": 1.9385000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(F)(F)F)C(=O)O", - "INCHIKEY": "AQPCXCOPDSEKQT-UWTATZPHSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)C(C)(C)C))C(=O)O", + "INCHIKEY": "XYGRGGCXUZSDFB-NSHDSACASA-N" }, { - "PQ_SYMBOL": "4Abz", - "FULL_NAME": "4-Aminobenzoic acid", - "IUPAC_CONDENSED": "4Abz", - "IUPAC": "4-aminobenzene-1-carboxylic acid", + "PQ_SYMBOL": "Phe_3vinyl", + "FULL_NAME": "N-Fmoc-3-ethenyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(3-vinyl)", + "IUPAC": "(2S)-2-amino-3-(3-ethenylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "X", - "MOL_WT": 137.138, - "LOGP": 0.9670000000000001, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 191.22999999999996, + "LOGP": 1.284, "TPSA": 63.32000000000001, - "POPULARITY": 14.2, - "PROTECTED": "FALSE", - "SMILES": "Nc1ccc(cc1)C(=O)O", - "INCHIKEY": "ALYNCZNDIQEVRV-UHFFFAOYSA-N" - }, - { - "PQ_SYMBOL": "Gaba_3OH", - "FULL_NAME": "4-Amino-3-hydroxybutanoic acid", - "IUPAC_CONDENSED": "Gaba(3-OH)", - "IUPAC": "4-amino-3-hydroxybutanoic acid", - "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 119.11999999999999, - "LOGP": -1.2192999999999998, - "TPSA": 83.55, - "POPULARITY": 15, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NCC(O)CC(=O)O", - "INCHIKEY": "YQGDEPYYFWUPGO-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(C=C)c1))C(=O)O", + "INCHIKEY": "LOQNGWKGCIQOMO-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_3I", - "FULL_NAME": "3-Iodo-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-I)", - "IUPAC": "(2S)-2-amino-3-(3-iodophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_42_5diMepyrrol1yl", + "FULL_NAME": "(S)-2-amino-3-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-2,5-diMe-pyrrol-1-yl)", + "IUPAC": "(2S)-2-amino-3-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 291.088, - "LOGP": 1.2456000000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 13.1, + "MOL_WT": 258.3209999999999, + "LOGP": 2.04854, + "TPSA": 68.25, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(I)c1))C(=O)O", - "INCHIKEY": "BABTYIKKTLTNRX-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)n2(c(C)ccc2C)))C(=O)O", + "INCHIKEY": "YJXFEIFSKOMFCJ-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-Iva", - "FULL_NAME": "D-Isovaline", - "IUPAC_CONDENSED": "D-Iva", - "IUPAC": "(2R)-2-amino-2-methylbutanoic acid", + "PQ_SYMBOL": "Phe_42carboxyethyl", + "FULL_NAME": "(S)-2-amino-3-(4-(2-carboxyethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-2-carboxyethyl)", + "IUPAC": "(2S)-2-amino-3-(4-(3-hydroxy-3-oxopropyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 117.14799999999998, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 31.9, + "ANALOG": "Phe", + "MOL_WT": 237.25499999999994, + "LOGP": 0.6582, + "TPSA": 100.62000000000002, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CC)C(=O)O", - "INCHIKEY": "GCHPUFAZSONQIV-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CCC(=O)O))C(=O)O", + "INCHIKEY": "VOYPPTPIZRETCC-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Iva", - "FULL_NAME": "Isovaline", - "IUPAC_CONDENSED": "Iva", - "IUPAC": "(2S)-2-amino-2-methylbutanoic acid", + "PQ_SYMBOL": "Phe_43carboxypropyl", + "FULL_NAME": "(S)-4-(4-(2-amino-2-carboxyethyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "Phe(4-3-carboxypropyl)", + "IUPAC": "4-(4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 117.14799999999998, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 29.5, + "ANALOG": "Phe", + "MOL_WT": 251.28199999999993, + "LOGP": 1.0483, + "TPSA": 100.62000000000002, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CC)C(=O)O", - "INCHIKEY": "GCHPUFAZSONQIV-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CCCC(=O)O))C(=O)O", + "INCHIKEY": "ALLMRQJXVYBYNT-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Deg", - "FULL_NAME": "Diethyl-Glycine", - "IUPAC_CONDENSED": "Deg", - "IUPAC": "2-amino-2-ethylbutanoic acid", + "PQ_SYMBOL": "Phe_43oxobutyl", + "FULL_NAME": "(S)-2-amino-3-(4-(3-oxobutyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-3-oxobutyl)", + "IUPAC": "(2S)-2-amino-3-(4-(3-oxobutyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 131.175, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 25.6, + "ANALOG": "Phe", + "MOL_WT": 235.28299999999993, + "LOGP": 1.1626000000000003, + "TPSA": 80.39, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "NC(CC)(CC)C(=O)O", - "INCHIKEY": "KWOMLHIFHFWBSB-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CCC(=O)C))C(=O)O", + "INCHIKEY": "PLEYXYKUDVUIPW-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-Asp_OMe", - "FULL_NAME": "D-aspartic-acid-beta-methyl ester", - "IUPAC_CONDENSED": "D-Asp(OMe)", - "IUPAC": "(2R)-2-amino-3-(methoxycarbonyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ac", + "FULL_NAME": "4-ACETYL-L-PHENYLALANINE", + "IUPAC_CONDENSED": "Phe(4-Ac)", + "IUPAC": "(2S)-3-(4-(acetyl)phenyl)-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 147.13, - "LOGP": -1.0386000000000002, - "TPSA": 89.62000000000002, - "POPULARITY": 10.4, + "ANALOG": "Phe", + "MOL_WT": 207.22899999999996, + "LOGP": 0.8435999999999999, + "TPSA": 80.39, + "POPULARITY": 16.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(=O)OC)C(=O)O", - "INCHIKEY": "SBRYFUVVWOMLLP-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(=O)C))C(=O)O", + "INCHIKEY": "ZXSBHXZKWRIEIA-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ac6c_52F", - "FULL_NAME": "1-Amino-4,4-difluorocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "Ac6c(5-2F)", - "IUPAC": "1-amino-4,4-difluorocyclohexanecarboxylic acid", + "PQ_SYMBOL": "Phe_4BO2", + "FULL_NAME": "4-Borono-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-BO2)", + "IUPAC": "(2S)-2-amino-3-(4-(dihydroxyboryl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 179.166, - "LOGP": 0.9778, - "TPSA": 63.32000000000001, - "POPULARITY": 6.7, + "ANALOG": "Phe", + "MOL_WT": 209.00999999999996, + "LOGP": -1.6792, + "TPSA": 103.78000000000002, + "POPULARITY": 17.7, "PROTECTED": "TRUE", - "SMILES": "NC1(CCC(F)(F)CC1)C(=O)O", - "INCHIKEY": "QKHFDEBCLOAUQX-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)B(O)O))C(=O)O", + "INCHIKEY": "NFIVJOSXJDORSP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "aMePhe_4Br", - "FULL_NAME": "4-Bromo-alpha-methyl-L-phenylalanine", - "IUPAC_CONDENSED": "aMePhe(4-Br)", - "IUPAC": "(2S)-2-amino-2-((4-bromophenyl)methyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Br", + "FULL_NAME": "4-Bromo-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-Br)", + "IUPAC": "(2S)-2-amino-3-(4-bromophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 258.11499999999995, - "LOGP": 1.7935999999999999, + "MOL_WT": 244.08799999999997, + "LOGP": 1.4035000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 5.1, + "POPULARITY": 32.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(Cc1(ccc(Br)cc1))C(=O)O", - "INCHIKEY": "PEGRPUVDOKWERK-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(Br)cc1))C(=O)O", + "INCHIKEY": "PEMUHKUIQHFMTH-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ac4c_33F", - "FULL_NAME": "1-amino-3,3-difluorocyclobutane-1-carboxylic acid", - "IUPAC_CONDENSED": "Ac4c(3,3-F)", - "IUPAC": "1-amino-3,3-difluorocyclobutanecarboxylic acid", + "PQ_SYMBOL": "Phe_4Bu", + "FULL_NAME": "(S)-2-amino-3-(4-butylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Bu)", + "IUPAC": "(2S)-2-amino-3-(4-butylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 151.11200000000002, - "LOGP": 0.19759999999999994, + "ANALOG": "Phe", + "MOL_WT": 221.29999999999993, + "LOGP": 1.9836000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 8.1, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "NC1(CC(F)(F)C1)C(=O)O", - "INCHIKEY": "KSCVQJSNYDFHOT-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CCCC))C(=O)O", + "INCHIKEY": "SJDNDSCDCUTXRU-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Gly_diMe", - "FULL_NAME": "3-aminoazetidine-3-carboxylic acid", - "IUPAC_CONDENSED": "Gly(diMe)", - "IUPAC": "3-aminoazetidine-3-carboxylic acid", + "PQ_SYMBOL": "Phe_4CF2POOEt2", + "FULL_NAME": "(S)-2-amino-3-(4-((diethoxyphosphoryl)difluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-CF2PO(OEt)2)", + "IUPAC": "(2S)-2-amino-3-(4-((diethoxyphosphoryl)difluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 116.11999999999999, - "LOGP": -1.6282999999999996, - "TPSA": 75.35, - "POPULARITY": 7.8, + "ANALOG": "Phe", + "MOL_WT": 351.28600000000006, + "LOGP": 2.9564000000000012, + "TPSA": 98.85000000000001, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "NC1(CNC1)C(=O)O", - "INCHIKEY": "DFSBPJSOVRGSTO-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)(F)P(=O)(OCC)OCC))C(=O)O", + "INCHIKEY": "SNSFIWGJZZYFDH-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "aMeVal", - "FULL_NAME": "alpha-methyl-L-valine", - "IUPAC_CONDENSED": "aMeVal", - "IUPAC": "(2S)-2-amino-2,3-dimethylbutanoic acid", + "PQ_SYMBOL": "Phe_4CF3", + "FULL_NAME": "4-Trifluoromethyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-CF3)", + "IUPAC": "(2S)-2-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, + "ANALOG": "Phe", + "MOL_WT": 233.18899999999994, + "LOGP": 1.6598000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 19.5, + "POPULARITY": 19.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(C(C)C)C(=O)O", - "INCHIKEY": "GPYTYOMSQHBYTK-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)(F)F))C(=O)O", + "INCHIKEY": "CRFFPDBJLGAGQL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-aMeVal", - "FULL_NAME": "alpha-methyl-D-valine", - "IUPAC_CONDENSED": "D-aMeVal", - "IUPAC": "(2R)-2-amino-2,3-dimethylbutanoic acid", + "PQ_SYMBOL": "Phe_4CF3diazirinyl", + "FULL_NAME": "(2S)-2-amino-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-CF3-diazirinyl)", + "IUPAC": "(2S)-2-amino-3-(4-(3-(trifluoromethyl)-1,2-diazacycloprop-1-en-3-yl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 11.1, + "ANALOG": "Phe", + "MOL_WT": 273.21399999999994, + "LOGP": 1.8219000000000003, + "TPSA": 88.04, + "POPULARITY": 14.2, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(C(C)C)C(=O)O", - "INCHIKEY": "GPYTYOMSQHBYTK-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C2(N=N2)C(F)(F)F))C(=O)O", + "INCHIKEY": "HRGXDARRSCSGOG-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_4Br", - "FULL_NAME": "4-bromo-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-Br)", - "IUPAC": "(2R)-2-amino-3-(4-bromophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4CH2CN", + "FULL_NAME": "(S)-2-amino-3-(4-(cyanomethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-CH2CN)", + "IUPAC": "(2S)-2-amino-3-(4-(2-nitriloethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 244.08799999999997, - "LOGP": 1.4035000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 16.7, + "MOL_WT": 204.22899999999996, + "LOGP": 0.7070800000000002, + "TPSA": 87.11, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(Br)cc1))C(=O)O", - "INCHIKEY": "PEMUHKUIQHFMTH-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CC#N))C(=O)O", + "INCHIKEY": "ZETRWSHGJHOCAH-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "NMe-Gaba", - "FULL_NAME": "4-(methylamino)butanoic acid", - "IUPAC_CONDENSED": "Me-Gaba", - "IUPAC": "4-(methylamino)butanoic acid", + "PQ_SYMBOL": "Phe_4CH2CO2H", + "FULL_NAME": "(2S)-2-amino-3-[4-(carboxymethoxy)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Tyr(EtO2H)", + "IUPAC": "(2S)-2-amino-3-(4-(2-hydroxy-2-oxoethoxy)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Gly", - "MOL_WT": 117.14799999999998, - "LOGP": 0.07059999999999994, - "TPSA": 49.33, - "POPULARITY": 18.8, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 239.22699999999998, + "LOGP": 0.10439999999999972, + "TPSA": 109.85000000000001, + "POPULARITY": 11.5, "PROTECTED": "TRUE", - "SMILES": "N(C)CCCC(=O)O", - "INCHIKEY": "AOKCDAVWJLOAHG-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OCC(=O)O)cc1))C(=O)O", + "INCHIKEY": "ARXFMTURSPNMGH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-aindol-2-ylGaba", - "FULL_NAME": "(4R)-4-amino-5-(1H-indol-3-yl)pentanoic acid", - "IUPAC_CONDENSED": "D-aindol-2-ylGaba", - "IUPAC": "(4R)-4-amino-5-(1H-indol-3-yl)pentanoic acid", + "PQ_SYMBOL": "Phe_4CH2N3", + "FULL_NAME": "p-azidomethyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-CH2N3)", + "IUPAC": "(2S)-2-amino-3-[4-(azidomethyl)phenyl]propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Trp", - "MOL_WT": 232.28299999999996, - "LOGP": 1.9025000000000003, - "TPSA": 79.11, - "POPULARITY": 8.5, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 220.23199999999997, + "LOGP": 1.4513000000000003, + "TPSA": 112.08, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c[nH]c1(ccccc12)))CCC(=O)O", - "INCHIKEY": "QJKGTQZAVYBRGG-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CN=[N+]=[N-]))C(=O)O", + "INCHIKEY": "GAJBPZXIKZXTCG-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-aBnGaba", - "FULL_NAME": "(4R)-4-amino-5-phenylpentanoic acid", - "IUPAC_CONDENSED": "D-aBnGaba", - "IUPAC": "(4R)-4-amino-5-phenylpentanoic acid", + "PQ_SYMBOL": "Phe_4CH2OPiv", + "FULL_NAME": "(S)-2-amino-3-(4-((pivaloyloxy)methyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-CH2OPiv)", + "IUPAC": "(2S)-2-amino-3-(4-((tert-butylcarbonyloxy)methyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", + "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 193.24599999999992, - "LOGP": 1.4212, - "TPSA": 63.32000000000001, - "POPULARITY": 9.4, + "MOL_WT": 279.33599999999996, + "LOGP": 1.7303000000000002, + "TPSA": 89.62, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1))CCC(=O)O", - "INCHIKEY": "URBAOHLJWLYLQE-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)COC(=O)C(C)(C)C))C(=O)O", + "INCHIKEY": "PXBDSBSSXOLMHK-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "3Abz", - "FULL_NAME": "3-aminobenzoic acid", - "IUPAC_CONDENSED": "3Abz", - "IUPAC": "3-aminobenzene-1-carboxylic acid", + "PQ_SYMBOL": "Phe_4CH2PO3H2", + "FULL_NAME": "4-Phosphonomethyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-CH2PO3H2)", + "IUPAC": "(2S)-2-amino-3-(4-(dihydroxyphosphorylmethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "X", - "MOL_WT": 137.13799999999998, - "LOGP": 0.9670000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 14.2, - "PROTECTED": "FALSE", - "SMILES": "Nc1cc(ccc1)C(=O)O", - "INCHIKEY": "XFDUHJPVQKIXHO-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 259.1979999999999, + "LOGP": 0.31870000000000004, + "TPSA": 120.85000000000001, + "POPULARITY": 23.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)CP(=O)(O)O))C(=O)O", + "INCHIKEY": "SAQLLHDEEMZENJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "4R-amino-cyclopent-2-ene-1S-CO2H", - "FULL_NAME": "(1S,4R)-4-aminocyclopent-2-ene-1-carboxylic acid", - "IUPAC_CONDENSED": "4R-amino-cyclopent-2-ene-1S-CO2H", - "IUPAC": "(1S,4R)-4-aminocyclopent-2-ene-1-carboxylic acid", + "PQ_SYMBOL": "Phe_4CH2POOEt2", + "FULL_NAME": "4-Diethylphosphonomethyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-CH2PO(OEt)2)", + "IUPAC": "(2S)-2-amino-3-(4-((diethoxyphosphoryl)methyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 127.14299999999997, - "LOGP": -0.025600000000000345, - "TPSA": 63.32000000000001, - "POPULARITY": 6.7, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 315.306, + "LOGP": 2.4071, + "TPSA": 98.85000000000001, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1C[C@@H](C=C1)C(=O)O", - "INCHIKEY": "VTCHZFWYUPZZKL-UHNVWZDZSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CP(=O)(OCC)OCC))C(=O)O", + "INCHIKEY": "POFDMXZNNZZJLR-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "4S-amino-cyclopent-2-ene-1R-CO2H", - "FULL_NAME": "(1R,4S)-4-aminocyclopent-2-ene-1-carboxylic acid", - "IUPAC_CONDENSED": "4S-amino-cyclopent-2-ene-1R-CO2H", - "IUPAC": "(1R,4S)-4-aminocyclopent-2-ene-1-carboxylic acid", + "PQ_SYMBOL": "Phe_4CH2SH", + "FULL_NAME": "(2S)-2-amino-3-[4-(sulfanylmethyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-CH2SH)", + "IUPAC": "(2S)-2-amino-3-[4-(sulfanylmethyl)phenyl]propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 127.14299999999997, - "LOGP": -0.025600000000000345, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 211.28599999999997, + "LOGP": 1.0708000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 6.9, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1C[C@H](C=C1)C(=O)O", - "INCHIKEY": "VTCHZFWYUPZZKL-CRCLSJGQSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CS))C(=O)O", + "INCHIKEY": "USWNXUMPXUQIGA-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "azetidin-3-ylAc", - "FULL_NAME": "2-(azetidin-3-yl)acetic acid", - "IUPAC_CONDENSED": "azetidin-3-ylAc", - "IUPAC": "2-(azetidin-3-yl)acetic acid", + "PQ_SYMBOL": "Phe_4CH2SO2NH2", + "FULL_NAME": "(2S)-2-amino-3-[4-(sulfamoylmethyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-CH2SO2NH2)", + "IUPAC": "(2S)-2-amino-3-(4-((sulfamoyl)methyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 115.13199999999999, - "LOGP": -0.31949999999999995, - "TPSA": 49.33, - "POPULARITY": 10.8, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 258.2989999999999, + "LOGP": -0.5704999999999996, + "TPSA": 123.48, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N1CC(C1)CC(=O)O", - "INCHIKEY": "SCBDSTCOJNNUCN-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CS(=O)(=O)N))C(=O)O", + "INCHIKEY": "CBCKRMVMFZJOMI-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "3S-amino-cyclopentane-1R-CO2H", - "FULL_NAME": "(1R,3S)-3-aminocyclopentane-1-carboxylic acid", - "IUPAC_CONDENSED": "3S-amino-cyclopentane-1R-CO2H", - "IUPAC": "(1R,3S)-3-aminocyclopentanecarboxylic acid", + "PQ_SYMBOL": "Phe_4CH2guanidino", + "FULL_NAME": "4-Guanidino-methylphenylalanine", + "IUPAC_CONDENSED": "Phe(4-CH2-guanidino)", + "IUPAC": "(2S)-2-amino-3-[4-[(diaminomethylideneamino)methyl]phenyl]propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 11.1, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 236.27499999999998, + "LOGP": -0.3759299999999995, + "TPSA": 125.22000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1C[C@@H](CC1)C(=O)O", - "INCHIKEY": "MLLSSTJTARJLHK-UHNVWZDZSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CNC(=N)N))C(=O)O", + "INCHIKEY": "OSPFMSZZQUXLEB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Inp", - "FULL_NAME": "Isonipecotic acid", - "IUPAC_CONDENSED": "Inp", - "IUPAC": "piperidine-4-carboxylic acid", + "PQ_SYMBOL": "Phe_4CHNH2Me", + "FULL_NAME": "(2S)-2-amino-3-(4-(1-aminoethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-CH(NH2)Me)", + "IUPAC": "(2S)-2-amino-3-(4-(1-aminoethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.07059999999999994, - "TPSA": 49.33, - "POPULARITY": 18.2, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 208.26099999999997, + "LOGP": 0.6607000000000001, + "TPSA": 89.34, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N1CCC(CC1)C(=O)O", - "INCHIKEY": "SRJOCJYGOFTFLH-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(C)N))C(=O)O", + "INCHIKEY": "JSFGQFUTQFQLTM-MHPPCMCBSA-N" }, { - "PQ_SYMBOL": "Gaba_22diMe", - "FULL_NAME": "4-amino-2,2-dimethylbutanoic acid", - "IUPAC_CONDENSED": "Gaba(2,2-diMe)", - "IUPAC": "4-amino-2,2-dimethylbutanoic acid", + "PQ_SYMBOL": "Phe_4CN", + "FULL_NAME": "4-Cyano-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-CN)", + "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 131.17499999999998, - "LOGP": 0.4460000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 16.8, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 190.202, + "LOGP": 0.5126800000000002, + "TPSA": 87.11, + "POPULARITY": 26.3, "PROTECTED": "TRUE", - "SMILES": "NCCC(C)(C)C(=O)O", - "INCHIKEY": "SBEOMMHBZTWQLR-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1))C(=O)O", + "INCHIKEY": "KWIPUXXIFQQMKN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "aMeaMeGaba", - "FULL_NAME": "4-amino-4-methylpentanoic acid", - "IUPAC_CONDENSED": "aMeaMeGaba", - "IUPAC": "4-amino-4-methylpentanoic acid", + "PQ_SYMBOL": "Phe_4CO2H", + "FULL_NAME": "4-Carboxy-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-CO2H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 131.175, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 209.20099999999996, + "LOGP": 0.33920000000000006, + "TPSA": 100.62000000000002, "POPULARITY": 13.8, "PROTECTED": "TRUE", - "SMILES": "NC(C)(C)CCC(=O)O", - "INCHIKEY": "FZNOWMWZNCOYIJ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(=O)O))C(=O)O", + "INCHIKEY": "YXDGRBPZVQPESQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "3S-amino-cyclohexane-1R-CO2H", - "FULL_NAME": "(1R,3S)-3-aminocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "3S-amino-cyclohexane-1R-CO2H", - "IUPAC": "(1R,3S)-3-aminocyclohexanecarboxylic acid", + "PQ_SYMBOL": "Phe_4CONH2", + "FULL_NAME": "4-Carbamoyl-L-phenylalanine, 4-Cxa", + "IUPAC_CONDENSED": "Phe(4-CONH2)", + "IUPAC": "(2S)-2-amino-3-(4-carbamoylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Val", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 8.9, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 208.21699999999996, + "LOGP": -0.2601000000000003, + "TPSA": 106.41000000000001, + "POPULARITY": 15.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1C[C@@H](CCC1)C(=O)O", - "INCHIKEY": "CKTUXQBZPWBFDX-RITPCOANSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(=O)N))C(=O)O", + "INCHIKEY": "OZVAXCWACWDNIQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "piperidin-3R-ylAc", - "FULL_NAME": "2-[(3R)-piperidin-3-yl]acetic acid", - "IUPAC_CONDENSED": "piperidin-3R-ylAc", - "IUPAC": "2-((3R)-piperidin-3-yl)acetic acid", + "PQ_SYMBOL": "Phe_4CONHMe", + "FULL_NAME": "Phe(4-CONHMe)", + "IUPAC_CONDENSED": "Phe(4-CONHMe)", + "IUPAC": "(2S)-2-amino-3-(4-(methylcarbamoyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.46069999999999983, - "TPSA": 49.33, - "POPULARITY": 10.1, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 222.24399999999997, + "LOGP": 0.0005999999999998784, + "TPSA": 92.42, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1C[C@H](CCC1)CC(=O)O", - "INCHIKEY": "WKXRHAACRPUBIC-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(=O)NC))C(=O)O", + "INCHIKEY": "HQGVOYXBXDAPCG-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_tetrahydropyran4yl", - "FULL_NAME": "(2S)-2-amino-3-(oxan-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(tetrahydropyran-4-yl)", - "IUPAC": "(2S)-2-amino-3-(oxan-4-yl)propanoic acid", + "PQ_SYMBOL": "Phe_4CONHNH2", + "FULL_NAME": "(S)-2-amino-3-(4-(hydrazinecarbonyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-CONHNH2)", + "IUPAC": "(2S)-2-amino-3-(4-((hydrazinyl)carbonyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 173.212, - "LOGP": 0.2149999999999998, - "TPSA": 72.55, - "POPULARITY": 7.5, + "ANALOG": "Phe", + "MOL_WT": 223.23199999999997, + "LOGP": -0.7554999999999994, + "TPSA": 118.44000000000001, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC1(CCOCC1))C(=O)O", - "INCHIKEY": "JSHHRIISICNOLM-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(=O)NN))C(=O)O", + "INCHIKEY": "LDXSYIDRRDLLDF-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ala_4piperidyl", - "FULL_NAME": "3-(4-Piperidinyl)-L-alanine", - "IUPAC_CONDENSED": "Ala(4-piperidyl)", - "IUPAC": "(2S)-2-amino-3-(piperidin-4-yl)propanoic acid", + "PQ_SYMBOL": "Phe_4CONMe2", + "FULL_NAME": "(2S)-2-amino-3-[4-(dimethylcarbamoyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-CONMe2)", + "IUPAC": "(2S)-2-amino-3-[4-(dimethylcarbamoyl)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 172.228, - "LOGP": -0.21200000000000047, - "TPSA": 75.35, - "POPULARITY": 10.2, + "ANALOG": "Phe", + "MOL_WT": 236.27099999999996, + "LOGP": 0.34280000000000016, + "TPSA": 83.63000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC1(CCNCC1))C(=O)O", - "INCHIKEY": "VVDNQYDGDFYGMM-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(=O)N(C)C))C(=O)O", + "INCHIKEY": "LUFNVSZSQAZNGQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ala_piperazin1yl", - "FULL_NAME": "3-piperazino-L-alanine", - "IUPAC_CONDENSED": "Ala(piperazin-1-yl)", - "IUPAC": "(2S)-2-amino-3-(piperazin-1-yl)propanoic acid", + "PQ_SYMBOL": "Phe_4Cl", + "FULL_NAME": "4-Chloro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 173.21599999999998, - "LOGP": -1.696499999999998, - "TPSA": 78.59, - "POPULARITY": 6.2, + "ANALOG": "Phe", + "MOL_WT": 199.637, + "LOGP": 1.2944000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 31.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CN1(CCNCC1))C(=O)O", - "INCHIKEY": "GCKHCMMDWJZKBQ-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "NIGWMJHCCYYCSF-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-bAla", - "FULL_NAME": "N-methyl-beta-Alanine", - "IUPAC_CONDENSED": "Me-bAla", - "IUPAC": "3-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_4Et", + "FULL_NAME": "(S)-2-amino-3-(4-ethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Et)", + "IUPAC": "(2S)-2-amino-3-(4-ethylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Gly", - "MOL_WT": 103.12099999999998, - "LOGP": -0.31949999999999995, - "TPSA": 49.33, - "POPULARITY": 18.9, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.2034000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.1, "PROTECTED": "TRUE", - "SMILES": "N(C)CCC(=O)O", - "INCHIKEY": "VDIPNVCWMXZNFY-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CC))C(=O)O", + "INCHIKEY": "AWKDBHFQJATNBQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "aMeOrn", - "FULL_NAME": "alpha-Methyl-L-Ornithine", - "IUPAC_CONDENSED": "aMeOrn", - "IUPAC": "(2S)-2,5-diamino-2-methylpentanoic acid", + "PQ_SYMBOL": "Phe_4EtO2H", + "FULL_NAME": "(2S)-2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-EtO2H)", + "IUPAC": "(2S)-2-amino-3-(4-(2-hydroxy-2-oxoethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 146.19000000000003, - "LOGP": -0.4727000000000004, - "TPSA": 89.34, - "POPULARITY": 9.9, + "ANALOG": "Phe", + "MOL_WT": 223.22799999999995, + "LOGP": 0.26809999999999967, + "TPSA": 100.62000000000002, + "POPULARITY": 19.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCCN)C(=O)O", - "INCHIKEY": "LNDPCYHWPSQBCA-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CC(=O)O))C(=O)O", + "INCHIKEY": "LJHYWUVYIKCPGU-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-aMeOrn", - "FULL_NAME": "alpha-Methyl-D-Ornithine", - "IUPAC_CONDENSED": "D-aMeOrn", - "IUPAC": "(2R)-2,5-diamino-2-methylpentanoic acid", + "PQ_SYMBOL": "Phe_4F", + "FULL_NAME": "4-Fluoro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 146.19000000000003, - "LOGP": -0.4727000000000004, - "TPSA": 89.34, - "POPULARITY": 11, + "ANALOG": "Phe", + "MOL_WT": 183.182, + "LOGP": 0.7801, + "TPSA": 63.32000000000001, + "POPULARITY": 38.1, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCCN)C(=O)O", - "INCHIKEY": "LNDPCYHWPSQBCA-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "XWHHYOYVRVGJJY-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NPh-G", - "FULL_NAME": "N-Phenylglycine", - "IUPAC_CONDENSED": "N-Ph-Gly", - "IUPAC": "2-(phenylamino)acetic acid", + "PQ_SYMBOL": "Phe_4For", + "FULL_NAME": "4-formyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-For)", + "IUPAC": "(2S)-2-amino-3-(4-(formyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 151.165, - "LOGP": 1.1830999999999998, - "TPSA": 49.33, - "POPULARITY": 22.2, + "ANALOG": "Phe", + "MOL_WT": 193.20199999999997, + "LOGP": 0.45349999999999996, + "TPSA": 80.39, + "POPULARITY": 9.1, "PROTECTED": "TRUE", - "SMILES": "N(c1(ccccc1))CC(=O)O", - "INCHIKEY": "NPKSPKHJBVJUKB-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C=O)cc1))C(=O)O", + "INCHIKEY": "KXISAPBCOZRTDN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Ser_Bn", - "FULL_NAME": "O-Benzyl-D-serine", - "IUPAC_CONDENSED": "D-Ser(Bn)", - "IUPAC": "(2R)-2-amino-3-benzyloxypropanoic acid", + "PQ_SYMBOL": "Phe_4H2NBu", + "FULL_NAME": "(S)-2-amino-3-(4-(cyclopropanecarboxamido)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-H2NBu)", + "IUPAC": "(2S)-2-amino-3-(4-cyclopropylcarbonylaminophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 195.218, - "LOGP": 0.6151, - "TPSA": 72.55, - "POPULARITY": 17.1, + "ANALOG": "Phe", + "MOL_WT": 248.28199999999993, + "LOGP": 0.9894999999999996, + "TPSA": 92.42, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](COCc1(ccccc1))C(=O)O", - "INCHIKEY": "IDGQXGPQOGUGIX-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=O)C2(CC2)))C(=O)O", + "INCHIKEY": "ANRRDOHWPYVPFU-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Pro_55diMe", - "FULL_NAME": "5,5-Dimethyl-l-proline", - "IUPAC_CONDENSED": "Pro(5,5-diMe)", - "IUPAC": "(2S)-5,5-dimethylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_4I", + "FULL_NAME": "4-Iodo-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-I)", + "IUPAC": "(2S)-2-amino-3-(4-iodophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.6015999999999997, - "TPSA": 49.33, - "POPULARITY": 7.5, + "ANALOG": "Phe", + "MOL_WT": 291.088, + "LOGP": 1.2456, + "TPSA": 63.32000000000001, + "POPULARITY": 38.1, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CCC1(C)C)C(=O)O", - "INCHIKEY": "DEMIRSVUSWJCFT-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(I)cc1))C(=O)O", + "INCHIKEY": "PZNQZSRPDOEBMS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Nva_vinyl", - "FULL_NAME": "(2R)-2-amino-6-Heptenoic acid", - "IUPAC_CONDENSED": "D-Nva(vinyl)", - "IUPAC": "(2R)-2-aminohept-6-enoic acid", + "PQ_SYMBOL": "Phe_4Me", + "FULL_NAME": "4-Methyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-Me)", + "IUPAC": "(2S)-2-amino-3-(4-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.7545999999999999, + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 0.9494199999999999, "TPSA": 63.32000000000001, - "POPULARITY": 11.6, + "POPULARITY": 30.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCC=C)C(=O)O", - "INCHIKEY": "OOOVDVSHGOKTNT-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)cc1))C(=O)O", + "INCHIKEY": "DQLHSFUMICQIMB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Nle_vinyl", - "FULL_NAME": "(S)-2-aminooct-7-enoic acid", - "IUPAC_CONDENSED": "Nle(vinyl)", - "IUPAC": "(2S)-2-aminooct-7-enoic acid", + "PQ_SYMBOL": "Phe_4MeNH2", + "FULL_NAME": "4-(Aminomethyl)-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-MeNH2)", + "IUPAC": "(2S)-2-amino-3-(4-(aminomethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 157.213, - "LOGP": 1.1446999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 15.1, + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.09970000000000018, + "TPSA": 89.34, + "POPULARITY": 14.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCC=C)C(=O)O", - "INCHIKEY": "VXVRWMRIUKRFMP-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CN))C(=O)O", + "INCHIKEY": "GNVNKFUEUXUWDV-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Nle_allyl", - "FULL_NAME": "(R)-2-aminonon-8-enoic acid", - "IUPAC_CONDENSED": "D-Nle(allyl)", - "IUPAC": "(2R)-2-aminonon-8-enoic acid", + "PQ_SYMBOL": "Phe_4MeOH", + "FULL_NAME": "4-(hydroxymethyl)-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-MeOH)", + "IUPAC": "(2S)-2-amino-3-(4-(hydroxymethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.5348, - "TPSA": 63.32000000000001, - "POPULARITY": 14.6, + "ANALOG": "Phe", + "MOL_WT": 195.21799999999996, + "LOGP": 0.13329999999999997, + "TPSA": 83.55, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCCC=C)C(=O)O", - "INCHIKEY": "LKMSSWRWDBZUFC-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CO))C(=O)O", + "INCHIKEY": "OXNUZCWFCJRJSU-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Nle_but3enyl", - "FULL_NAME": "(2S)-2-Amino-9-decenoic acid", - "IUPAC_CONDENSED": "Nle(but-3-enyl)", - "IUPAC": "(2S)-2-aminodec-9-enoic acid", + "PQ_SYMBOL": "Phe_4N3", + "FULL_NAME": "4-Azido-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-N3)", + "IUPAC": "(2S)-2-amino-3-(4-azidophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 185.267, - "LOGP": 1.9248999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 11.5, + "ANALOG": "Phe", + "MOL_WT": 206.20499999999996, + "LOGP": 1.41428, + "TPSA": 105.57000000000001, + "POPULARITY": 12.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCCC=C)C(=O)O", - "INCHIKEY": "XDHWDJVNBSJHRY-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)[N-][N+]#N))C(=O)O", + "INCHIKEY": "NEMHIKRLROONTL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Nle_Bu", - "FULL_NAME": "(S)-2-Aminodecanoic acid", - "IUPAC_CONDENSED": "Nle(Bu)", - "IUPAC": "(2S)-2-aminodecanoic acid", + "PQ_SYMBOL": "Phe_4NEt2", + "FULL_NAME": "H-L-Phe(4-NEt2)-OH", + "IUPAC_CONDENSED": "Phe(4-NEt2)", + "IUPAC": "(2S)-2-amino-3-[4-(diethylamino)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 187.28300000000002, - "LOGP": 2.1489, - "TPSA": 63.32000000000001, - "POPULARITY": 19.3, + "ANALOG": "Phe", + "MOL_WT": 236.3149999999999, + "LOGP": 1.4871999999999999, + "TPSA": 66.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCCCC)C(=O)O", - "INCHIKEY": "JINGUCXQUOKWKH-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)N(CC)CC))C(=O)O", + "INCHIKEY": "HMBDYJBUJGEPQD-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Phe_bRMe", - "FULL_NAME": "(2S,3R)-2-amino-3-phenylbutanoic acid", - "IUPAC_CONDENSED": "Phe(bR-Me)", - "IUPAC": "(2S,3R)-2-amino-3-phenylbutanoic acid", + "PQ_SYMBOL": "Phe_4NH2", + "FULL_NAME": "4-Amino-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-NH2)", + "IUPAC": "(2S)-2-amino-3-(4-aminophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 1.202, - "TPSA": 63.32000000000001, - "POPULARITY": 16.4, + "MOL_WT": 180.207, + "LOGP": 0.22319999999999962, + "TPSA": 89.34, + "POPULARITY": 36.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](C)c1(ccccc1))C(=O)O", - "INCHIKEY": "IRZQDMYEJPNDEN-APPZFPTMSA-N" + "SMILES": "N[C@@H](Cc1(ccc(N)cc1))C(=O)O", + "INCHIKEY": "CMUHFUGDYMFHEI-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Thz", - "FULL_NAME": "(S)-Thiazolidine-4-carboxylic acid", - "IUPAC_CONDENSED": "D-Thz", - "IUPAC": "(4S)-thiazolidine-4-carboxylic acid", + "PQ_SYMBOL": "Phe_4NHAc", + "FULL_NAME": "4-acetamido-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-NHAc)", + "IUPAC": "(2S)-2-amino-3-(4-methylcarbonylaminophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 133.172, - "LOGP": -0.2665, - "TPSA": 49.33, - "POPULARITY": 23.2, + "ANALOG": "Phe", + "MOL_WT": 222.24399999999994, + "LOGP": 0.5993999999999997, + "TPSA": 92.42, + "POPULARITY": 16.7, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CSC1)C(=O)O", - "INCHIKEY": "DZLNHFMRPBPULJ-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=O)C))C(=O)O", + "INCHIKEY": "YAYQQGFBTYYMMH-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "hCit", - "FULL_NAME": "L-Homocitrulline", - "IUPAC_CONDENSED": "hCit", - "IUPAC": "(2S)-2-amino-6-(carbamoylamino)hexanoic acid", + "PQ_SYMBOL": "Phe_4NHMes", + "FULL_NAME": "(2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-NHMes)", + "IUPAC": "(2S)-2-amino-3-(4-methylsulfonylaminophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 189.215, - "LOGP": -0.7630999999999994, - "TPSA": 118.44000000000001, - "POPULARITY": 16.6, + "ANALOG": "Phe", + "MOL_WT": 258.2989999999999, + "LOGP": 0.012499999999999678, + "TPSA": 109.49, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)N)C(=O)O", - "INCHIKEY": "XIGSAGMEBXLVJJ-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)NS(=O)(=O)C))C(=O)O", + "INCHIKEY": "JCDAIQZEQLVVRT-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "aMeGly_allyl", - "FULL_NAME": "(S)-2-Amino-2-methylpent-4-enoic acid", - "IUPAC_CONDENSED": "aMeGly(allyl)", - "IUPAC": "(2S)-2-amino-2-methylpent-4-enoic acid", + "PQ_SYMBOL": "Phe_4NMe2", + "FULL_NAME": "(S)-2-amino-3-(4-(dimethylamino)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-NMe2)", + "IUPAC": "(2S)-2-amino-3-(4-(dimethylamino)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 129.159, - "LOGP": 0.3645, - "TPSA": 63.32000000000001, - "POPULARITY": 11, + "ANALOG": "Phe", + "MOL_WT": 208.26099999999994, + "LOGP": 0.7070000000000001, + "TPSA": 66.56, + "POPULARITY": 11.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CC=C)C(=O)O", - "INCHIKEY": "QMBTZYHBJFPEJB-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)N(C)C))C(=O)O", + "INCHIKEY": "USEYFCOAPFGKLX-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Asp_OMe", - "FULL_NAME": "4-Methyl hydrogen L-aspartate", - "IUPAC_CONDENSED": "Asp(OMe)", - "IUPAC": "(2S)-2-amino-3-(methoxycarbonyl)propanoic acid", + "PQ_SYMBOL": "Phe_4NNPh", + "FULL_NAME": "(2S)-2-amino-3-[4-(2-phenyldiazen-1-yl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-N=NPh)", + "IUPAC": "(2S)-2-amino-3-(4-phenyldiazenylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 147.13, - "LOGP": -1.0386000000000002, - "TPSA": 89.62000000000002, - "POPULARITY": 21.6, + "ANALOG": "Phe", + "MOL_WT": 269.30400000000003, + "LOGP": 3.056400000000001, + "TPSA": 88.04, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)OC)C(=O)O", - "INCHIKEY": "SBRYFUVVWOMLLP-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)O", + "INCHIKEY": "FIJMKZXEEUMYAE-YWMAMYRUSA-N" }, { - "PQ_SYMBOL": "D-Ala_tBu", - "FULL_NAME": "(R)-2-Amino-4,4-dimethylpentanoic acid", - "IUPAC_CONDENSED": "D-Ala(tBu)", - "IUPAC": "(2R)-2-amino-4,4-dimethylpentanoic acid", + "PQ_SYMBOL": "Phe_4NO2", + "FULL_NAME": "4-Nitro-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-NO2)", + "IUPAC": "(2S)-2-amino-3-(4-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 17.1, + "ANALOG": "Phe", + "MOL_WT": 210.18899999999994, + "LOGP": 0.5492000000000001, + "TPSA": 106.46, + "POPULARITY": 21.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(C)(C)C)C(=O)O", - "INCHIKEY": "LPBSHGLDBQBSPI-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "GTVVZTAFGPQSPC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Cys_O3H", - "FULL_NAME": "D-Cysteic acid", - "IUPAC_CONDENSED": "D-Cys(O3H)", - "IUPAC": "(2S)-2-amino-3-sulfopropanoic acid", + "PQ_SYMBOL": "Phe_4OAc", + "FULL_NAME": "(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Phe(4-O-Ac)", + "IUPAC": "(2S)-3-(4-acetyloxyphenyl)-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 169.158, - "LOGP": -1.7138999999999998, - "TPSA": 117.69000000000001, - "POPULARITY": 12, + "ANALOG": "Tyr", + "MOL_WT": 223.228, + "LOGP": 0.5663, + "TPSA": 89.62, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CS(=O)(=O)O)C(=O)O", - "INCHIKEY": "XVOYSCVBGLVSOL-UWTATZPHSA-N" + "SMILES": "CC(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1", + "INCHIKEY": "QBFQXAKABOKEHT-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Nva_Ph", - "FULL_NAME": "(R)-2-Amino-5-phenylpentanoic acid", - "IUPAC_CONDENSED": "D-Nva(Ph)", - "IUPAC": "(2R)-2-amino-5-phenylpentanoic acid", + "PQ_SYMBOL": "Phe_4OBn", + "FULL_NAME": "O-Benzyl-L-Tyrosine", + "IUPAC_CONDENSED": "Tyr(Bn)", + "IUPAC": "(2S)-2-amino-3-(4-benzyloxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 193.24599999999998, - "LOGP": 1.4212, - "TPSA": 63.32000000000001, - "POPULARITY": 12.9, + "ANALOG": "Tyr", + "MOL_WT": 271.316, + "LOGP": 2.22, + "TPSA": 72.55, + "POPULARITY": 26.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCc1(ccccc1))C(=O)O", - "INCHIKEY": "XOQZTHUXZWQXOK-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc2(ccc(OCc1(ccccc1))cc2))C(=O)O", + "INCHIKEY": "KAFHLONDOVSENM-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "aHyp_Bn", - "FULL_NAME": "(4S)-4-(Benzyloxy)-L-proline", - "IUPAC_CONDENSED": "aHyp(Bn)", - "IUPAC": "(2S,4S)-4-benzyloxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_4OCF3", + "FULL_NAME": "(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal", + "IUPAC_CONDENSED": "Tyr(CF3)", + "IUPAC": "(2S)-2-amino-3-(4-((trifluoromethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 221.256, - "LOGP": 1.0182999999999998, - "TPSA": 58.56, - "POPULARITY": 9.3, + "ANALOG": "Tyr", + "MOL_WT": 249.18799999999996, + "LOGP": 1.5396000000000003, + "TPSA": 72.55, + "POPULARITY": 10.4, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](C[C@H](OCc1(ccccc1))C2)C(=O)O", - "INCHIKEY": "RJFJRYVMVNICCP-QWRGUYRKSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC(F)(F)F)cc1))C(=O)O", + "INCHIKEY": "YZXUCQCJZKJMIR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Gly_cPent", - "FULL_NAME": "(R)-2-Amino-2-cyclopentylacetic acid", - "IUPAC_CONDENSED": "D-Gly(cPent)", - "IUPAC": "(2R)-2-amino-2-cyclopentylacetic acid", + "PQ_SYMBOL": "Phe_4OCHF2", + "FULL_NAME": "O4-(difluoromethyl)-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(CHF2)", + "IUPAC": "(2S)-2-amino-3-(4-((difluoromethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 17.7, + "ANALOG": "Tyr", + "MOL_WT": 231.19799999999995, + "LOGP": 1.2424000000000002, + "TPSA": 72.55, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C1(CCCC1))C(=O)O", - "INCHIKEY": "XBPKRVHTESHFAA-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC(F)F)cc1))C(=O)O", + "INCHIKEY": "ITFQXKAULLPDSW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ala_CHF2", - "FULL_NAME": "(2S)-2-amino-4,4-difluorobutanoic acid", - "IUPAC_CONDENSED": "Ala(CHF2)", - "IUPAC": "(2S)-2-amino-4,4-difluorobutanoic acid", + "PQ_SYMBOL": "Phe_4OPh", + "FULL_NAME": "(S)-2-amino-3-(4-phenoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(Ph)", + "IUPAC": "(2S)-2-amino-3-(4-phenoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 139.101, - "LOGP": 0.0534999999999996, - "TPSA": 63.32000000000001, - "POPULARITY": 18.4, + "ANALOG": "Tyr", + "MOL_WT": 257.289, + "LOGP": 2.4333, + "TPSA": 72.55, + "POPULARITY": 11.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(F)F)C(=O)O", - "INCHIKEY": "VIUCNIMDPZQXAD-REOHCLBHSA-N" + "SMILES": "N[C@@H](Cc2(ccc(Oc1(ccccc1))cc2))C(=O)O", + "INCHIKEY": "DRDNRDDAAFSVNM-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Nallyl-A", - "FULL_NAME": "N-(2-propenyl)alanine", - "IUPAC_CONDENSED": "allyl-Ala", - "IUPAC": "(2S)-2-((prop-2-en-1-yl)amino)propanoic acid", + "PQ_SYMBOL": "Phe_4OPr", + "FULL_NAME": "O-Propyl-L-tyrosine", + "IUPAC_CONDENSED": "Phe(4-OPr)", + "IUPAC": "(2S)-2-amino-3-(4-propoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 129.159, - "LOGP": 0.2350999999999998, - "TPSA": 49.33, - "POPULARITY": 16.5, + "ANALOG": "Tyr", + "MOL_WT": 223.27199999999996, + "LOGP": 1.4298000000000002, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(CC=C)[C@@H](C)C(=O)O", - "INCHIKEY": "ASVUOKGTAIPUBY-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OCCC)cc1))C(=O)O", + "INCHIKEY": "WIDNDXOANCQXPD-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Nva_CF3", - "FULL_NAME": "(S)-2-Amino-6,6,6-trifluorohexanoic acid", - "IUPAC_CONDENSED": "Nva(CF3)", - "IUPAC": "(2S)-2-amino-6,6,6-trifluorohexanoic acid", + "PQ_SYMBOL": "Phe_4Oallyl", + "FULL_NAME": "(S)-3-(4-(allyloxy)phenyl)-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Tyr(allyl)", + "IUPAC": "(2S)-2-amino-3-(4-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 185.145, - "LOGP": 1.1309, - "TPSA": 63.32000000000001, - "POPULARITY": 8.4, + "ANALOG": "Tyr", + "MOL_WT": 221.25599999999997, + "LOGP": 1.2058000000000002, + "TPSA": 72.55, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCC(F)(F)F)C(=O)O", - "INCHIKEY": "RUEWGWBXZIDRJY-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OCC=C)cc1))C(=O)O", + "INCHIKEY": "PHUOJEKTSKQBNT-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Cys_SO3H", - "FULL_NAME": "S-Sulfocysteine", - "IUPAC_CONDENSED": "Cys(SO3H)", - "IUPAC": "(2R)-2-amino-3-(sulfosulfanyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ododecyl", + "FULL_NAME": "(2S)-2-amino-3-(4-dodecoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ododecyl)", + "IUPAC": "(2S)-2-amino-3-(4-dodecoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 201.225, - "LOGP": -1.0656999999999999, - "TPSA": 117.69000000000001, - "POPULARITY": 20.2, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](CSS(=O)(=O)O)C(=O)O", - "INCHIKEY": "NOKPBJYHPHHWAN-REOHCLBHSA-N" + "ANALOG": "Tyr", + "MOL_WT": 349.515, + "LOGP": 4.940700000000005, + "TPSA": 72.55, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(OCCCCCCCCCCCC)cc1))C(=O)O", + "INCHIKEY": "LCHWMHOJXSBXRG-FQEVSTJZSA-N" }, { - "PQ_SYMBOL": "NMe-Cha", - "FULL_NAME": "(S)-3-Cyclohexyl-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-Cha", - "IUPAC": "(2S)-3-cyclohexyl-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_4Oprop2ynyl", + "FULL_NAME": "O-propargyl-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(prop-2-ynyl)", + "IUPAC": "(2S)-2-amino-3-(4-((prop-2-yn-1-yl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 185.267, - "LOGP": 1.6294, - "TPSA": 49.33, - "POPULARITY": 24.5, + "ANALOG": "Tyr", + "MOL_WT": 219.23999999999998, + "LOGP": 0.653, + "TPSA": 72.55, + "POPULARITY": 7.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CC1(CCCCC1))C(=O)O", - "INCHIKEY": "GBMDYACPQYNUGA-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(OCC#C)cc1))C(=O)O", + "INCHIKEY": "JSXMFBNJRFXRCX-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Phe_3Ph", - "FULL_NAME": "(S)-2-Amino-3-biphenyl-3-yl-propionic acid", - "IUPAC_CONDENSED": "Phe(3-Ph)", - "IUPAC": "(2S)-2-amino-3-(3-phenylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4PO3H2", + "FULL_NAME": "(2S)-2-amino-3-(4-phosphonophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-PO3H2)", + "IUPAC": "(2S)-2-amino-3-(4-(dihydroxyphosphoryl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 241.29, - "LOGP": 2.308, - "TPSA": 63.32000000000001, - "POPULARITY": 12.7, + "MOL_WT": 245.17099999999996, + "LOGP": -0.5560000000000003, + "TPSA": 120.85000000000001, + "POPULARITY": 11.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)c2(ccccc2)))C(=O)O", - "INCHIKEY": "XXPHIHDDXCFWMS-AWEZNQCLSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)P(=O)(O)O))C(=O)O", + "INCHIKEY": "DGIHNAYKZDFPPV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_26diMe", - "FULL_NAME": "(2S)-2-amino-3-(2,6-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,6-diMe)", - "IUPAC": "(2S)-2-amino-3-(2,6-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4POOMe2", + "FULL_NAME": "(S)-2-amino-3-(4-((dimethoxyphosphoryl)oxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-PO(OMe)2)", + "IUPAC": "(2S)-2-amino-3-(4-((dimethoxyphosphoryl)oxy)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 289.224, + "LOGP": 1.4207, + "TPSA": 108.08, + "POPULARITY": 7.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(OP(=O)(OC)OC)cc1))C(=O)O", + "INCHIKEY": "HESLJQBDDBJJQQ-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Phe_4PhEt", + "FULL_NAME": "4-(2-Phenylethynyl)-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-PhEt)", + "IUPAC": "(2S)-2-amino-3-[4-(2-phenylethynyl)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.2578400000000003, + "MOL_WT": 265.312, + "LOGP": 2.0408, "TPSA": 63.32000000000001, - "POPULARITY": 17, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)cccc1C))C(=O)O", - "INCHIKEY": "VEQOZHOWFAVBOO-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc2(ccc(C#Cc1(ccccc1))cc2))C(=O)O", + "INCHIKEY": "KJTJIPHLAUVCGH-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "NMe-D-Phg", - "FULL_NAME": "(R)-2-(Methylamino)-2-phenylacetic acid", - "IUPAC_CONDENSED": "Me-D-Phg", - "IUPAC": "(2R)-2-(methylamino)-2-phenylacetic acid", + "PQ_SYMBOL": "Phe_4Ph_23diMe", + "FULL_NAME": "Phe(4-Ph(2,3-diMe))", + "IUPAC_CONDENSED": "Phe(4-Ph(2,3-diMe))", + "IUPAC": "(2S)-2-amino-3-(4-(2,3-dimethylphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 165.19199999999995, - "LOGP": 1.0317, - "TPSA": 49.33, - "POPULARITY": 18.5, + "ANALOG": "Phe", + "MOL_WT": 269.34399999999994, + "LOGP": 2.9248400000000014, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](c1(ccccc1))C(=O)O", - "INCHIKEY": "HGIPIEYZJPULIQ-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(C)c2C)))C(=O)O", + "INCHIKEY": "ADXOFYJIOBURDE-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "NcPent-G", - "FULL_NAME": "2-(Cyclopentylamino)acetic acid", - "IUPAC_CONDENSED": "N-cPent-Gly", - "IUPAC": "2-(cyclopentylamino)acetic acid", + "PQ_SYMBOL": "Phe_4Ph_24diCl", + "FULL_NAME": "Phe(4-Ph(2,4-diCl))", + "IUPAC_CONDENSED": "Phe(4-Ph(2,4-diCl))", + "IUPAC": "(2S)-2-amino-3-(4-(2,4-dichlorophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 143.186, - "LOGP": 0.6032, - "TPSA": 49.33, - "POPULARITY": 15.8, + "ANALOG": "Phe", + "MOL_WT": 310.18000000000006, + "LOGP": 3.6148000000000016, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C1(CCCC1))CC(=O)O", - "INCHIKEY": "LRHRHAWNXCGABU-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(Cl)cc2Cl)))C(=O)O", + "INCHIKEY": "LCYHIMNCMRBRRY-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-Phe_bRMe", - "FULL_NAME": "(betaR)-beta-Methyl-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(bR-Me)", - "IUPAC": "(2R,3R)-2-amino-3-phenylbutanoic acid", + "PQ_SYMBOL": "Phe_4Ph_24diMe", + "FULL_NAME": "Phe(4-Ph(2,4-diMe))", + "IUPAC_CONDENSED": "Phe(4-Ph(2,4-diMe))", + "IUPAC": "(2S)-2-amino-3-(4-(2,4-dimethylphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 1.202, + "MOL_WT": 269.34399999999994, + "LOGP": 2.9248400000000014, "TPSA": 63.32000000000001, - "POPULARITY": 15.2, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H]([C@H](C)c1(ccccc1))C(=O)O", - "INCHIKEY": "IRZQDMYEJPNDEN-VXNVDRBHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(C)cc2C)))C(=O)O", + "INCHIKEY": "VHPMQVVGHKFYHV-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "NMe-Phg", - "FULL_NAME": "(S)-2-(Methylamino)-2-phenylacetic acid", - "IUPAC_CONDENSED": "Me-Phg", - "IUPAC": "(2S)-2-(methylamino)-2-phenylacetic acid", + "PQ_SYMBOL": "Phe_4Ph_24diOMe", + "FULL_NAME": "Phe(4-Ph(2,4-diOMe))", + "IUPAC_CONDENSED": "Phe(4-Ph(2,4-diOMe))", + "IUPAC": "(2S)-2-amino-3-(4-(2,4-dimethoxyphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 165.19199999999995, - "LOGP": 1.0317, - "TPSA": 49.33, - "POPULARITY": 20.6, + "ANALOG": "Phe", + "MOL_WT": 301.342, + "LOGP": 2.3251999999999997, + "TPSA": 81.78, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](c1(ccccc1))C(=O)O", - "INCHIKEY": "HGIPIEYZJPULIQ-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(OC)cc2OC)))C(=O)O", + "INCHIKEY": "BPPCCWZGXRZIST-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Tyr_35diNO2", - "FULL_NAME": "3,5-Dinitro-L-tyrosine", - "IUPAC_CONDENSED": "Tyr(3,5-diNO2)", - "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_25diOMe", + "FULL_NAME": "Phe(4-Ph(2,5-diOMe))", + "IUPAC_CONDENSED": "Phe(4-Ph(2,5-diOMe))", + "IUPAC": "(2S)-2-amino-3-(4-(2,5-dimethoxyphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 271.18499999999995, - "LOGP": 0.1630000000000001, - "TPSA": 169.82999999999998, - "POPULARITY": 9.1, + "ANALOG": "Phe", + "MOL_WT": 301.342, + "LOGP": 2.3252, + "TPSA": 81.78, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "SAZOSDSFLRXREA-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cc(OC)ccc2OC)))C(=O)O", + "INCHIKEY": "JFQZVQFHAWLKSC-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Phe_bROH", - "FULL_NAME": "L-threo-3-Phenylserine", - "IUPAC_CONDENSED": "Phe(bR-OH)", - "IUPAC": "(2S,3R)-2-amino-3-hydroxy-3-phenylpropanoic acid", + "PQ_SYMBOL": "Phe_4Ph_26diMe", + "FULL_NAME": "(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(2,6-diMe))", + "IUPAC": "(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 181.19099999999997, - "LOGP": 0.13190000000000007, - "TPSA": 83.55, - "POPULARITY": 17.4, + "MOL_WT": 269.34399999999994, + "LOGP": 2.9248400000000014, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](O)c1(ccccc1))C(=O)O", - "INCHIKEY": "VHVGNTVUSQUXPS-JGVFFNPUSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(c(C)cccc2C)))C(=O)O", + "INCHIKEY": "PUXKQXYPXXGKGU-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "2Nal_3SMe", - "FULL_NAME": "(2S,3S)-2-Amino-3-(2-naphthyl)butyric acid", - "IUPAC_CONDENSED": "2Nal(3S-Me)", - "IUPAC": "(2S,3S)-2-amino-3-(naphthalen-2-yl)butanoic acid", + "PQ_SYMBOL": "Phe_4Ph_26diOMe", + "FULL_NAME": "4-(2,6-Dimethoxyphenyl)-l-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-Ph(2,6-diOMe))", + "IUPAC": "(2S)-2-amino-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 229.279, - "LOGP": 2.3552, - "TPSA": 63.32000000000001, - "POPULARITY": 8.8, + "MOL_WT": 301.342, + "LOGP": 2.3252, + "TPSA": 81.78, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](C)c2(ccc1(ccccc1c2)))C(=O)O", - "INCHIKEY": "LULOASYNEZFLJY-ZANVPECISA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(c(OC)cccc2OC)))C(=O)O", + "INCHIKEY": "JFZRFLNIXSWGJP-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "D-Phe_4Et", - "FULL_NAME": "(R)-2-amino-3-(4-ethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(4-Et)", - "IUPAC": "(2R)-2-amino-3-(4-ethylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_2CF3", + "FULL_NAME": "(2S)-2-amino-3-[2'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(2-CF3))", + "IUPAC": "(2S)-2-amino-3-(4-(2-(trifluoromethyl)phenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.2034000000000002, + "MOL_WT": 309.28700000000003, + "LOGP": 3.3268000000000013, "TPSA": 63.32000000000001, - "POPULARITY": 9.5, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)CC))C(=O)O", - "INCHIKEY": "AWKDBHFQJATNBQ-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2C(F)(F)F)))C(=O)O", + "INCHIKEY": "LGRCMGCAYUALHZ-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Asu", - "FULL_NAME": "(S)-2-Aminooctanedioic acid", - "IUPAC_CONDENSED": "Asu", - "IUPAC": "(2S)-2-aminooctanedioic acid", + "PQ_SYMBOL": "Phe_4Ph_2CO2H", + "FULL_NAME": "(S)-4'-(2-amino-2-carboxyethyl)-[1,1'-biphenyl]-2-carboxylic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(2-CO2H))", + "IUPAC": "2-(4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl)benzoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 189.211, - "LOGP": 0.43339999999999945, + "ANALOG": "Phe", + "MOL_WT": 285.299, + "LOGP": 2.0062, "TPSA": 100.62000000000002, - "POPULARITY": 21.3, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCC(=O)O)C(=O)O", - "INCHIKEY": "YOFPFYYTUIARDI-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2C(=O)O)))C(=O)O", + "INCHIKEY": "PBGUUDQWSBFDJM-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-aMeAze", - "FULL_NAME": "(2R)-2-methylazetidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-aMeAze", - "IUPAC": "(2R)-2-methylazetidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_2Cl", + "FULL_NAME": "(S)-2-amino-3-(2'-chloro-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(2-Cl))", + "IUPAC": "(2S)-2-amino-3-(4-(2-chlorophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 115.13199999999999, - "LOGP": -0.17700000000000032, - "TPSA": 49.33, - "POPULARITY": 9.6, + "ANALOG": "Phe", + "MOL_WT": 275.735, + "LOGP": 2.961400000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N1[C@](C)(CC1)C(=O)O", - "INCHIKEY": "ADTSDDJGGMQTIE-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2Cl)))C(=O)O", + "INCHIKEY": "UHZXKTIUPOTGKP-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "NMe-Tyr_Me", - "FULL_NAME": "N,O-Dimethyltyrosine", - "IUPAC_CONDENSED": "Me-Tyr(Me)", - "IUPAC": "(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_2Cl_4CF3", + "FULL_NAME": "Phe(4-Ph(2-Cl,4-CF3))", + "IUPAC_CONDENSED": "Phe(4-Ph(2-Cl,4-CF3))", + "IUPAC": "(2S)-2-amino-3-(4-(2-chloro-4-(trifluoromethyl)phenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9102999999999997, - "TPSA": 58.56, - "POPULARITY": 17, + "ANALOG": "Phe", + "MOL_WT": 343.732, + "LOGP": 3.9802000000000017, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(ccc(OC)cc1))C(=O)O", - "INCHIKEY": "QESMMBKGCOSBNL-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2Cl)C(F)(F)F)))C(=O)O", + "INCHIKEY": "SICSZNQDQUEEEY-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Lys_Me", - "FULL_NAME": "N(6)-Methyllysine", - "IUPAC_CONDENSED": "Lys(Me)", - "IUPAC": "(2S)-2-amino-6-(methylamino)hexanoic acid", + "PQ_SYMBOL": "Phe_4Ph_2Et_4OMe", + "FULL_NAME": "(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(2-Et,4-OMe))", + "IUPAC": "(2S)-2-amino-3-(4-(2-ethyl-4-methoxyphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.21200000000000047, - "TPSA": 75.35, - "POPULARITY": 44.5, + "ANALOG": "Phe", + "MOL_WT": 299.37, + "LOGP": 2.8790000000000004, + "TPSA": 72.55, + "POPULARITY": 15.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC)C(=O)O", - "INCHIKEY": "PQNASZJZHFPQLE-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(OC)cc2CC)))C(=O)O", + "INCHIKEY": "WLVXKTIBRNXBIF-KRWDZBQOSA-N" }, { - "PQ_SYMBOL": "Ala_benzothiazol2yl", - "FULL_NAME": "beta-(2-Benzothiazolyl)-L-alanine", - "IUPAC_CONDENSED": "Ala(benzothiazol-2-yl)", - "IUPAC": "(2S)-2-amino-3-(benzothiazol-2-yl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_2F", + "FULL_NAME": "(S)-2-amino-3-(2'-fluoro-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(2-F))", + "IUPAC": "(2S)-2-amino-3-(4-(2-fluorophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 222.26899999999998, - "LOGP": 1.2507000000000001, - "TPSA": 76.21, - "POPULARITY": 9.6, + "MOL_WT": 259.28, + "LOGP": 2.4471, + "TPSA": 63.32000000000001, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(nc1(ccccc1s2)))C(=O)O", - "INCHIKEY": "DNDVHMGBCGSRIY-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2F)))C(=O)O", + "INCHIKEY": "JSOJVEHPJNZBIZ-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "aMeTyr", - "FULL_NAME": "Metyrosine", - "IUPAC_CONDENSED": "aMeTyr", - "IUPAC": "(2S)-2-amino-2-((4-hydroxyphenyl)methyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_2Me", + "FULL_NAME": "(2S)-2-amino-3-[4-(2-methylphenyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(2-Me))", + "IUPAC": "(2S)-2-amino-3-(4-(2-methylphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.218, - "LOGP": 0.7366999999999999, - "TPSA": 83.55, - "POPULARITY": 16.2, + "ANALOG": "Phe", + "MOL_WT": 255.31699999999998, + "LOGP": 2.6164200000000006, + "TPSA": 63.32000000000001, + "POPULARITY": 14.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(Cc1(ccc(O)cc1))C(=O)O", - "INCHIKEY": "NHTGHBARYWONDQ-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2C)))C(=O)O", + "INCHIKEY": "UTGOGZMACBMWOF-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Gly_cPr", - "FULL_NAME": "L-Cyclopropylglycine", - "IUPAC_CONDENSED": "Gly(cPr)", - "IUPAC": "(2S)-2-amino-2-cyclopropylacetic acid", + "PQ_SYMBOL": "Phe_4Ph_2Me_4OMe", + "FULL_NAME": "(2S)-2-amino-3-[4-(4-methoxy-2-methylphenyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(2-Me,4-OMe))", + "IUPAC": "(2S)-2-amino-3-(4-(4-methoxy-2-methylphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 115.13199999999999, - "LOGP": -0.19170000000000004, - "TPSA": 63.32000000000001, - "POPULARITY": 14.4, + "ANALOG": "Phe", + "MOL_WT": 285.34299999999996, + "LOGP": 2.62502, + "TPSA": 72.55, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C1(CC1))C(=O)O", - "INCHIKEY": "BUSBCPMSNBMUMT-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(OC)cc2C)))C(=O)O", + "INCHIKEY": "JEDSIOLFVAZSFT-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "D-Trp_2Me", - "FULL_NAME": "2-Methyl-d-tryptophan", - "IUPAC_CONDENSED": "D-Trp(2-Me)", - "IUPAC": "(2R)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_2OEt", + "FULL_NAME": "Phe(4-Ph(2-OEt))", + "IUPAC_CONDENSED": "Phe(4-Ph(2-OEt))", + "IUPAC": "(2S)-2-amino-3-(4-(2-ethoxyphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.4307200000000002, - "TPSA": 79.11, - "POPULARITY": 13.2, + "ANALOG": "Phe", + "MOL_WT": 285.34299999999996, + "LOGP": 2.7067000000000005, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c(C)[nH]c2(ccccc12)))C(=O)O", - "INCHIKEY": "BXJSOEWOQDVGJW-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2OCC)))C(=O)O", + "INCHIKEY": "KNVXZNJLJRHLBO-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Tyr_3OMe", - "FULL_NAME": "3-Methoxy-L-tyrosine", - "IUPAC_CONDENSED": "Tyr(3-OMe)", - "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_2OMe", + "FULL_NAME": "L-2-Amino-3-(2'-methoxy-biphenyl-4-YL)-propionic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(2-OMe))", + "IUPAC": "(2S)-2-amino-3-[4-(2-methoxyphenyl)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 211.21699999999996, - "LOGP": 0.35519999999999974, - "TPSA": 92.78000000000002, - "POPULARITY": 18.3, + "ANALOG": "Phe", + "MOL_WT": 271.316, + "LOGP": 2.3166, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)c(OC)c1))C(=O)O", - "INCHIKEY": "PFDUUKDQEHURQC-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2OC)))C(=O)O", + "INCHIKEY": "BUKWKMVOQZRTSM-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Gly_cPent", - "FULL_NAME": "L-Cyclopentylglycine", - "IUPAC_CONDENSED": "Gly(cPent)", - "IUPAC": "(2S)-2-amino-2-cyclopentylacetic acid", + "PQ_SYMBOL": "Phe_4Ph_2OMe_4F", + "FULL_NAME": "Phe(4-Ph(2-OMe,4-F))", + "IUPAC_CONDENSED": "Phe(4-Ph(2-OMe,4-F))", + "IUPAC": "(2S)-2-amino-3-(4-(4-fluoro-2-methoxyphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 23.9, + "ANALOG": "Phe", + "MOL_WT": 289.306, + "LOGP": 2.4557, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C1(CCCC1))C(=O)O", - "INCHIKEY": "XBPKRVHTESHFAA-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(F)cc2OC)))C(=O)O", + "INCHIKEY": "FSPUNHRDCQKQPL-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "aMePhe_2F", - "FULL_NAME": "alpha-Methyl-L-2-fluorophenylalanine", - "IUPAC_CONDENSED": "aMePhe(2-F)", - "IUPAC": "(2S)-2-amino-2-((2-fluorophenyl)methyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_34diCl", + "FULL_NAME": "(S)-2-amino-3-(3',4'-dichloro-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(3,4-diCl))", + "IUPAC": "(2S)-2-amino-3-(4-(3,4-dichlorophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 197.20899999999995, - "LOGP": 1.1702, + "MOL_WT": 310.18, + "LOGP": 3.6148000000000025, "TPSA": 63.32000000000001, - "POPULARITY": 21.2, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(Cc1(ccccc1F))C(=O)O", - "INCHIKEY": "MXECDVKIKUSSNC-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(Cl)c(Cl)c2)))C(=O)O", + "INCHIKEY": "JNGFTZCQSHBMTQ-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "aMeTrp", - "FULL_NAME": "Alpha-Methyl-L-tryptophan", - "IUPAC_CONDENSED": "aMeTrp", - "IUPAC": "(2S)-2-amino-2-((1H-indol-3-yl)methyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_34diOMe", + "FULL_NAME": "(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(3,4-diOMe))", + "IUPAC": "(2S)-2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.5123999999999997, - "TPSA": 79.11, - "POPULARITY": 7.5, + "ANALOG": "Phe", + "MOL_WT": 301.342, + "LOGP": 2.3251999999999997, + "TPSA": 81.78, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(Cc1(c[nH]c2(ccccc12)))C(=O)O", - "INCHIKEY": "ZTTWHZHBPDYSQB-LBPRGKRZSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(OC)c(OC)c2)))C(=O)O", + "INCHIKEY": "YZFJIZKUJONJCA-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "hHis", - "FULL_NAME": "L-Homohistidine", - "IUPAC_CONDENSED": "hHis", - "IUPAC": "(2S)-2-amino-4-(1H-imidazol-5-yl)butanoic acid", + "PQ_SYMBOL": "Phe_4Ph_3CF3", + "FULL_NAME": "Phe(4-Ph(3-CF3))", + "IUPAC_CONDENSED": "Phe(4-Ph(3-CF3))", + "IUPAC": "(2S)-2-amino-3-(4-(3-(trifluoromethyl)phenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 169.184, - "LOGP": -0.24580000000000074, - "TPSA": 92, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](CCc1(cnc[nH]1))C(=O)O", - "INCHIKEY": "MSECZMWQBBVGEN-LURJTMIESA-N" - }, - { - "PQ_SYMBOL": "bAla_3RCH2OH", - "FULL_NAME": "D-beta-Homoserine", - "IUPAC_CONDENSED": "bAla(3R-CH2OH)", - "IUPAC": "(3S)-3-amino-4-hydroxybutanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ser", - "MOL_WT": 119.11999999999999, - "LOGP": -1.2192999999999998, - "TPSA": 83.55, - "POPULARITY": 14.7, + "ANALOG": "Phe", + "MOL_WT": 309.28700000000003, + "LOGP": 3.3268000000000013, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CO)CC(=O)O", - "INCHIKEY": "BUZICZZQJDLXJN-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(c2)C(F)(F)F)))C(=O)O", + "INCHIKEY": "DNMUPDIFFWKZFZ-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Ac5c_34dehydro", - "FULL_NAME": "1-Aminocyclopent-3-enecarboxylic acid", - "IUPAC_CONDENSED": "Ac5c(3,4-dehydro)", - "IUPAC": "1-aminocyclopent-3-ene-1-carboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_3CN", + "FULL_NAME": "(S)-2-amino-3-(3'-cyano-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(3-CN))", + "IUPAC": "(2S)-2-amino-3-(4-(3-(nitrilomethyl)phenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 127.14299999999999, - "LOGP": 0.1185, - "TPSA": 63.32000000000001, - "POPULARITY": 6.4, + "ANALOG": "Phe", + "MOL_WT": 266.29999999999995, + "LOGP": 2.17968, + "TPSA": 87.11, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "NC1(CC=CC1)C(=O)O", - "INCHIKEY": "URVAZCZXGWHWCH-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(C#N)c2)))C(=O)O", + "INCHIKEY": "LXWUNEPCKFFJBA-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "b2Ac5c", - "FULL_NAME": "1-(Aminomethyl)cyclopentanecarboxylic acid", - "IUPAC_CONDENSED": "b2Ac5c", - "IUPAC": "1-(aminomethyl)cyclopentanecarboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_3CO2H", + "FULL_NAME": "(S)-4'-(2-amino-2-carboxyethyl)-[1,1'-biphenyl]-3-carboxylic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(3-CO2H))", + "IUPAC": "3-(4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl)benzoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 143.186, - "LOGP": 0.5901000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 9.3, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 285.299, + "LOGP": 2.0062, + "TPSA": 100.62000000000002, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "NCC1(CCCC1)C(=O)O", - "INCHIKEY": "VZQSZPCSJJSCDJ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(c2)C(=O)O)))C(=O)O", + "INCHIKEY": "JQKOMNVRHCDMFH-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "3-thia-Ac5c", - "FULL_NAME": "3-Aminotetrahydrothiophene-3-carboxylic acid", - "IUPAC_CONDENSED": "3-thia-Ac5c", - "IUPAC": "3-aminothiolane-3-carboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_3Cl", + "FULL_NAME": "(S)-2-amino-3-(3'-chloro-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(3-Cl))", + "IUPAC": "(2S)-2-amino-3-(4-(3-chlorophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 147.199, - "LOGP": -0.0946000000000003, + "ANALOG": "Phe", + "MOL_WT": 275.735, + "LOGP": 2.961400000000001, "TPSA": 63.32000000000001, - "POPULARITY": 8.6, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "NC1(CCSC1)C(=O)O", - "INCHIKEY": "SAKWWHXZZFRWCN-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(Cl)c2)))C(=O)O", + "INCHIKEY": "TYODQDGKOZCVHK-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "3-oxa-Ac5c", - "FULL_NAME": "3-Aminotetrahydrofuran-3-carboxylic acid", - "IUPAC_CONDENSED": "3-oxa-Ac5c", - "IUPAC": "3-aminooxolane-3-carboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_3F", + "FULL_NAME": "(S)-2-amino-3-(3'-fluoro-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(3-F))", + "IUPAC": "(2S)-2-amino-3-(4-(3-fluorophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 131.131, - "LOGP": -0.8112000000000004, - "TPSA": 72.55, - "POPULARITY": 7.7, + "ANALOG": "Phe", + "MOL_WT": 259.28, + "LOGP": 2.4471, + "TPSA": 63.32000000000001, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "NC1(CCOC1)C(=O)O", - "INCHIKEY": "ATUWXXVBEAYCSQ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(F)c2)))C(=O)O", + "INCHIKEY": "FCQAZEOPLJJZBF-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "bAad_R", - "FULL_NAME": "beta-D-homoglutamic acid", - "IUPAC_CONDENSED": "bAad(R)", - "IUPAC": "(3R)-3-aminohexanedioic acid", + "PQ_SYMBOL": "Phe_4Ph_3Me", + "FULL_NAME": "4-(3-Methylphenyl)-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-Ph(3-Me))", + "IUPAC": "(2S)-2-amino-3-[4-(3-methylphenyl)phenyl]propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Glu", - "MOL_WT": 161.15699999999998, - "LOGP": -0.3468000000000003, - "TPSA": 100.62000000000002, - "POPULARITY": 6.6, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 255.31699999999998, + "LOGP": 2.6164200000000006, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC(=O)O)CC(=O)O", - "INCHIKEY": "XABCFXXGZPWJQP-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(C)c2)))C(=O)O", + "INCHIKEY": "KNGPCDWTKTUSBB-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "aMeAsn", - "FULL_NAME": "alpha-methyl-L-asparagine", - "IUPAC_CONDENSED": "aMeAsn", - "IUPAC": "(2S)-2-amino-2-(2-amino-2-oxoethyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_3NO2", + "FULL_NAME": "Phe(4-Ph(3-NO2))", + "IUPAC_CONDENSED": "Phe(4-Ph(3-NO2))", + "IUPAC": "(2S)-2-amino-3-(4-(3-nitrophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 146.14600000000002, - "LOGP": -1.336199999999999, - "TPSA": 106.41000000000001, - "POPULARITY": 10.7, + "ANALOG": "Phe", + "MOL_WT": 286.287, + "LOGP": 2.2161999999999997, + "TPSA": 106.46, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CC(=O)N)C(=O)O", - "INCHIKEY": "XGKIMQBEEPDCSR-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(c2)[N+](=O)[O-])))C(=O)O", + "INCHIKEY": "QNWLMHUGWVFACL-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-aMeAsn", - "FULL_NAME": "alpha-methyl-D-asparagine", - "IUPAC_CONDENSED": "D-aMeAsn", - "IUPAC": "(2R)-2-amino-2-(2-amino-2-oxoethyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_3OEt", + "FULL_NAME": "Phe(4-Ph(3-OEt))", + "IUPAC_CONDENSED": "Phe(4-Ph(3-OEt))", + "IUPAC": "(2S)-2-amino-3-(4-(3-ethoxyphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 146.14600000000002, - "LOGP": -1.336199999999999, - "TPSA": 106.41000000000001, - "POPULARITY": 10.5, + "ANALOG": "Phe", + "MOL_WT": 285.34299999999996, + "LOGP": 2.7067000000000005, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CC(=O)N)C(=O)O", - "INCHIKEY": "XGKIMQBEEPDCSR-RXMQYKEDSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(OCC)c2)))C(=O)O", + "INCHIKEY": "QYHYCLONDLGKBA-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "aMeGln", - "FULL_NAME": "alpha-methyl-L-glutamine", - "IUPAC_CONDENSED": "aMeGln", - "IUPAC": "(2S)-2-amino-4-carbamoyl-2-methylbutanoic acid", + "PQ_SYMBOL": "Phe_4Ph_3OMe", + "FULL_NAME": "(2S)-2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(3-OMe))", + "IUPAC": "(2S)-2-amino-3-(4-(3-methoxyphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 160.173, - "LOGP": -0.9460999999999993, - "TPSA": 106.41000000000001, - "POPULARITY": 24.1, + "ANALOG": "Phe", + "MOL_WT": 271.316, + "LOGP": 2.3166, + "TPSA": 72.55, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCC(=O)N)C(=O)O", - "INCHIKEY": "YLTNWAQTQJRBKR-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(OC)c2)))C(=O)O", + "INCHIKEY": "FREFJQVVDGOAQX-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "D-aMeGln", - "FULL_NAME": "alpha-methyl-D-glutamine", - "IUPAC_CONDENSED": "D-aMeGln", - "IUPAC": "(2R)-2-amino-4-carbamoyl-2-methylbutanoic acid", + "PQ_SYMBOL": "Phe_4Ph_4CF3", + "FULL_NAME": "(2S)-2-amino-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(4-CF3))", + "IUPAC": "(2S)-2-amino-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 160.173, - "LOGP": -0.9460999999999993, - "TPSA": 106.41000000000001, - "POPULARITY": 10.9, + "ANALOG": "Phe", + "MOL_WT": 309.28700000000003, + "LOGP": 3.3268000000000013, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCC(=O)N)C(=O)O", - "INCHIKEY": "YLTNWAQTQJRBKR-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)C(F)(F)F)))C(=O)O", + "INCHIKEY": "NENDMBAVBFAWHY-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "aMePhg", - "FULL_NAME": "alpha-methyl-L-Phenylglycine", - "IUPAC_CONDENSED": "aMePhg", - "IUPAC": "(2S)-2-amino-2-phenylpropanoic acid", + "PQ_SYMBOL": "Phe_4Ph_4Cl", + "FULL_NAME": "(S)-2-amino-3-(4'-chloro-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(4-Cl))", + "IUPAC": "(2S)-2-amino-3-(4-(4-chlorophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 165.19199999999995, - "LOGP": 0.9451, + "ANALOG": "Phe", + "MOL_WT": 275.735, + "LOGP": 2.961400000000001, "TPSA": 63.32000000000001, - "POPULARITY": 15.7, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(c1(ccccc1))C(=O)O", - "INCHIKEY": "HTCSFFGLRQDZDE-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(Cl)cc2)))C(=O)O", + "INCHIKEY": "YNAJOMWNXOKORZ-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-aMePhg", - "FULL_NAME": "alpha-methyl-D-Phenylglycine", - "IUPAC_CONDENSED": "D-aMePhg", - "IUPAC": "(2R)-2-amino-2-phenylpropanoic acid", + "PQ_SYMBOL": "Phe_4Ph_4Et", + "FULL_NAME": "(S)-2-amino-3-(4'-ethyl-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(4-Et))", + "IUPAC": "(2S)-2-amino-3-(4-(4-ethylphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 165.19199999999995, - "LOGP": 0.9451, + "ANALOG": "Phe", + "MOL_WT": 269.34399999999994, + "LOGP": 2.870400000000001, "TPSA": 63.32000000000001, - "POPULARITY": 11.6, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(c1(ccccc1))C(=O)O", - "INCHIKEY": "HTCSFFGLRQDZDE-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)CC)))C(=O)O", + "INCHIKEY": "NOUZOIQUNLAZBG-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "Phg_4OMe", - "FULL_NAME": "4-Methoxy-L-Phenylglycine", - "IUPAC_CONDENSED": "nTyr(Me)", - "IUPAC": "(2S)-2-amino-2-(4-methoxyphenyl)acetic acid", + "PQ_SYMBOL": "Phe_4Ph_4F", + "FULL_NAME": "4-(4-fluorophenyl)-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-Ph(4-F))", + "IUPAC": "(2S)-2-amino-3-(4-(4-fluorophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 181.19099999999997, - "LOGP": 0.7796000000000001, - "TPSA": 72.55, - "POPULARITY": 10.1, + "ANALOG": "Phe", + "MOL_WT": 259.28, + "LOGP": 2.4471, + "TPSA": 63.32000000000001, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(OC)cc1))C(=O)O", - "INCHIKEY": "GXUAKXUIILGDKW-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(F)cc2)))C(=O)O", + "INCHIKEY": "ZHWJVPSCAHSSBQ-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "b2Ac4c", - "FULL_NAME": "1-(Aminomethyl)cyclobutanecarboxylic acid", - "IUPAC_CONDENSED": "b2Ac4c", - "IUPAC": "1-(aminomethyl)cyclobutanecarboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_4Me", + "FULL_NAME": "4-(4-Methylphenyl)-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-Ph(4-Me))", + "IUPAC": "(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 129.159, - "LOGP": 0.20000000000000012, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 255.31699999999998, + "LOGP": 2.6164200000000006, "TPSA": 63.32000000000001, - "POPULARITY": 8.8, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NCC1(CCC1)C(=O)O", - "INCHIKEY": "BKYSXQMTMYOAGR-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(C)cc2)))C(=O)O", + "INCHIKEY": "QGHWUXHTBOODPJ-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Q0002", - "FULL_NAME": "L-Lys(AEEAc-AEEAc-L-γ-Glu-C18di acid)", - "IUPAC_CONDENSED": null, - "IUPAC": "17-(((2R)-5-((2-(2-(2-((2-(2-(2-(((5S)-5-amino-6-hydroxy-6-oxohexyl)amino)-2-oxoethoxy)ethoxy)ethyl)amino)-2-oxoethoxy)ethoxy)ethyl)amino)-1-hydroxy-1,5-dioxopentan-2-yl)carbamoyl)heptadecanoic acid", + "PQ_SYMBOL": "Phe_4Ph_4NHAc", + "FULL_NAME": "Phe(4-Ph(4-NHAc))", + "IUPAC_CONDENSED": "Phe(4-Ph(4-NHAc))", + "IUPAC": "(2S)-2-amino-3-(4-(4-methylcarbonylaminophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 862.0719999999994, - "LOGP": 2.6594000000000095, - "TPSA": 291.24, - "POPULARITY": 0.6, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O", - "INCHIKEY": "QDUKXQMKBZEBHC-SZAHLOSFSA-N" + "ANALOG": "Phe", + "MOL_WT": 298.342, + "LOGP": 2.2664, + "TPSA": 92.42, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "CC(=O)Nc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1", + "INCHIKEY": "YMFPRWQRWNRDHK-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "Oic_3axi_7axi", - "FULL_NAME": "(2S)-Octahydroindole-2-carboxylic acid", - "IUPAC_CONDENSED": "Oic(3axi,7axi)", - "IUPAC": "(8S)-7-azabicyclo[4.3.0]nonane-8-carboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_4NO2", + "FULL_NAME": "(S)-2-amino-3-(4'-nitro-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(4-NO2))", + "IUPAC": "(2S)-2-amino-3-(4-(4-nitrophenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 169.22400000000002, - "LOGP": 0.9917, - "TPSA": 49.33, - "POPULARITY": 7.6, - "PROTECTED": "FALSE", - "SMILES": "N2[C@@H](CC1(CCCCC12))C(=O)O", - "INCHIKEY": "CQYBNXGHMBNGCG-RRQHEKLDSA-N" + "ANALOG": "Phe", + "MOL_WT": 286.287, + "LOGP": 2.2161999999999997, + "TPSA": 106.46, + "POPULARITY": 3.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)[N+](=O)[O-])))C(=O)O", + "INCHIKEY": "YBTKBIVROPBGAT-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Phe_Bn", - "FULL_NAME": "4-Benzyl-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(Bn)", - "IUPAC": "(2S)-2-amino-3-(4-benzylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4Ph_4OEt", + "FULL_NAME": "Phe(4-Ph(4-OEt))", + "IUPAC_CONDENSED": "Phe(4-Ph(4-OEt))", + "IUPAC": "(2S)-2-amino-3-(4-(4-ethoxyphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 255.31699999999998, - "LOGP": 2.2318000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 11.7, + "MOL_WT": 285.34299999999996, + "LOGP": 2.7067000000000005, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)Cc2(ccccc2)))C(=O)O", - "INCHIKEY": "FLAYVDDDWHBOIP-HNNXBMFYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(OCC)cc2)))C(=O)O", + "INCHIKEY": "DIZANWBKRBQRHA-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "D-Hyp", - "FULL_NAME": "trans-4-Hydroxy-D-proline", - "IUPAC_CONDENSED": "D-Hyp", - "IUPAC": "(2R,4S)-4-hydroxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_4OMe", + "FULL_NAME": "(2S)-2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(4-OMe))", + "IUPAC": "(2S)-2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 131.131, - "LOGP": -1.2062000000000004, - "TPSA": 69.56, - "POPULARITY": 21.9, + "ANALOG": "Phe", + "MOL_WT": 271.316, + "LOGP": 2.3166, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@H](O)C1)C(=O)O", - "INCHIKEY": "PMMYEEVYMWASQN-IUYQGCFVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(OC)cc2)))C(=O)O", + "INCHIKEY": "KBRNEOQEUIOUSL-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "aHyp", - "FULL_NAME": "cis-4-Hydroxy-L-proline", - "IUPAC_CONDENSED": "aHyp", - "IUPAC": "(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_4Ph", + "FULL_NAME": "(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(4-Ph))", + "IUPAC": "(2S)-2-amino-3-(4-(4-phenylphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 131.131, - "LOGP": -1.2062000000000004, - "TPSA": 69.56, - "POPULARITY": 28.9, + "ANALOG": "Phe", + "MOL_WT": 317.38800000000003, + "LOGP": 3.9750000000000023, + "TPSA": 63.32000000000001, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](O)C1)C(=O)O", - "INCHIKEY": "PMMYEEVYMWASQN-IMJSIDKUSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)c3(ccccc3))))C(=O)O", + "INCHIKEY": "VVJSFKRZWZKXLP-FQEVSTJZSA-N" }, { - "PQ_SYMBOL": "D-aHyp", - "FULL_NAME": "cis-4-Hydroxy-D-proline", - "IUPAC_CONDENSED": "D-aHyp", - "IUPAC": "(2R,4R)-4-hydroxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_4Ph_4Pr", + "FULL_NAME": "(S)-2-amino-3-(4'-propyl-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(4-Pr))", + "IUPAC": "(2S)-2-amino-3-(4-(4-propylphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 131.131, - "LOGP": -1.2062000000000004, - "TPSA": 69.56, - "POPULARITY": 18.6, + "ANALOG": "Phe", + "MOL_WT": 283.371, + "LOGP": 3.2605000000000013, + "TPSA": 63.32000000000001, + "POPULARITY": 4.6, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@@H](O)C1)C(=O)O", - "INCHIKEY": "PMMYEEVYMWASQN-QWWZWVQMSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)CCC)))C(=O)O", + "INCHIKEY": "ZKXHZKIBVJODSY-KRWDZBQOSA-N" }, { - "PQ_SYMBOL": "D-Thr_Bn", - "FULL_NAME": "O3-benzyl-D-threonine", - "IUPAC_CONDENSED": "D-Thr(Bn)", - "IUPAC": "(2R,3S)-2-amino-3-benzyloxybutanoic acid", + "PQ_SYMBOL": "Phe_4Ph_4pentyl", + "FULL_NAME": "(S)-2-amino-3-(4'-pentyl-[1,1'-biphenyl]-4-yl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-Ph(4-pentyl))", + "IUPAC": "(2S)-2-amino-3-(4-(4-pentylphenyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 209.24499999999998, - "LOGP": 1.0035999999999996, - "TPSA": 72.55, - "POPULARITY": 10.9, + "ANALOG": "Phe", + "MOL_WT": 311.425, + "LOGP": 4.040700000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H]([C@@H](OCc1(ccccc1))C)C(=O)O", - "INCHIKEY": "ONOURAAVVKGJNM-WCBMZHEXSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)CCCCC)))C(=O)O", + "INCHIKEY": "DRQZIRXJBUEPGX-IBGZPJMESA-N" }, { - "PQ_SYMBOL": "Apm", - "FULL_NAME": "L-Aminopimelic acid, 6-carboxy-L-norleucine", - "IUPAC_CONDENSED": "Apm", - "IUPAC": "(2S)-2-aminoheptanedioic acid", + "PQ_SYMBOL": "Phe_4Pyranose_SSRSR", + "FULL_NAME": "Tyrosine glucoside", + "IUPAC_CONDENSED": "Phe(4-Pyranose(SSRSR))", + "IUPAC": "(2S)-2-amino-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 175.184, - "LOGP": 0.04329999999999956, - "TPSA": 100.62000000000002, - "POPULARITY": 12.1, + "ANALOG": "Tyr", + "MOL_WT": 343.33200000000005, + "LOGP": -2.180299999999999, + "TPSA": 162.70000000000002, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCC(=O)O)C(=O)O", - "INCHIKEY": "JUQLUIFNNFIIKC-YFKPBYRVSA-N" + "SMILES": "N[C@@H](Cc2(ccc(O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O))cc2))C(=O)O", + "INCHIKEY": "JZAFZYMRELRTKL-MYMCGMNMSA-N" }, { - "PQ_SYMBOL": "D-His_1Bn", - "FULL_NAME": "(2R)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "D-His(1-Bn)", - "IUPAC": "(2R)-2-amino-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid", + "PQ_SYMBOL": "Phe_4Rdihydroorotamido", + "FULL_NAME": "Phe(4-R-dihydroorotamido)", + "IUPAC_CONDENSED": "Phe(4-R-dihydroorotamido)", + "IUPAC": "(2S)-2-amino-3-(4-((4R)-2,6-dioxo-1,3-diazacyclohexan-4-ylcarbonylamino)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 245.282, - "LOGP": 0.8857999999999997, - "TPSA": 81.14, - "POPULARITY": 7.6, + "ANALOG": "Phe", + "MOL_WT": 320.305, + "LOGP": -0.8223999999999989, + "TPSA": 150.61999999999998, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cn(cn1)Cc2(ccccc2)))C(=O)O", - "INCHIKEY": "NMXSWQMJOZUQKY-GFCCVEGCSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=O)[C@H]2(CC(=O)NC(=O)N2)))C(=O)O", + "INCHIKEY": "OLPMLGPIXOYZDU-VHSXEESVSA-N" }, { "PQ_SYMBOL": "Phe_4Sdihydroorotamido", @@ -15418,12730 +49834,13466 @@ "MOL_WT": 320.305, "LOGP": -0.8223999999999989, "TPSA": 150.61999999999998, - "POPULARITY": 4.4, + "POPULARITY": 5.3, "PROTECTED": "TRUE", "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=O)[C@@H]2(CC(=O)NC(=O)N2)))C(=O)O", "INCHIKEY": "OLPMLGPIXOYZDU-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "D-Phe_4ureido", - "FULL_NAME": "4-((Aminocarbonyl)amino)-D-phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-ureido)", - "IUPAC": "(2R)-2-amino-3-(4-(carbamoylamino)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4cHex", + "FULL_NAME": "4-Cyclohexyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-cHex)", + "IUPAC": "(2S)-2-amino-3-(4-cyclohexylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 223.23199999999994, - "LOGP": 0.1316, - "TPSA": 118.44000000000001, - "POPULARITY": 13.2, + "MOL_WT": 247.3379999999999, + "LOGP": 2.6887000000000008, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)NC(=O)N))C(=O)O", - "INCHIKEY": "ZTAKYRNNPKFXGS-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C2(CCCCC2)))C(=O)O", + "INCHIKEY": "QXUOMWJRQQFFGF-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Hyp_CONHEtNH2", - "FULL_NAME": "(4R)-4-{[(2-Aminoethyl)carbamoyl]oxy}-L-proline", - "IUPAC_CONDENSED": "Hyp(CONHEtNH2)", - "IUPAC": "(2S,4R)-4-((2-aminoethyl)carbamoyloxy)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phe_4cHex_4SPr", + "FULL_NAME": "(S)-2-amino-3-(4-((1s,4S)-4-propylcyclohexyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-cHex(4S-Pr))", + "IUPAC": "(2S)-2-amino-3-(4-(trans-4-propylcyclohexyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 217.22499999999997, - "LOGP": -1.513599999999999, - "TPSA": 113.67999999999999, - "POPULARITY": 15.5, + "ANALOG": "Phe", + "MOL_WT": 289.4189999999999, + "LOGP": 3.7149000000000028, + "TPSA": 63.32000000000001, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](OC(=O)NCCN)C1)C(=O)O", - "INCHIKEY": "JPXWXGCURGFPEP-RITPCOANSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)[C@@H]2(CC[C@@H](CCC)CC2)))C(=O)O", + "INCHIKEY": "CIAOKTKTHOSCHU-QRTARXTBSA-N" }, { - "PQ_SYMBOL": "bAc5c", - "FULL_NAME": "(1-Aminocyclopentyl)acetic acid", - "IUPAC_CONDENSED": "bAc5c", - "IUPAC": "2-(1-aminocyclopentyl)acetic acid", + "PQ_SYMBOL": "Phe_4cHex_4Spentyl", + "FULL_NAME": "(S)-2-amino-3-(4-((1s,4S)-4-pentylcyclohexyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-cHex(4S-pentyl))", + "IUPAC": "(2S)-2-amino-3-(4-(trans-4-pentylcyclohexyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 143.186, - "LOGP": 0.7325999999999997, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 317.473, + "LOGP": 4.495100000000003, "TPSA": 63.32000000000001, - "POPULARITY": 8.3, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "NC1(CCCC1)CC(=O)O", - "INCHIKEY": "RSIDSVRZFUOPFV-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)[C@@H]2(CC[C@@H](CCCCC)CC2)))C(=O)O", + "INCHIKEY": "BORGFFOURUXTBP-IEZWGBDMSA-N" }, { - "PQ_SYMBOL": "octahydrocyclopentabpyrrole2S3aS6aS-2-CO2H", - "FULL_NAME": "(2s,3as,6as)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid", - "IUPAC_CONDENSED": "octahydrocyclopenta[b]pyrrole(2S,3aS,6aS)-2-CO2H", - "IUPAC": "(1S,3S,5S)-2-azabicyclo[3.3.0]octane-3-carboxylic acid", + "PQ_SYMBOL": "Phe_4cHex_4pentyl", + "FULL_NAME": "(S)-2-amino-3-(4-(4-pentylcyclohexyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-cHex(4-pentyl))", + "IUPAC": "(2S)-2-amino-3-(4-(4-pentylcyclohexyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 155.197, - "LOGP": 0.6015999999999997, - "TPSA": 49.33, - "POPULARITY": 7, + "ANALOG": "Phe", + "MOL_WT": 317.473, + "LOGP": 4.495100000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H]2(CCC[C@H]12))C(=O)O", - "INCHIKEY": "OQHKEWIEKYQINX-ACZMJKKPSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C2(CCC(CCCCC)CC2)))C(=O)O", + "INCHIKEY": "BORGFFOURUXTBP-KVWWFHCMSA-N" }, { - "PQ_SYMBOL": "Oic_3aR_7aS", - "FULL_NAME": "(2S,3aR,7aS)-octahydro-1H-indole-2-carboxylic acid", - "IUPAC_CONDENSED": "Oic(3aR,7aS)", - "IUPAC": "(1R,6S,8S)-7-azabicyclo[4.3.0]nonane-8-carboxylic acid", + "PQ_SYMBOL": "Phe_4cPent", + "FULL_NAME": "O-Cyclopentyl-L-tyrosine", + "IUPAC_CONDENSED": "Phe(4-cPent)", + "IUPAC": "(2S)-2-amino-3-(4-cyclopentyloxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 169.22400000000002, - "LOGP": 0.9917, - "TPSA": 49.33, - "POPULARITY": 6.4, + "ANALOG": "Tyr", + "MOL_WT": 249.30999999999992, + "LOGP": 1.9624000000000001, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H]2(CCCC[C@H]12))C(=O)O", - "INCHIKEY": "CQYBNXGHMBNGCG-CSMHCCOUSA-N" + "SMILES": "N[C@@H](Cc2(ccc(OC1(CCCC1))cc2))C(=O)O", + "INCHIKEY": "LTWHQHQKHFUXEW-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "D-Phe_2Cl_4F", - "FULL_NAME": "2-Chloro-4-Fluoro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2-Cl,4-F)", - "IUPAC": "(2R)-2-amino-3-(2-chloro-4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4cPr", + "FULL_NAME": "4-Cyclopropyl-L-phenylalanine HCl", + "IUPAC_CONDENSED": "Phe(4-cPr)", + "IUPAC": "(2S)-2-amino-3-(4-cyclopropylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 217.62699999999998, - "LOGP": 1.4335000000000002, + "MOL_WT": 205.25699999999995, + "LOGP": 1.5184000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 4.3, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(F)cc1Cl))C(=O)O", - "INCHIKEY": "BCUFAMXOPAUSIP-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C2(CC2)))C(=O)O", + "INCHIKEY": "INIPWUPYILOWPM-NSHDSACASA-N" }, { - "PQ_SYMBOL": "D-Phe_2F_4Cl", - "FULL_NAME": "2-Fluoro-4-Chloro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2-F,4-Cl)", - "IUPAC": "(2R)-2-amino-3-(4-chloro-2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4di2chloroethylamino", + "FULL_NAME": "Melphalan", + "IUPAC_CONDENSED": "Phe(4-di(2-chloroethyl)amino)", + "IUPAC": "(2S)-2-amino-3-(4-(bis(2-chloroethyl)amino)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 217.62699999999998, - "LOGP": 1.4335000000000002, + "MOL_WT": 305.2049999999999, + "LOGP": 1.925, + "TPSA": 66.56, + "POPULARITY": 13.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)N(CCCl)CCCl))C(=O)O", + "INCHIKEY": "SGDBTWWWUNNDEQ-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "Phe_4ethynyl", + "FULL_NAME": "4-ethynyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(4-ethynyl)", + "IUPAC": "(2S)-2-amino-3-(4-(ethynyl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 189.21399999999997, + "LOGP": 0.6223000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 3, + "POPULARITY": 10.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(Cl)cc1F))C(=O)O", - "INCHIKEY": "ZPMGQOHZMMWUAT-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#C)cc1))C(=O)O", + "INCHIKEY": "PPDNGMUGVMESGE-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_24diF", - "FULL_NAME": "2,4-Difluoro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2,4-diF)", - "IUPAC": "(2R)-2-amino-3-(2,4-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4ethynylTMS", + "FULL_NAME": "(S)-2-amino-3-(4-((trimethylsilyl)ethynyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-ethynylTMS)", + "IUPAC": "(2S)-2-amino-3-(4-(2-(trimethylsilyl)ethynyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, + "MOL_WT": 261.39699999999993, + "LOGP": 1.8699000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 6, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(F)cc1F))C(=O)O", - "INCHIKEY": "UEFLPVKMPDEMFW-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#C[Si](C)(C)C)cc1))C(=O)O", + "INCHIKEY": "FWTNTVOWPVLODN-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "D-Phe_24_5triF", - "FULL_NAME": "2,4,5-Trifluoro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2,4,5-triF)", - "IUPAC": "(2R)-2-amino-3-(2,4,5-trifluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4guanidino", + "FULL_NAME": "4-Guanidino-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-guanidino)", + "IUPAC": "(2S)-2-amino-3-(4-(((amino)(imino)methyl)amino)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 219.16199999999998, - "LOGP": 1.0583000000000002, + "MOL_WT": 222.24799999999996, + "LOGP": -0.05363000000000029, + "TPSA": 125.22000000000001, + "POPULARITY": 18.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=N)N))C(=O)O", + "INCHIKEY": "FYMNTAQFDTZISY-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Phe_4iBu", + "FULL_NAME": "4-Isobutyl-L-phenylalanine (H-L-Phe(4-iBu)-OH)", + "IUPAC_CONDENSED": "Phe(4-iBu)", + "IUPAC": "(2S)-2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 221.29999999999995, + "LOGP": 1.8395000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 5.5, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(F)c(F)cc1F))C(=O)O", - "INCHIKEY": "SWJFYJHCOWRRLR-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CC(C)C))C(=O)O", + "INCHIKEY": "UOEVBYYIYAIKDF-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-hPhe_24diF", - "FULL_NAME": "2,4-Difluoro-D-homophenylalanine", - "IUPAC_CONDENSED": "D-hPhe(2,4-diF)", - "IUPAC": "(2R)-2-amino-4-(2,4-difluorophenyl)butanoic acid", + "PQ_SYMBOL": "Phe_4iPr", + "FULL_NAME": "(S)-2-amino-3-(4-isopropylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-iPr)", + "IUPAC": "(2S)-2-amino-3-(4-(propan-2-yl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 215.19899999999998, - "LOGP": 1.3093, + "MOL_WT": 207.27299999999997, + "LOGP": 1.7644000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 3.7, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccc(F)cc1F))C(=O)O", - "INCHIKEY": "RXTYJIYAYABQKD-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(C)C))C(=O)O", + "INCHIKEY": "CYHRSNOITZHLJN-NSHDSACASA-N" }, { - "PQ_SYMBOL": "D-Phe_F5", - "FULL_NAME": "D-Pentafluorophenylalanine", - "IUPAC_CONDENSED": "D-Phe(F5)", - "IUPAC": "(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_4isoxazol4yl_35diMe", + "FULL_NAME": "(S)-2-amino-3-(4-(3,5-dimethylisoxazol-4-yl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-isoxazol-4-yl(3,5-diMe))", + "IUPAC": "(2S)-2-amino-3-(4-(3,5-dimethylisoxazol-4-yl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 260.29299999999995, + "LOGP": 1.91284, + "TPSA": 89.35000000000001, + "POPULARITY": 4.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(c(C)noc2C)))C(=O)O", + "INCHIKEY": "XKIJDWRDDSOHCZ-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "Phe_4piperazin1yl", + "FULL_NAME": "(S)-2-amino-3-(4-(piperazin-1-yl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(piperazino)", + "IUPAC": "(2S)-2-amino-3-(4-(piperazin-1-yl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 249.3139999999999, + "LOGP": 0.05059999999999992, + "TPSA": 78.59, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)N2(CCNCC2)))C(=O)O", + "INCHIKEY": "IIDQBUPOQMTSDY-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "Phe_4piperazin1yl_4Me", + "FULL_NAME": "(S)-2-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(piperazino(4-Me))", + "IUPAC": "(2S)-2-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 263.3409999999999, + "LOGP": 0.3928000000000002, + "TPSA": 69.8, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)N2(CCN(C)CC2)))C(=O)O", + "INCHIKEY": "NXYXFDRVWKVFEZ-ZDUSSCGKSA-N" + }, + { + "PQ_SYMBOL": "Phe_4pyrid2yl", + "FULL_NAME": "(S)-2-amino-3-(4-(pyridin-2-yl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-pyrid-2-yl)", + "IUPAC": "(2S)-2-amino-3-(4-pyridin-2-ylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 242.278, + "LOGP": 1.703, + "TPSA": 76.21, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccn2)))C(=O)O", + "INCHIKEY": "OWCPLIWSWLTAFU-LBPRGKRZSA-N" + }, + { + "PQ_SYMBOL": "Phe_4pyrid4yl", + "FULL_NAME": "(S)-2-amino-3-(4-(pyridin-4-yl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-pyrid-4-yl)", + "IUPAC": "(2S)-2-amino-3-(4-(pyridin-4-yl)phenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 242.278, + "LOGP": 1.703, + "TPSA": 76.21, + "POPULARITY": 8.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccncc2)))C(=O)O", + "INCHIKEY": "VLCKOHYUPSSERC-ZDUSSCGKSA-N" + }, + { + "PQ_SYMBOL": "Phe_4tBu", + "FULL_NAME": "4-tert-Butyl-L-Phenylalanine", + "IUPAC_CONDENSED": "Phe(4-tBu)", + "IUPAC": "(2S)-2-amino-3-(4-(tert-butyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 255.14199999999997, - "LOGP": 1.3365000000000002, + "MOL_WT": 221.29999999999995, + "LOGP": 1.9385000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 9.2, + "POPULARITY": 12.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c(F)c(F)c(F)c(F)c1F))C(=O)O", - "INCHIKEY": "YYTDJPUFAVPHQA-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(C)(C)C))C(=O)O", + "INCHIKEY": "CSJZKSXYLTYFPU-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Trp_6OMe", - "FULL_NAME": "6-Methoxy-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(6-OMe)", - "IUPAC": "(2S)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_4ureido", + "FULL_NAME": "(2S)-2-amino-3-[4-(carbamoylamino)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(4-ureido)", + "IUPAC": "(2S)-2-amino-3-(4-(carbamoylamino)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 234.25499999999997, - "LOGP": 1.1309, - "TPSA": 88.34000000000002, - "POPULARITY": 7.1, + "ANALOG": "Phe", + "MOL_WT": 223.23199999999994, + "LOGP": 0.1316, + "TPSA": 118.44000000000001, + "POPULARITY": 14.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(OC)ccc12)))C(=O)O", - "INCHIKEY": "ASMBUJRMSWTSLE-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=O)N))C(=O)O", + "INCHIKEY": "ZTAKYRNNPKFXGS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Trp_6Br", - "FULL_NAME": "6-Bromo-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(6-Br)", - "IUPAC": "(2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_4ureido_tBu", + "FULL_NAME": "(S)-2-amino-3-(4-(3-(tert-butyl)ureido)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-ureido(tBu))", + "IUPAC": "(2S)-2-amino-3-(4-(((tert-butyl)carbamoyl)amino)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 283.125, - "LOGP": 1.8848000000000003, - "TPSA": 79.11, - "POPULARITY": 12.8, + "ANALOG": "Phe", + "MOL_WT": 279.34, + "LOGP": 1.561, + "TPSA": 104.45, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c[nH]c1(cc(Br)ccc12)))C(=O)O", - "INCHIKEY": "OAORYCZPERQARS-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=O)NC(C)(C)C))C(=O)O", + "INCHIKEY": "QAUACHLRTFZNBE-NSHDSACASA-N" }, { - "PQ_SYMBOL": "aMeArg", - "FULL_NAME": "alpha-Methyl-L-Arginine", - "IUPAC_CONDENSED": "aMeArg", - "IUPAC": "(2S)-2-amino-5-((diaminomethylidene)amino)-2-methylpentanoic acid", + "PQ_SYMBOL": "Phe_4vinyl", + "FULL_NAME": "(S)-2-amino-3-(4-vinylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(4-vinyl)", + "IUPAC": "(2S)-2-amino-3-(4-ethenylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 188.231, - "LOGP": -1.1579999999999986, - "TPSA": 127.71999999999998, - "POPULARITY": 4.4, + "ANALOG": "Phe", + "MOL_WT": 191.23, + "LOGP": 1.284, + "TPSA": 63.32000000000001, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCCN=C(N)N)C(=O)O", - "INCHIKEY": "LKRMSSDDHQZQHJ-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C=C)cc1))C(=O)O", + "INCHIKEY": "FEXQXSKTRZQJLH-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Trp_4F", - "FULL_NAME": "4-Fluoro-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(4-F)", - "IUPAC": "(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_Bn", + "FULL_NAME": "4-Benzyl-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(Bn)", + "IUPAC": "(2S)-2-amino-3-(4-benzylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 222.21899999999997, - "LOGP": 1.2614000000000003, - "TPSA": 79.11, - "POPULARITY": 15.4, + "ANALOG": "Phe", + "MOL_WT": 255.31699999999998, + "LOGP": 2.2318000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 11.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c[nH]c1(cccc(F)c12)))C(=O)O", - "INCHIKEY": "DEBQMEYEKKWIKC-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)Cc2(ccccc2)))C(=O)O", + "INCHIKEY": "FLAYVDDDWHBOIP-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "D-Phe_pyrid3yl", - "FULL_NAME": "4-(3-Pyridinyl)-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(pyrid-3-yl)", - "IUPAC": "(2R)-2-amino-3-(4-(pyridin-3-yl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_CF2PO3", + "FULL_NAME": "(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(CF2PO3)", + "IUPAC": "(2S)-2-amino-3-(4-(dihydroxyphosphoryldifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 242.278, - "LOGP": 1.703, - "TPSA": 76.21, - "POPULARITY": 3.7, + "MOL_WT": 295.178, + "LOGP": 0.8679999999999999, + "TPSA": 120.85000000000001, + "POPULARITY": 22.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)c2(cccnc2)))C(=O)O", - "INCHIKEY": "HWAKOCNTLFYOFR-CYBMUJFWSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)(F)P(=O)(O)O))C(=O)O", + "INCHIKEY": "HRDUMKHDIFUQGB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_25diF", - "FULL_NAME": "2,5-Difluoro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2,5-diF)", - "IUPAC": "(2R)-2-amino-3-(2,5-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_CHF2", + "FULL_NAME": "4-(difluoromethyl)-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(CHF2)", + "IUPAC": "(2S)-2-amino-3-(4-(difluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, + "MOL_WT": 215.19899999999996, + "LOGP": 1.5786000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 4.6, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(F)ccc1F))C(=O)O", - "INCHIKEY": "YHYQITHAFYELNW-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)F))C(=O)O", + "INCHIKEY": "WAAULDXYXPJAKD-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_35diF", - "FULL_NAME": "3,5-Difluoro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3,5-diF)", - "IUPAC": "(2R)-2-amino-3-(3,5-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_EtOH", + "FULL_NAME": "(S)-2-amino-3-(4-(2-hydroxyethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(EtOH)", + "IUPAC": "(2S)-2-amino-3-(4-(2-hydroxyethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, - "TPSA": 63.32000000000001, - "POPULARITY": 7.2, + "MOL_WT": 209.24499999999995, + "LOGP": 0.17579999999999996, + "TPSA": 83.55, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(F)cc(F)c1))C(=O)O", - "INCHIKEY": "QFGMPXZFCIHYIR-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CCO))C(=O)O", + "INCHIKEY": "PHTSEYXRINISNN-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_26diF", - "FULL_NAME": "2,6-Difluoro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2,6-diF)", - "IUPAC": "(2R)-2-amino-3-(2,6-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_F5", + "FULL_NAME": "2,3,4,5,6-pentafluoro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(F5)", + "IUPAC": "(2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, + "MOL_WT": 255.14199999999997, + "LOGP": 1.3365000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 4.9, + "POPULARITY": 26.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c(F)cccc1F))C(=O)O", - "INCHIKEY": "RFOVYDPRGDZBLJ-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(c(F)c(F)c(F)c(F)c1F))C(=O)O", + "INCHIKEY": "YYTDJPUFAVPHQA-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Trp_7Br", - "FULL_NAME": "7-Bromo-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(7-Br)", - "IUPAC": "(2S)-2-amino-3-(7-bromo-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_NHMe", + "FULL_NAME": "(2S)-2-amino-3-[4-(methylamino)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Phe(NHMe)", + "IUPAC": "(2S)-2-amino-3-(4-(methylamino)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 283.125, - "LOGP": 1.8848, - "TPSA": 79.11, - "POPULARITY": 5.7, + "ANALOG": "Phe", + "MOL_WT": 194.23399999999995, + "LOGP": 0.6826999999999996, + "TPSA": 75.35, + "POPULARITY": 14.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c[nH]c1(c(Br)cccc12)))C(=O)O", - "INCHIKEY": "VMMOOBBCGTVDGP-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)NC))C(=O)O", + "INCHIKEY": "XWDFHSRKLQGCDB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_3MeNH2", - "FULL_NAME": "3-Aminomethyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-MeNH2)", - "IUPAC": "(2R)-2-amino-3-(3-(aminomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_SMe", + "FULL_NAME": "(S)-2-amino-3-(4-(methylthio)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(SMe)", + "IUPAC": "(2S)-2-amino-3-(4-(methylsulfanyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.09970000000000018, - "TPSA": 89.34, - "POPULARITY": 7, + "MOL_WT": 211.28599999999994, + "LOGP": 1.3629000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(c1)CN))C(=O)O", - "INCHIKEY": "YBVDQQQEPCEKPR-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)SC))C(=O)O", + "INCHIKEY": "CYPJHFKIGWANKM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_4MeNH2", - "FULL_NAME": "4-Aminomethyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(4-MeNH2)", - "IUPAC": "(2R)-2-amino-3-(4-(aminomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phe_SO3H", + "FULL_NAME": "(2S)-2-amino-3-(4-sulfophenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(SO3H)", + "IUPAC": "(2S)-2-amino-3-(4-sulfophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.09970000000000018, - "TPSA": 89.34, - "POPULARITY": 8.3, + "MOL_WT": 245.25599999999994, + "LOGP": -0.11230000000000018, + "TPSA": 117.69000000000001, + "POPULARITY": 14.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)CN))C(=O)O", - "INCHIKEY": "GNVNKFUEUXUWDV-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)S(=O)(=O)O))C(=O)O", + "INCHIKEY": "ALQIUGWFHKQQHV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_23diCl", - "FULL_NAME": "2,3-Dichloro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2,3-diCl)", - "IUPAC": "(2R)-2-amino-3-(2,3-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_a_bdehydro_E", + "FULL_NAME": "(E)-2-amino-3-phenylacrylic acid", + "IUPAC_CONDENSED": "Phe(a,b-dehydro,E)", + "IUPAC": "(2E)-2-amino-3-phenylprop-2-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 234.08199999999997, - "LOGP": 1.9478000000000002, + "MOL_WT": 163.17599999999996, + "LOGP": 1.0708000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 4.5, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(Cl)c1Cl))C(=O)O", - "INCHIKEY": "NVDAAIHKUHFKOL-SSDOTTSWSA-N" + "SMILES": "N/C(=C/c1ccccc1)C(=O)O", + "INCHIKEY": "YWIQQKOKNPPGDO-SOFGYWHQSA-N" }, { - "PQ_SYMBOL": "D-Phe_25diCl", - "FULL_NAME": "2,5-Dichloro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2,5-diCl)", - "IUPAC": "(2R)-2-amino-3-(2,5-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_bOH_3Br", + "FULL_NAME": "3-bromo-β-hydroxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(b-OH,3-Br)", + "IUPAC": "(2S)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 234.082, - "LOGP": 1.9478, - "TPSA": 63.32000000000001, - "POPULARITY": 4.9, + "MOL_WT": 260.087, + "LOGP": 0.8944000000000001, + "TPSA": 83.55, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(Cl)ccc1Cl))C(=O)O", - "INCHIKEY": "SDKIMTATYJGPBJ-MRVPVSSYSA-N" + "SMILES": "N[C@@H](C(O)c1(cccc(Br)c1))C(=O)O", + "INCHIKEY": "JOQQRBIWDXNLFR-JAMMHHFISA-N" }, { - "PQ_SYMBOL": "D-Phe_23diF", - "FULL_NAME": "2,3-Difluoro-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(2,3-diF)", - "IUPAC": "(2R)-2-amino-3-(2,3-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Phe_bOH_3Cl", + "FULL_NAME": "3-chloro-β-hydroxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(b-OH,3-Cl)", + "IUPAC": "(2S)-2-amino-3-(3-chlorophenyl)-3-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, - "TPSA": 63.32000000000001, - "POPULARITY": 5.2, + "MOL_WT": 215.63599999999997, + "LOGP": 0.7853000000000001, + "TPSA": 83.55, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(F)c1F))C(=O)O", - "INCHIKEY": "KSUXKFDPNKLPHX-SSDOTTSWSA-N" + "SMILES": "N[C@@H](C(O)c1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "JOOVSQZNSMBBEV-JAMMHHFISA-N" }, { - "PQ_SYMBOL": "D-Phe_3F_4Me", - "FULL_NAME": "3-Fluoro-4-Methyl-D-Phenylalanine", - "IUPAC_CONDENSED": "D-Phe(3-F,4-Me)", - "IUPAC": "(2R)-2-amino-3-(3-fluoro-4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_bOH_3For", + "FULL_NAME": "3-formyl-β-hydroxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(b-OH,3-For)", + "IUPAC": "(2S)-2-amino-3-(3-(formyl)phenyl)-3-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.0885200000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3.9, + "MOL_WT": 209.201, + "LOGP": -0.05559999999999993, + "TPSA": 100.62, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(C)c(F)c1))C(=O)O", - "INCHIKEY": "MUTNDIMQYVVGMX-SECBINFHSA-N" + "SMILES": "N[C@@H](C(O)c1(cccc(C=O)c1))C(=O)O", + "INCHIKEY": "AAXZSAOKSAGQRU-IENPIDJESA-N" }, { - "PQ_SYMBOL": "Trp_4Cl", - "FULL_NAME": "4-Chloro-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_bOH_4Br", + "FULL_NAME": "4-bromo-β-hydroxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(b-OH,4-Br)", + "IUPAC": "(2S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 238.67399999999998, - "LOGP": 1.7757000000000003, - "TPSA": 79.11, - "POPULARITY": 9.1, + "ANALOG": "Phe", + "MOL_WT": 260.087, + "LOGP": 0.8944000000000003, + "TPSA": 83.55, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(Cl)c12)))C(=O)O", - "INCHIKEY": "NRTHKYABOMUPSC-QMMMGPOBSA-N" + "SMILES": "N[C@@H](C(O)c1(ccc(Br)cc1))C(=O)O", + "INCHIKEY": "KCLZGAAUWWGOBN-JAMMHHFISA-N" }, { - "PQ_SYMBOL": "Trp_5Br", - "FULL_NAME": "5-Bromo-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(5-Br)", - "IUPAC": "(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_bOH_4Cl", + "FULL_NAME": "4-chloro-β-hydroxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(b-OH,4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chlorophenyl)-3-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 283.125, - "LOGP": 1.8848000000000003, - "TPSA": 79.11, - "POPULARITY": 7, + "ANALOG": "Phe", + "MOL_WT": 215.636, + "LOGP": 0.7853000000000001, + "TPSA": 83.55, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(Br)cc12)))C(=O)O", - "INCHIKEY": "KZDNJQUJBMDHJW-VIFPVBQESA-N" + "SMILES": "N[C@@H](C(O)c1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "MDXJWNHZBCAKNQ-JAMMHHFISA-N" }, { - "PQ_SYMBOL": "Trp_4Br", - "FULL_NAME": "4-Bromo-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(4-Br)", - "IUPAC": "(2S)-2-amino-3-(4-bromo-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_bOH_4For", + "FULL_NAME": "4-formyl-β-hydroxy-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(b-OH,4-For)", + "IUPAC": "(2S)-2-amino-3-(4-(formyl)phenyl)-3-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 283.125, - "LOGP": 1.8848000000000003, - "TPSA": 79.11, - "POPULARITY": 4.3, + "ANALOG": "Phe", + "MOL_WT": 209.201, + "LOGP": -0.05559999999999993, + "TPSA": 100.62, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(Br)c12)))C(=O)O", - "INCHIKEY": "OFKIVYVSESEHFZ-QMMMGPOBSA-N" + "SMILES": "N[C@@H](C(O)c1(ccc(C=O)cc1))C(=O)O", + "INCHIKEY": "YAJNBFUOBAEKMV-IENPIDJESA-N" }, { - "PQ_SYMBOL": "Trp_4Me", - "FULL_NAME": "4-Methyl-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(4-Me)", - "IUPAC": "(2S)-2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Phe_bOH_4NO2", + "FULL_NAME": "β-hydroxy-4-nitro-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(b-OH,4-NO2)", + "IUPAC": "(2S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.25599999999997, - "LOGP": 1.4307200000000002, - "TPSA": 79.11, - "POPULARITY": 6.6, + "ANALOG": "Phe", + "MOL_WT": 226.188, + "LOGP": 0.04009999999999975, + "TPSA": 126.69000000000001, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(C)c12)))C(=O)O", - "INCHIKEY": "FPJGLSZLQLNZIW-VIFPVBQESA-N" + "SMILES": "N[C@@H](C(O)c1(ccc(cc1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "MDMLHLZJIBYSKV-JAMMHHFISA-N" }, { - "PQ_SYMBOL": "Trp_7Aza", - "FULL_NAME": "7-Aza-L-Tryptophan", - "IUPAC_CONDENSED": "Trp(7-Aza)", - "IUPAC": "(2S)-2-amino-3-(2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)propanoic acid", + "PQ_SYMBOL": "Phe_bRF", + "FULL_NAME": "(2R,3R)-2-amino-3-fluoro-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "Phe(bR-F)", + "IUPAC": "(2R,3R)-2-amino-3-fluoro-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 205.21699999999998, - "LOGP": 0.5172999999999999, - "TPSA": 92.00000000000001, - "POPULARITY": 14.1, + "MOL_WT": 183.18199999999996, + "LOGP": 1.1091, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(ncccc12)))C(=O)O", - "INCHIKEY": "SNLOIIPRZGMRAB-QMMMGPOBSA-N" + "SMILES": "N[C@@H]([C@H](F)c1(ccccc1))C(=O)O", + "INCHIKEY": "HECUEIAXNNOLLY-SFYZADRCSA-N" }, { - "PQ_SYMBOL": "NPh4OMeEt-G", - "FULL_NAME": "2-[2-(4-methoxyphenyl)ethylamino]acetic acid", - "IUPAC_CONDENSED": "Ph(4-OMe)Et-Gly", - "IUPAC": "2-((2-(4-methoxyphenyl)ethyl)amino)acetic acid", + "PQ_SYMBOL": "Phe_bRMe", + "FULL_NAME": "(2S,3R)-2-amino-3-phenylbutanoic acid", + "IUPAC_CONDENSED": "Phe(bR-Me)", + "IUPAC": "(2S,3R)-2-amino-3-phenylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9118999999999999, - "TPSA": 58.56, - "POPULARITY": 13.3, + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 1.202, + "TPSA": 63.32000000000001, + "POPULARITY": 17.3, "PROTECTED": "TRUE", - "SMILES": "N(CCc1(ccc(OC)cc1))CC(=O)O", - "INCHIKEY": "GYOOOIWLBRGIME-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@H](C)c1(ccccc1))C(=O)O", + "INCHIKEY": "IRZQDMYEJPNDEN-APPZFPTMSA-N" }, { - "PQ_SYMBOL": "hLys", - "FULL_NAME": "(2S)-2,7-diaminoheptanoic acid", - "IUPAC_CONDENSED": "hLys", - "IUPAC": "(2S)-2,7-diaminoheptanoic acid", + "PQ_SYMBOL": "Phe_bROH", + "FULL_NAME": "L-threo-3-Phenylserine", + "IUPAC_CONDENSED": "Phe(bR-OH)", + "IUPAC": "(2S,3R)-2-amino-3-hydroxy-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.08260000000000067, - "TPSA": 89.34, - "POPULARITY": 15.6, + "ANALOG": "Phe", + "MOL_WT": 181.19099999999997, + "LOGP": 0.13190000000000007, + "TPSA": 83.55, + "POPULARITY": 18.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCN)C(=O)O", - "INCHIKEY": "NMDDZEVVQDPECF-LURJTMIESA-N" + "SMILES": "N[C@@H]([C@H](O)c1(ccccc1))C(=O)O", + "INCHIKEY": "VHVGNTVUSQUXPS-JGVFFNPUSA-N" }, { - "PQ_SYMBOL": "NPh4OHEt-G", - "FULL_NAME": "2-[2-(4-hydroxyphenyl)ethylamino]acetic acid", - "IUPAC_CONDENSED": "Ph(4-OH)Et-Gly", - "IUPAC": "2-((2-(4-hydroxyphenyl)ethyl)amino)acetic acid", + "PQ_SYMBOL": "Phe_bSMe", + "FULL_NAME": "(2S,3S)-2-amino-3-phenylbutanoic acid", + "IUPAC_CONDENSED": "Phe(bS-Me)", + "IUPAC": "(2S,3S)-2-amino-3-phenylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 195.21799999999996, - "LOGP": 0.6089, - "TPSA": 69.56, - "POPULARITY": 21.2, + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 1.202, + "TPSA": 63.32000000000001, + "POPULARITY": 23.2, "PROTECTED": "TRUE", - "SMILES": "N(CCc1(ccc(O)cc1))CC(=O)O", - "INCHIKEY": "CNIWLQLCALZLEQ-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@@H](C)c1(ccccc1))C(=O)O", + "INCHIKEY": "IRZQDMYEJPNDEN-CBAPKCEASA-N" }, { - "PQ_SYMBOL": "hArg_Me", - "FULL_NAME": "(2S)-2-amino-6-[(N'-methylcarbamimidoyl)amino]hexanoic acid", - "IUPAC_CONDENSED": "hArg(Me)", - "IUPAC": "(2S)-2-amino-6-(((imino)(methylamino)methyl)amino)hexanoic acid", + "PQ_SYMBOL": "Phe_bSOH", + "FULL_NAME": "(2S,3S)-BETA-HYDROXY-PHENYLALANINE", + "IUPAC_CONDENSED": "Phe(bS-OH)", + "IUPAC": "(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 202.258, - "LOGP": -0.6876299999999986, - "TPSA": 111.23, - "POPULARITY": 6.7, + "ANALOG": "Phe", + "MOL_WT": 181.19099999999997, + "LOGP": 0.13190000000000007, + "TPSA": 83.55, + "POPULARITY": 14.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=N)NC)C(=O)O", - "INCHIKEY": "BISBENXUJVLWNC-LURJTMIESA-N" + "SMILES": "N[C@@H]([C@@H](O)c1(ccccc1))C(=O)O", + "INCHIKEY": "VHVGNTVUSQUXPS-YUMQZZPRSA-N" }, { - "PQ_SYMBOL": "D-hArg_Et_Et", - "FULL_NAME": "N6-(Bis(ethylamino)methylene)-D-lysine", - "IUPAC_CONDENSED": "D-hArg(Et,Et)", - "IUPAC": "(2R)-2-amino-6-(((ethylamino)(ethylimino)methyl)amino)hexanoic acid", + "PQ_SYMBOL": "Phe_b_bdiMe", + "FULL_NAME": "(2S)-2-amino-3-methyl-3-phenylbutanoic acid", + "IUPAC_CONDENSED": "Phe(b,b-diMe)", + "IUPAC": "(2S)-2-amino-3-methyl-3-phenylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 244.339, - "LOGP": 0.143600000000001, - "TPSA": 99.74, - "POPULARITY": 11.3, + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.3761, + "TPSA": 63.32000000000001, + "POPULARITY": 5.3, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(C)(C)c1(ccccc1))C(=O)O", + "INCHIKEY": "OSRAZODPBFLQJP-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "Phe_dodecyl", + "FULL_NAME": "(S)-2-amino-3-(4-dodecylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(dodecyl)", + "IUPAC": "(2S)-2-amino-3-(4-dodecylphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 333.516, + "LOGP": 5.104400000000005, + "TPSA": 63.32000000000001, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC(=NCC)NCC)C(=O)O", - "INCHIKEY": "PWLYCRQCVMQUBU-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)CCCCCCCCCCCC))C(=O)O", + "INCHIKEY": "CQDWPJORSILBRL-FQEVSTJZSA-N" }, { - "PQ_SYMBOL": "imino-Phe", - "FULL_NAME": "2-imino-3-phenylpropanoic acid", - "IUPAC_CONDENSED": "imino-Phe", - "IUPAC": "2-imino-3-phenylpropanoic acid", + "PQ_SYMBOL": "Phe_morpholino", + "FULL_NAME": "4-Morpholino-L-phenylalanine", + "IUPAC_CONDENSED": "Phe(morpholino)", + "IUPAC": "(2S)-2-amino-3-(4-(morpholin-4-yl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "unknown", + "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 163.17599999999996, - "LOGP": 1.3334700000000002, - "TPSA": 61.150000000000006, - "POPULARITY": 13.7, - "PROTECTED": "FALSE", - "SMILES": "N=C(Cc1(ccccc1))C(=O)O", - "INCHIKEY": "QBMQCMKHBNWZAJ-UHFFFAOYSA-N" + "MOL_WT": 250.2979999999999, + "LOGP": 0.47759999999999997, + "TPSA": 75.78999999999999, + "POPULARITY": 4.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(cc1)N2(CCOCC2)))C(=O)O", + "INCHIKEY": "BKFTZFXJLYAYLN-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Phe_24diOMe", - "FULL_NAME": "(2S)-2-amino-3-(2,4-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,4-diOMe)", - "IUPAC": "(2S)-2-amino-3-(2,4-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Phe_pyrid3yl", + "FULL_NAME": "(S)-2-amino-3-(4-(pyridin-3-yl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Phe(pyrid-3-yl)", + "IUPAC": "(2S)-2-amino-3-(4-(pyridin-3-yl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 225.24399999999997, - "LOGP": 0.6581999999999999, - "TPSA": 81.78, - "POPULARITY": 8.4, + "ANALOG": "Phe", + "MOL_WT": 242.278, + "LOGP": 1.703, + "TPSA": 76.21, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)cc1OC))C(=O)O", - "INCHIKEY": "FATCEKMZLXXPPE-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccnc2)))C(=O)O", + "INCHIKEY": "HWAKOCNTLFYOFR-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "D-hTyr", - "FULL_NAME": "(2R)-2-amino-4-(4-hydroxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hTyr", - "IUPAC": "(2R)-2-amino-4-(4-hydroxyphenyl)butanoic acid", + "PQ_SYMBOL": "Phg", + "FULL_NAME": "L-Phenylglycine", + "IUPAC_CONDENSED": "Phg", + "IUPAC": "(2S)-2-amino-2-phenylacetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.218, - "LOGP": 0.7366999999999999, - "TPSA": 83.55, - "POPULARITY": 9.8, + "ANALOG": "X", + "MOL_WT": 151.16499999999996, + "LOGP": 0.7710000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 41.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccc(O)cc1))C(=O)O", - "INCHIKEY": "LOOZZTFGSTZNRX-SECBINFHSA-N" + "SMILES": "N[C@@H](c1(ccccc1))C(=O)O", + "INCHIKEY": "ZGUNAGUHMKGQNY-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Aoda", - "FULL_NAME": "(2S)-2-amino-8-oxodecanoic acid", - "IUPAC_CONDENSED": "Aoda", - "IUPAC": "(2S)-2-amino-8-oxodecanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "Phg-ol", + "FULL_NAME": "(2S)-2-amino-2-phenylethan-1-ol", + "IUPAC_CONDENSED": "Phg-ol", + "IUPAC": "(2S)-2-amino-2-phenylethan-1-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 201.266, - "LOGP": 1.3278999999999996, - "TPSA": 80.39, - "POPULARITY": 14.2, + "MOL_WT": 137.182, + "LOGP": 0.6787000000000001, + "TPSA": 46.25, + "POPULARITY": 11.7, "PROTECTED": "FALSE", - "SMILES": "N[C@@H](CCCCCC(=O)CC)C(=O)O", - "INCHIKEY": "OUGZJFOMQFQKAD-VIFPVBQESA-N" + "SMILES": "N[C@H](CO)c1ccccc1", + "INCHIKEY": "IJXJGQCXFSSHNL-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-Lys_Me", - "FULL_NAME": "D-N-epsilon-Methyllysine", - "IUPAC_CONDENSED": "D-Lys(Me)", - "IUPAC": "(2R)-2-amino-6-(methylamino)hexanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.21200000000000047, - "TPSA": 75.35, - "POPULARITY": 12.6, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC)C(=O)O", - "INCHIKEY": "PQNASZJZHFPQLE-ZCFIWIBFSA-N" + "PQ_SYMBOL": "Phg35-diOH-OMe", + "FULL_NAME": "META, META'-DI-HYDROXY-PHENYLALANINE", + "IUPAC_CONDENSED": "Phg(3,5-diOH)-OMe", + "IUPAC": "methyl (2S)-2-amino-2-(3,5-dihydroxyphenyl)acetate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 197.19, + "LOGP": 0.27059999999999995, + "TPSA": 92.78000000000002, + "POPULARITY": 4.1, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)OC)c1cc(O)cc(O)c1", + "INCHIKEY": "RPSOEOPINVKYBT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_4PO3H2", - "FULL_NAME": "(2S)-2-amino-3-(4-phosphonophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-PO3H2)", - "IUPAC": "(2S)-2-amino-3-(4-(dihydroxyphosphoryl)phenyl)propanoic acid", + "PQ_SYMBOL": "Phg_2Cl", + "FULL_NAME": "(2S)-2-amino-2-(2-chlorophenyl)acetic acid", + "IUPAC_CONDENSED": "Phg(2-Cl)", + "IUPAC": "(2S)-2-amino-2-(2-chlorophenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 245.17099999999996, - "LOGP": -0.5560000000000003, - "TPSA": 120.85000000000001, - "POPULARITY": 11.3, + "ANALOG": "X", + "MOL_WT": 185.60999999999996, + "LOGP": 1.4244, + "TPSA": 63.32000000000001, + "POPULARITY": 14.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)P(=O)(O)O))C(=O)O", - "INCHIKEY": "DGIHNAYKZDFPPV-QMMMGPOBSA-N" + "SMILES": "N[C@@H](c1(ccccc1Cl))C(=O)O", + "INCHIKEY": "LMIZLNPFTRQPSF-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_35diMe", - "FULL_NAME": "(2S)-2-amino-3-(3,5-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3,5-diMe)", - "IUPAC": "(2S)-2-amino-3-(3,5-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "Phg_2F", + "FULL_NAME": "(2S)-2-amino-2-(2-fluorophenyl)acetic acid", + "IUPAC_CONDENSED": "Phg(2-F)", + "IUPAC": "(2S)-2-amino-2-(2-fluorophenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.25784, + "ANALOG": "X", + "MOL_WT": 169.15499999999997, + "LOGP": 0.9101000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 8.9, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)cc(C)c1))C(=O)O", - "INCHIKEY": "BJEFUMBSVAPULZ-JTQLQIEISA-N" + "SMILES": "N[C@@H](c1(ccccc1F))C(=O)O", + "INCHIKEY": "CGNMJIBUVDGMIY-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Pro_44diMe", - "FULL_NAME": "(2S)-4,4-dimethylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(4,4-diMe)", - "IUPAC": "(2S)-4,4-dimethylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Phg_2OMe", + "FULL_NAME": "(S)-2-amino-2-(2-methoxyphenyl)acetic acid", + "IUPAC_CONDENSED": "Phg(2-OMe)", + "IUPAC": "(2S)-2-amino-2-(2-methoxyphenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.4591, - "TPSA": 49.33, - "POPULARITY": 13.3, + "ANALOG": "X", + "MOL_WT": 181.19099999999997, + "LOGP": 0.7796000000000001, + "TPSA": 72.55, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC(C)(C)C1)C(=O)O", - "INCHIKEY": "BDNWSJQJILLEBS-YFKPBYRVSA-N" + "SMILES": "N[C@@H](c1(ccccc1OC))C(=O)O", + "INCHIKEY": "DQSACLYOIBPCJU-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Nle_hexyl", - "FULL_NAME": "(2S)-2-aminododecanoic acid", - "IUPAC_CONDENSED": "Nle(hexyl)", - "IUPAC": "(2S)-2-aminododecanoic acid", + "PQ_SYMBOL": "Phg_3Br", + "FULL_NAME": "(S)-2-Amino-2-(3-bromophenyl)acetic acid", + "IUPAC_CONDENSED": "Phg(3-Br)", + "IUPAC": "(2S)-2-amino-2-(3-bromophenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 215.337, - "LOGP": 2.929100000000001, + "MOL_WT": 230.06099999999998, + "LOGP": 1.5335000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 14.4, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCCCCCC)C(=O)O", - "INCHIKEY": "QUBNFZFTFXTLKH-NSHDSACASA-N" + "SMILES": "N[C@@H](c1(cccc(Br)c1))C(=O)O", + "INCHIKEY": "MJPMYLPJAVQUQA-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Nle_allyl", - "FULL_NAME": "(2S)-2-aminonon-8-enoic acid", - "IUPAC_CONDENSED": "Nle(allyl)", - "IUPAC": "(2S)-2-aminonon-8-enoic acid", + "PQ_SYMBOL": "Phg_3Cl", + "FULL_NAME": "(S)-2-amino-2-(3-chlorophenyl)acetic acid", + "IUPAC_CONDENSED": "Phg(3-Cl)", + "IUPAC": "(2S)-2-amino-2-(3-chlorophenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.5348, + "MOL_WT": 185.60999999999999, + "LOGP": 1.4244, "TPSA": 63.32000000000001, - "POPULARITY": 19.7, + "POPULARITY": 10.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCC=C)C(=O)O", - "INCHIKEY": "LKMSSWRWDBZUFC-QMMMGPOBSA-N" + "SMILES": "N[C@@H](c1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "MGOUENCSVMAGSE-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Tyr_2Me", - "FULL_NAME": "(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(2-Me)", - "IUPAC": "(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.21799999999996, - "LOGP": 0.6550199999999999, - "TPSA": 83.55, - "POPULARITY": 16.3, + "PQ_SYMBOL": "Phg_3Cl-", + "FULL_NAME": "3-Chlorophenylglycine", + "IUPAC_CONDENSED": "Phg(3-Cl)-", + "IUPAC": "(2S)-2-amino-2-(3-chlorophenyl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 185.60999999999999, + "LOGP": 1.4244, + "TPSA": 63.32000000000001, + "POPULARITY": 10.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)cc1C))C(=O)O", - "INCHIKEY": "AXEOMQHKTSGLGS-VIFPVBQESA-N" + "SMILES": "N[C@@H](c1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "MGOUENCSVMAGSE-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "imino-Ala", - "FULL_NAME": "2-iminopropanoic acid", - "IUPAC_CONDENSED": "imino-Ala", - "IUPAC": "2-iminopropanoic acid", + "PQ_SYMBOL": "Phg_3F", + "FULL_NAME": "(2S)-2-amino-2-(3-fluorophenyl)acetic acid", + "IUPAC_CONDENSED": "Phg(3-F)", + "IUPAC": "(2S)-2-amino-2-(3-fluorophenyl)acetic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Ala", - "MOL_WT": 87.07799999999999, - "LOGP": 0.11066999999999999, - "TPSA": 61.150000000000006, - "POPULARITY": 15.6, - "PROTECTED": "FALSE", - "SMILES": "N=C(C)C(=O)O", - "INCHIKEY": "DUAWRLXHCUAWMK-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 169.15499999999997, + "LOGP": 0.9101000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 10.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c1(cccc(F)c1))C(=O)O", + "INCHIKEY": "LVYBCZIDQKJNFP-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Nva_vinyl", - "FULL_NAME": "(2S)-2-aminohept-6-enoic acid", - "IUPAC_CONDENSED": "Nva(vinyl)", - "IUPAC": "(2S)-2-aminohept-6-enoic acid", + "PQ_SYMBOL": "Phg_3Me", + "FULL_NAME": "(2S)-2-amino-2-(3-methylphenyl)acetic acid", + "IUPAC_CONDENSED": "Phg(3-Me)", + "IUPAC": "(2S)-2-amino-2-(3-methylphenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.7545999999999999, + "ANALOG": "X", + "MOL_WT": 165.19199999999998, + "LOGP": 1.07942, "TPSA": 63.32000000000001, - "POPULARITY": 17.5, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCC=C)C(=O)O", - "INCHIKEY": "OOOVDVSHGOKTNT-LURJTMIESA-N" + "SMILES": "N[C@@H](c1(cccc(C)c1))C(=O)O", + "INCHIKEY": "LUSUJXIQPCPYCT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Tyr_2I", - "FULL_NAME": "(2S)-2-amino-3-(4-hydroxy-2-iodophenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(2-I)", - "IUPAC": "(2S)-2-amino-3-(4-hydroxy-2-iodophenyl)propanoic acid", + "PQ_SYMBOL": "Phg_3OH", + "FULL_NAME": "(S)-3-Hydroxyphenylglycine", + "IUPAC_CONDENSED": "Phg(3-OH)", + "IUPAC": "(2S)-2-amino-2-(3-hydroxyphenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 307.087, - "LOGP": 0.9512, + "ANALOG": "X", + "MOL_WT": 167.16399999999996, + "LOGP": 0.4766, "TPSA": 83.55, - "POPULARITY": 10.1, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)cc1I))C(=O)O", - "INCHIKEY": "BMBZSHPNHVPCNG-QMMMGPOBSA-N" + "SMILES": "N[C@@H](c1(cccc(O)c1))C(=O)O", + "INCHIKEY": "DQLYTFPAEVJTFM-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ac7c", - "FULL_NAME": "1-aminocycloheptane-1-carboxylic acid", - "IUPAC_CONDENSED": "Ac7c", - "IUPAC": "1-aminocycloheptanecarboxylic acid", + "PQ_SYMBOL": "Phg_3OMe", + "FULL_NAME": "3-Methoxy-L-Phenylglycine", + "IUPAC_CONDENSED": "Phg(3-OMe)", + "IUPAC": "(2S)-2-amino-2-(3-methoxyphenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 157.21300000000002, - "LOGP": 1.1227, - "TPSA": 63.32000000000001, - "POPULARITY": 17.2, + "MOL_WT": 181.19099999999997, + "LOGP": 0.7796000000000001, + "TPSA": 72.55, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "NC1(CCCCCC1)C(=O)O", - "INCHIKEY": "IINRZEIPFQHEAP-UHFFFAOYSA-N" + "SMILES": "N[C@@H](c1(cccc(OC)c1))C(=O)O", + "INCHIKEY": "UMKVNPOZWRHJPM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Abu_cHex", - "FULL_NAME": "(2R)-2-amino-4-cyclohexylbutanoic acid", - "IUPAC_CONDENSED": "D-Abu(cHex)", - "IUPAC": "(2R)-2-amino-4-cyclohexylbutanoic acid", + "PQ_SYMBOL": "Phg_4Br", + "FULL_NAME": "(S)-2-amino-2-(4-bromophenyl)acetic acid", + "IUPAC_CONDENSED": "Phg(4-Br)", + "IUPAC": "(2S)-2-amino-2-(4-bromophenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 185.267, - "LOGP": 1.7588, + "ANALOG": "X", + "MOL_WT": 230.06099999999998, + "LOGP": 1.5335, "TPSA": 63.32000000000001, - "POPULARITY": 13.4, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC1(CCCCC1))C(=O)O", - "INCHIKEY": "MXHKOHWUQAULOV-SECBINFHSA-N" + "SMILES": "N[C@@H](c1(ccc(Br)cc1))C(=O)O", + "INCHIKEY": "APLQICUORRMFHY-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Tyr_3CO2H", - "FULL_NAME": "L-3-Carboxytyrosine", - "IUPAC_CONDENSED": "Tyr(3-CO2H)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-hydroxybenzene-1-carboxylic acid", + "PQ_SYMBOL": "Phg_4Cl", + "FULL_NAME": "L-4-Chlorophenylglycine", + "IUPAC_CONDENSED": "Phg(4-Cl)", + "IUPAC": "(2S)-2-amino-2-(4-chlorophenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 225.19999999999996, - "LOGP": 0.04479999999999984, - "TPSA": 120.85000000000001, - "POPULARITY": 7.4, + "ANALOG": "X", + "MOL_WT": 185.60999999999999, + "LOGP": 1.4244, + "TPSA": 63.32000000000001, + "POPULARITY": 13.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)C(=O)O))C(=O)O", - "INCHIKEY": "AZXBADPWXOWMKQ-ZETCQYMHSA-N" + "SMILES": "N[C@@H](c1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "QGJGBYXRJVIYGA-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "aMeAbu_vinyl", - "FULL_NAME": "(2S)-2-amino-2-methylhex-5-enoic acid", - "IUPAC_CONDENSED": "aMeAbu(vinyl)", - "IUPAC": "(2S)-2-amino-2-methylhex-5-enoic acid", + "PQ_SYMBOL": "Phg_4F", + "FULL_NAME": "(2S)-2-amino-2-(4-fluorophenyl)acetic acid", + "IUPAC_CONDENSED": "Phg(4-F)", + "IUPAC": "(2S)-2-amino-2-(4-fluorophenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.7545999999999999, + "ANALOG": "X", + "MOL_WT": 169.15499999999997, + "LOGP": 0.9101000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 11.1, + "POPULARITY": 10.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCC=C)C(=O)O", - "INCHIKEY": "OQVMALDNOMXRAP-ZETCQYMHSA-N" + "SMILES": "N[C@@H](c1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "JKFYKCYQEWQPTM-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Npentyl-G", - "FULL_NAME": "2-(pentylamino)acetic acid", - "IUPAC_CONDENSED": "pentyl-Gly", - "IUPAC": "2-(pentylamino)acetic acid", + "PQ_SYMBOL": "Phg_4OMe", + "FULL_NAME": "4-Methoxy-L-Phenylglycine", + "IUPAC_CONDENSED": "nTyr(Me)", + "IUPAC": "(2S)-2-amino-2-(4-methoxyphenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 145.202, - "LOGP": 0.8507999999999998, - "TPSA": 49.33, - "POPULARITY": 21.3, + "ANALOG": "X", + "MOL_WT": 181.19099999999997, + "LOGP": 0.7796000000000001, + "TPSA": 72.55, + "POPULARITY": 10.2, "PROTECTED": "TRUE", - "SMILES": "N(CCCCC)CC(=O)O", - "INCHIKEY": "AHLFJIALFLSDAQ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](c1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "GXUAKXUIILGDKW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_2Me", - "FULL_NAME": "(2S)-2-amino-3-[4-(2-methylphenyl)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(2-Me))", - "IUPAC": "(2S)-2-amino-3-(4-(2-methylphenyl)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 255.31699999999998, - "LOGP": 2.6164200000000006, - "TPSA": 63.32000000000001, - "POPULARITY": 13.6, + "PQ_SYMBOL": "Pht-Phe", + "FULL_NAME": "(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "Pht-Phe", + "IUPAC": "(2S)-2-(7,9-dioxo-8-azabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl)-3-phenylpropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 295.29400000000004, + "LOGP": 1.9785000000000001, + "TPSA": 74.68, + "POPULARITY": 7.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2C)))C(=O)O", - "INCHIKEY": "UTGOGZMACBMWOF-HNNXBMFYSA-N" + "SMILES": "c3cc2C(=O)N(C(=O)c2cc3)[C@@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "VAYRSTHMTWUHGE-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Nbut3enyl-G", - "FULL_NAME": "2-(but-3-enylamino)acetic acid", - "IUPAC_CONDENSED": "but-3-enyl-Gly", - "IUPAC": "2-((but-3-en-1-yl)amino)acetic acid", + "PQ_SYMBOL": "Pip", + "FULL_NAME": "L-Pipecolic acid, L-Homoproline", + "IUPAC_CONDENSED": "Pip", + "IUPAC": "(2S)-piperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", + "ANALOG": "Pro", "MOL_WT": 129.15900000000002, - "LOGP": 0.23670000000000008, + "LOGP": 0.2131, "TPSA": 49.33, - "POPULARITY": 16.3, + "POPULARITY": 45.3, "PROTECTED": "TRUE", - "SMILES": "N(CCC=C)CC(=O)O", - "INCHIKEY": "WVFFPDNNNZJDQR-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](CCCC1)C(=O)O", + "INCHIKEY": "HXEACLLIILLPRG-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Arg_cPr", - "FULL_NAME": "(2S)-2-amino-5-[[amino-(cyclopropylamino)methylidene]amino]pentanoic acid", - "IUPAC_CONDENSED": "Arg(cPr)", - "IUPAC": "(2S)-2-amino-5-(((cyclopropylamino)(imino)methyl)amino)pentanoic acid", + "PQ_SYMBOL": "Pip-OMe", + "FULL_NAME": "D-Pipecolic acid methyl ester", + "IUPAC_CONDENSED": "Pip-OMe", + "IUPAC": "methyl (2S)-piperidine-2-carboxylate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.3014999999999999, + "TPSA": 38.33, + "POPULARITY": 11.1, + "PROTECTED": "TRUE", + "SMILES": "N1[C@@H](CCCC1)C(=O)OC", + "INCHIKEY": "CXQTTWVBUDFUNO-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "Pip_3ROH", + "FULL_NAME": "(2S,3R)-3-hydroxypiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pip(3R-OH)", + "IUPAC": "(2S,3R)-3-hydroxypiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 214.26899999999998, - "LOGP": -0.5451299999999988, - "TPSA": 111.23, - "POPULARITY": 4.8, + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.8161000000000005, + "TPSA": 69.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC(=N)NC1(CC1))C(=O)O", - "INCHIKEY": "HXGYVYKZSPFEOY-ZETCQYMHSA-N" + "SMILES": "N1[C@@H]([C@H](O)CCC1)C(=O)O", + "INCHIKEY": "FDMYUQHVJYNDLI-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Leu_45dehydro", - "FULL_NAME": "(2S)-2-amino-4-methylpent-4-enoic acid", - "IUPAC_CONDENSED": "Leu(4,5-dehydro)", - "IUPAC": "(2S)-2-amino-4-methylpent-4-enoic acid", + "PQ_SYMBOL": "Pip_3SOH_4ROH", + "FULL_NAME": "rac-(2R,3R,4S)-3,4-dihydroxypiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pip(3S-OH,4R-OH)", + "IUPAC": "(2S,3S,4R)-3,4-dihydroxypiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 129.159, - "LOGP": 0.3645, - "TPSA": 63.32000000000001, - "POPULARITY": 16.8, + "ANALOG": "Pro", + "MOL_WT": 161.157, + "LOGP": -1.8453, + "TPSA": 89.79, + "POPULARITY": 4.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=C)C)C(=O)O", - "INCHIKEY": "PABWDKROPVYJBH-YFKPBYRVSA-N" + "SMILES": "N1[C@@H]([C@H](O)[C@H](O)CC1)C(=O)O", + "INCHIKEY": "SUCGXPHEYBRFIL-MROZADKFSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl", - "FULL_NAME": "(2S)-2-amino-3-(1H-pyrazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl)", - "IUPAC": "(2S)-2-amino-3-(1H-pyrazol-4-yl)propanoic acid", + "PQ_SYMBOL": "Pip_4ROH", + "FULL_NAME": "(2S,4R)-4-hydroxypiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pip(4R-OH)", + "IUPAC": "(2S,4R)-4-hydroxypiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 155.15699999999998, - "LOGP": -0.6359000000000001, - "TPSA": 92, - "POPULARITY": 8.2, + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.8161000000000005, + "TPSA": 69.56, + "POPULARITY": 9.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cn[nH]c1))C(=O)O", - "INCHIKEY": "CRANRHDFXPQPHR-YFKPBYRVSA-N" + "SMILES": "N1[C@@H](C[C@H](O)CC1)C(=O)O", + "INCHIKEY": "KRHNXNZBLHHEIU-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "D-Lys_iPr", - "FULL_NAME": "(2R)-2-amino-6-(propan-2-ylamino)hexanoic acid", - "IUPAC_CONDENSED": "D-Lys(iPr)", - "IUPAC": "(2R)-2-amino-6-((propan-2-yl)amino)hexanoic acid", + "PQ_SYMBOL": "Pip_4SMe", + "FULL_NAME": "(2S,4S)-4-Methylpiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pip(4S-Me)", + "IUPAC": "(2S,4S)-4-methylpiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 188.271, - "LOGP": 0.5665999999999998, - "TPSA": 75.35, - "POPULARITY": 10.5, + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC(C)C)C(=O)O", - "INCHIKEY": "CBAWNLIZBXJSFS-MRVPVSSYSA-N" + "SMILES": "N1[C@@H](C[C@@H](C)CC1)C(=O)O", + "INCHIKEY": "UQHCHLWYGMSPJC-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "Cys_Et", - "FULL_NAME": "(2R)-2-amino-3-ethylsulfanylpropanoic acid", - "IUPAC_CONDENSED": "Cys(Et)", - "IUPAC": "(2R)-2-amino-3-(ethylsulfanyl)propanoic acid", + "PQ_SYMBOL": "Pip_4SMe_5SMe", + "FULL_NAME": "rac-(2R,4R,5R)-4,5-dimethylpiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pip(4S-Me,5S-Me)", + "IUPAC": "(2S,4S,5S)-4,5-dimethylpiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 149.215, - "LOGP": 0.1513999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 28.8, + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.7051000000000001, + "TPSA": 49.33, + "POPULARITY": 8.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCC)C(=O)O", - "INCHIKEY": "ULXKXLZEOGLCRJ-BYPYZUCNSA-N" + "SMILES": "N1[C@@H](C[C@H](C)[C@H](C)C1)C(=O)O", + "INCHIKEY": "VZXBDUPJXSQPSB-XVMARJQXSA-N" }, { - "PQ_SYMBOL": "Abu_CF3", - "FULL_NAME": "(2S)-2-amino-5,5,5-trifluoropentanoic acid", - "IUPAC_CONDENSED": "Abu(CF3)", - "IUPAC": "(2S)-2-amino-5,5,5-trifluoropentanoic acid", + "PQ_SYMBOL": "Pip_4SOH", + "FULL_NAME": "(2S,4S)-4-Hydroxypiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pip(4S-OH)", + "IUPAC": "(2S,4S)-4-hydroxypiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 171.11800000000002, - "LOGP": 0.7407999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 13.5, + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.8161000000000005, + "TPSA": 69.56, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N1[C@@H](C[C@@H](O)CC1)C(=O)O", + "INCHIKEY": "KRHNXNZBLHHEIU-WHFBIAKZSA-N" + }, + { + "PQ_SYMBOL": "Pip_4carbonyl", + "FULL_NAME": "4-OXO-L-PIPECOLIC ACID", + "IUPAC_CONDENSED": "Pip(4-carbonyl)", + "IUPAC": "(2S)-4-oxopiperidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 143.142, + "LOGP": -0.6079000000000006, + "TPSA": 66.4, + "POPULARITY": 20.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(F)(F)F)C(=O)O", - "INCHIKEY": "KTZZIDWVKLDWBF-VKHMYHEASA-N" + "SMILES": "N1[C@@H](CC(=O)CC1)C(=O)O", + "INCHIKEY": "UAISREBYDOFHJY-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "NMe-Ac5c", - "FULL_NAME": "methyl 1-amino-1-carboxycyclopentane", - "IUPAC_CONDENSED": "Me-Ac5c", - "IUPAC": "1-(methylamino)cyclopentanecarboxylic acid", + "PQ_SYMBOL": "Pip_5RMe", + "FULL_NAME": "rac-(2R,5S)-5-methylpiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pip(5R-Me)", + "IUPAC": "(2S,5R)-5-methylpiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", + "ANALOG": "Pro", "MOL_WT": 143.186, - "LOGP": 0.6032, + "LOGP": 0.4591, "TPSA": 49.33, - "POPULARITY": 16.1, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)C1(CCCC1)C(=O)O", - "INCHIKEY": "HENGJKIYGDMCLP-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](CC[C@@H](C)C1)C(=O)O", + "INCHIKEY": "JYWQLXDCNQQXGO-RITPCOANSA-N" }, { - "PQ_SYMBOL": "aMePhe_26diF", - "FULL_NAME": "(2S)-2-amino-3-(2,6-difluorophenyl)-2-methylpropanoic acid", - "IUPAC_CONDENSED": "aMePhe(2,6-diF)", - "IUPAC": "(2S)-2-amino-2-((2,6-difluorophenyl)methyl)propanoic acid", + "PQ_SYMBOL": "Pip_5ROH", + "FULL_NAME": "trans-5-Hydroxy-L-pipecolic acid", + "IUPAC_CONDENSED": "Pip(5R-OH)", + "IUPAC": "(2S,5R)-5-hydroxypiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999998, - "LOGP": 1.3093, - "TPSA": 63.32000000000001, - "POPULARITY": 11.4, + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.8161000000000005, + "TPSA": 69.56, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(Cc1(c(F)cccc1F))C(=O)O", - "INCHIKEY": "WEWMIQSBLMNNMQ-JTQLQIEISA-N" + "SMILES": "N1[C@@H](CC[C@@H](O)C1)C(=O)O", + "INCHIKEY": "RKEYKDXXZCICFZ-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Phe_4EtO2H", - "FULL_NAME": "(2S)-2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Phe(4-EtO2H)", - "IUPAC": "(2S)-2-amino-3-(4-(2-hydroxy-2-oxoethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Pip_5SOH", + "FULL_NAME": "(2S,5S)-5-Hydroxypiperidine-2-carboxylic Acid", + "IUPAC_CONDENSED": "Pip(5S-OH)", + "IUPAC": "(2S,5S)-5-hydroxypiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999995, - "LOGP": 0.26809999999999967, - "TPSA": 100.62000000000002, - "POPULARITY": 18.4, + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.8161000000000005, + "TPSA": 69.56, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CC(=O)O))C(=O)O", - "INCHIKEY": "LJHYWUVYIKCPGU-VIFPVBQESA-N" + "SMILES": "N1[C@@H](CC[C@H](O)C1)C(=O)O", + "INCHIKEY": "RKEYKDXXZCICFZ-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Trp_OMe", - "FULL_NAME": "(2S)-2-amino-3-(1-methoxyindol-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Trp(OMe)", - "IUPAC": "(2S)-2-amino-3-(1-methoxy-1H-indol-3-yl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 234.255, - "LOGP": 0.6540999999999995, - "TPSA": 77.48, - "POPULARITY": 12.8, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](Cc1(cn(OC)c2(ccccc12)))C(=O)O", - "INCHIKEY": "ZZKJLERBXNLMTR-JTQLQIEISA-N" + "PQ_SYMBOL": "Pip_6carbonyl", + "FULL_NAME": "(2S)-6-oxopiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pip(6-carbonyl)", + "IUPAC": "(2S)-6-oxopiperidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 143.142, + "LOGP": -0.2602999999999998, + "TPSA": 66.4, + "POPULARITY": 14.7, + "PROTECTED": "TRUE", + "SMILES": "C1C(=O)N[C@@H](CC1)C(=O)O", + "INCHIKEY": "FZXCPFJMYOQZCA-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Tyr_35diI", - "FULL_NAME": "(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(3,5-diI)", - "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid", + "PQ_SYMBOL": "Pip_g_gdiF", + "FULL_NAME": "(2S)-4,4-difluoropiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pip(g,g-diF)", + "IUPAC": "(2S)-4,4-difluoropiperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 432.98300000000006, - "LOGP": 1.5557999999999998, - "TPSA": 83.55, - "POPULARITY": 29.9, + "ANALOG": "Pro", + "MOL_WT": 165.139, + "LOGP": 0.4583000000000001, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(I)c(O)c(I)c1))C(=O)O", - "INCHIKEY": "NYPYHUZRZVSYKL-ZETCQYMHSA-N" + "SMILES": "N1[C@@H](CC(F)(F)CC1)C(=O)O", + "INCHIKEY": "GEKRVNGNCNQGJM-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "NcHexCH2-G", - "FULL_NAME": "2-(cyclohexylmethylamino)acetic acid", - "IUPAC_CONDENSED": "cHexCH2-Gly", - "IUPAC": "2-(cyclohexylmethylamino)acetic acid", + "PQ_SYMBOL": "Piv", + "FULL_NAME": "PIVALIC ACID", + "IUPAC_CONDENSED": "Piv", + "IUPAC": "2,2-dimethylpropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 102.13299999999998, + "LOGP": 1.1171, + "TPSA": 37.3, + "POPULARITY": 24.2, + "PROTECTED": "FALSE", + "SMILES": "CC(C)(C)C(=O)O", + "INCHIKEY": "IUGYQRQAERSCNH-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "PrSO2-D-Thr", + "FULL_NAME": "N-(propylsulfonyl)-D-threonine", + "IUPAC_CONDENSED": "PrSO2-D-Thr", + "IUPAC": "(2R,3S)-3-hydroxy-2-propylsulfonylaminobutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 225.266, + "LOGP": -0.8501999999999996, + "TPSA": 103.7, + "POPULARITY": 1.6, + "PROTECTED": "FALSE", + "SMILES": "CCCS(=O)(=O)N[C@H]([C@@H](O)C)C(=O)O", + "INCHIKEY": "ZTJRRQPXOMIKLP-NTSWFWBYSA-N" + }, + { + "PQ_SYMBOL": "Pra", + "FULL_NAME": "propargylglycine", + "IUPAC_CONDENSED": "Pra", + "IUPAC": "(2S)-2-aminopent-4-ynoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 171.24, - "LOGP": 1.2409000000000001, - "TPSA": 49.33, - "POPULARITY": 17.6, + "ANALOG": "Val", + "MOL_WT": 113.11599999999997, + "LOGP": -0.5784000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 23.2, "PROTECTED": "TRUE", - "SMILES": "N(CC1(CCCCC1))CC(=O)O", - "INCHIKEY": "XQMXBAOAYVXFPQ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CC#C)C(=O)O", + "INCHIKEY": "DGYHPLMPMRKMPD-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Nallyl-G", - "FULL_NAME": "2-(prop-2-enylamino)acetic acid", - "IUPAC_CONDENSED": "allyl-Gly", - "IUPAC": "2-((prop-2-en-1-yl)amino)acetic acid", + "PQ_SYMBOL": "Pra_Me", + "FULL_NAME": "(2S)-2-azanylhex-4-ynoic acid", + "IUPAC_CONDENSED": "Pra(Me)", + "IUPAC": "(2S)-2-aminohex-4-ynoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 115.13199999999999, - "LOGP": -0.15340000000000026, - "TPSA": 49.33, - "POPULARITY": 23.3, + "ANALOG": "Leu", + "MOL_WT": 127.14299999999997, + "LOGP": -0.18829999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 10.2, "PROTECTED": "TRUE", - "SMILES": "N(CC=C)CC(=O)O", - "INCHIKEY": "YVWGGGZYGSZDKW-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CC#CC)C(=O)O", + "INCHIKEY": "VDWGCMRALYSYJV-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Pro_3SOH", - "FULL_NAME": "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(3S-OH)", - "IUPAC": "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Pra_tBu", + "FULL_NAME": "(2S)-2-amino-6,6-dimethylhept-4-ynoic acid", + "IUPAC_CONDENSED": "Pra(tBu)", + "IUPAC": "(2S)-2-amino-6,6-dimethylhept-4-ynoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 131.13100000000003, - "LOGP": -1.2062000000000004, - "TPSA": 69.56, - "POPULARITY": 35.3, + "ANALOG": "X", + "MOL_WT": 169.224, + "LOGP": 0.8378999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H]([C@@H](O)CC1)C(=O)O", - "INCHIKEY": "BJBUEDPLEOHJGE-IMJSIDKUSA-N" + "SMILES": "N[C@@H](CC#CC(C)(C)C)C(=O)O", + "INCHIKEY": "OURDSQVJLLVWCA-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "His_1Bn", - "FULL_NAME": "(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "His(1-Bn)", - "IUPAC": "(2S)-2-amino-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid", + "PQ_SYMBOL": "Pro-Gly", + "FULL_NAME": "(S)-prolylglycine", + "IUPAC_CONDENSED": "Pro-Gly", + "IUPAC": "2-((2S)-pyrrolidin-2-ylcarbonylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 245.282, - "LOGP": 0.8857999999999997, - "TPSA": 81.14, - "POPULARITY": 12.1, + "ANALOG": "Gly", + "MOL_WT": 172.18400000000003, + "LOGP": -1.0607999999999995, + "TPSA": 78.43, + "POPULARITY": 17.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cn(cn1)Cc2(ccccc2)))C(=O)O", - "INCHIKEY": "NMXSWQMJOZUQKY-LBPRGKRZSA-N" + "SMILES": "N(C(=O)[C@@H]1(CCCN1))CC(=O)O", + "INCHIKEY": "RNKSNIBMTUYWSH-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Cys_O3H", - "FULL_NAME": "3-sulfoalanine", - "IUPAC_CONDENSED": "Cys(O3H)", - "IUPAC": "(2R)-2-amino-3-sulfopropanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "Pro-NH2", + "FULL_NAME": "L-PROLINAMIDE", + "IUPAC_CONDENSED": "Pro-NH2", + "IUPAC": "(2S)-pyrrolidine-2-carboxamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 169.158, - "LOGP": -1.7138999999999998, - "TPSA": 117.69000000000001, - "POPULARITY": 37.8, + "MOL_WT": 114.14800000000001, + "LOGP": -0.7763000000000002, + "TPSA": 55.12, + "POPULARITY": 26.6, + "PROTECTED": "FALSE", + "SMILES": "N1[C@@H](CCC1)C(N)=O", + "INCHIKEY": "VLJNHYLEOZPXFW-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Pro-OBn", + "FULL_NAME": "L-Proline benzyl ester", + "IUPAC_CONDENSED": "Pro-OBn", + "IUPAC": "benzyl (2S)-pyrrolidine-2-carboxylate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 205.257, + "LOGP": 1.4817999999999996, + "TPSA": 38.33, + "POPULARITY": 14.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CS(=O)(=O)O)C(=O)O", - "INCHIKEY": "XVOYSCVBGLVSOL-REOHCLBHSA-N" + "SMILES": "N2[C@@H](CCC2)C(=O)OCc1ccccc1", + "INCHIKEY": "VVCLBQFBKZQOAF-NSHDSACASA-N" }, { - "PQ_SYMBOL": "D-Trp_Me", - "FULL_NAME": "N1-methyl-D-tryptophan", - "IUPAC_CONDENSED": "D-Trp(Me)", - "IUPAC": "(2R)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.1327000000000003, - "TPSA": 68.25, - "POPULARITY": 16.6, + "PQ_SYMBOL": "Pro-OMe", + "FULL_NAME": "L-Proline methyl ester", + "IUPAC_CONDENSED": "Pro-OMe", + "IUPAC": "methyl (2S)-pyrrolidine-2-carboxylate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 129.159, + "LOGP": -0.08860000000000023, + "TPSA": 38.33, + "POPULARITY": 18.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cn(C)c2(ccccc12)))C(=O)O", - "INCHIKEY": "ZADWXFSZEAPBJS-SNVBAGLBSA-N" + "SMILES": "N1[C@@H](CCC1)C(=O)OC", + "INCHIKEY": "BLWYXBNNBYXPPL-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_4NHMes", - "FULL_NAME": "(2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Phe(4-NHMes)", - "IUPAC": "(2S)-2-amino-3-(4-methylsulfonylaminophenyl)propanoic acid", + "PQ_SYMBOL": "Pro-al", + "FULL_NAME": "(2S)-pyrrolidine-2-carbaldehyde", + "IUPAC_CONDENSED": "Pro-al", + "IUPAC": "(2S)-pyrrolidine-2-carbaldehyde", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 99.133, + "LOGP": -0.0627000000000002, + "TPSA": 29.1, + "POPULARITY": 14.2, + "PROTECTED": "FALSE", + "SMILES": "N1[C@@H](CCC1)C=O", + "INCHIKEY": "JIDDDPVQQUHACU-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "Pro-ol", + "FULL_NAME": "[(2S)-pyrrolidin-2-yl]methanol", + "IUPAC_CONDENSED": "Pro-ol", + "IUPAC": "1-((2S)-pyrrolidin-2-yl)methanol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 101.149, + "LOGP": -0.26930000000000004, + "TPSA": 32.26, + "POPULARITY": 12.7, + "PROTECTED": "FALSE", + "SMILES": "N1[C@@H](CCC1)CO", + "INCHIKEY": "HVVNJUAVDAZWCB-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "ProM-17", + "FULL_NAME": "ProM-17", + "IUPAC_CONDENSED": "ProM-17", + "IUPAC": "2-((1S,4R,7R)-4-(2-methylpropyl)-2-oxo-3,10-diazabicyclo[5.3.0]dec-5-en-3-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 266.3409999999999, + "LOGP": 0.8621999999999992, + "TPSA": 69.64, + "POPULARITY": 0.3, + "PROTECTED": "FALSE", + "SMILES": "N2[C@@H]1C(=O)N([C@@H](C=C[C@H]1CC2)CC(C)C)CC(=O)O", + "INCHIKEY": "NOUQCZCUPJZTJH-GVXVVHGQSA-N" + }, + { + "PQ_SYMBOL": "Pro_2E2Me4carboxy4oxobutenoyl", + "FULL_NAME": "1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline", + "IUPAC_CONDENSED": "Pro(2E-2Me-4-carboxy-4-oxobutenoyl)", + "IUPAC": "(3E)-4-((2S)-2-((hydroxy)carbonyl)pyrrolidin-1-yl)-2-oxopent-3-enoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 227.21599999999995, + "LOGP": 0.09289999999999993, + "TPSA": 94.91000000000001, + "POPULARITY": 3.3, + "PROTECTED": "FALSE", + "SMILES": "OC(=O)C(=O)/C=C(\\C)N1CCC[C@H]1C(=O)O", + "INCHIKEY": "BJLIRDLXPUFPLT-XPPMVYLVSA-N" + }, + { + "PQ_SYMBOL": "Pro_34dehydro", + "FULL_NAME": "(3,4)-Dehydro-L-Proline", + "IUPAC_CONDENSED": "Pro(3,4-dehydro)", + "IUPAC": "(2S)-2,5-dihydro-1H-pyrrole-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 258.2989999999999, - "LOGP": 0.012499999999999678, - "TPSA": 109.49, - "POPULARITY": 6.6, + "ANALOG": "Pro", + "MOL_WT": 113.116, + "LOGP": -0.4010000000000001, + "TPSA": 49.33, + "POPULARITY": 15.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)NS(=O)(=O)C))C(=O)O", - "INCHIKEY": "JCDAIQZEQLVVRT-VIFPVBQESA-N" + "SMILES": "N1[C@@H](C=CC1)C(=O)O", + "INCHIKEY": "OMGHIGVFLOPEHJ-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Phe_4CH2CO2H", - "FULL_NAME": "(2S)-2-amino-3-[4-(carboxymethoxy)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Tyr(EtO2H)", - "IUPAC": "(2S)-2-amino-3-(4-(2-hydroxy-2-oxoethoxy)phenyl)propanoic acid", + "PQ_SYMBOL": "Pro_3OH_4Me", + "FULL_NAME": "(2S)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(3-OH,4-Me)", + "IUPAC": "(2S)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 239.22699999999998, - "LOGP": 0.10439999999999972, - "TPSA": 109.85000000000001, - "POPULARITY": 9.3, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OCC(=O)O)cc1))C(=O)O", - "INCHIKEY": "ARXFMTURSPNMGH-VIFPVBQESA-N" + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.9602000000000004, + "TPSA": 69.56, + "POPULARITY": 5.2, + "PROTECTED": "FALSE", + "SMILES": "N1[C@@H](C(O)C(C)C1)C(=O)O", + "INCHIKEY": "COHFSKKGVFGDFH-QHWRUIEBSA-N" }, { - "PQ_SYMBOL": "Arg_Me_Me", - "FULL_NAME": "N3,N4-dimethylarginine", - "IUPAC_CONDENSED": "Arg(Me,Me)", - "IUPAC": "(2S)-2-amino-5-(((methylamino)(methylimino)methyl)amino)pentanoic acid", + "PQ_SYMBOL": "Pro_3RMe", + "FULL_NAME": "cis-3-Methyl-L-Proline", + "IUPAC_CONDENSED": "Pro(3R-Me)", + "IUPAC": "(2S,3R)-3-methylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 202.258, - "LOGP": -1.0266999999999982, - "TPSA": 99.74, - "POPULARITY": 12.4, + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 12.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC(=NC)NC)C(=O)O", - "INCHIKEY": "HVPFXCBJHIIJGS-LURJTMIESA-N" + "SMILES": "N1[C@@H]([C@H](C)CC1)C(=O)O", + "INCHIKEY": "CNPSFBUUYIVHAP-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Nle_Pr", - "FULL_NAME": "(2S)-2-aminononanoic acid", - "IUPAC_CONDENSED": "Nle(Pr)", - "IUPAC": "(2S)-2-aminononanoic acid", + "PQ_SYMBOL": "Pro_3ROH", + "FULL_NAME": "(2S,3R)-3-hydroxypyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(3R-OH)", + "IUPAC": "(2S,3R)-3-hydroxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 173.256, - "LOGP": 1.7588, - "TPSA": 63.32000000000001, - "POPULARITY": 18.9, + "ANALOG": "Pro", + "MOL_WT": 131.13100000000003, + "LOGP": -1.2062000000000004, + "TPSA": 69.56, + "POPULARITY": 10.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCCC)C(=O)O", - "INCHIKEY": "JVPFOKXICYJJSC-QMMMGPOBSA-N" + "SMILES": "N1[C@@H]([C@H](O)CC1)C(=O)O", + "INCHIKEY": "BJBUEDPLEOHJGE-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "His_2Me", - "FULL_NAME": "(2S)-2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "His(2-Me)", - "IUPAC": "(2S)-2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid", + "PQ_SYMBOL": "Pro_3RPh", + "FULL_NAME": "(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(3R-Ph)", + "IUPAC": "(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 169.184, - "LOGP": -0.32748000000000027, - "TPSA": 92, - "POPULARITY": 11.5, + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.2167, + "TPSA": 49.33, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(C)[nH]1))C(=O)O", - "INCHIKEY": "QNNKCRYTUGINFA-LURJTMIESA-N" + "SMILES": "N1[C@@H]([C@H](CC1)c2(ccccc2))C(=O)O", + "INCHIKEY": "VDEMEKSASUGYHM-ZJUUUORDSA-N" }, { - "PQ_SYMBOL": "hArg_Et_Et", - "FULL_NAME": "N6-(Bis(ethylamino)methylene)-L-lysine", - "IUPAC_CONDENSED": "hArg(Et,Et)", - "IUPAC": "(2S)-2-amino-6-(((ethylamino)(ethylimino)methyl)amino)hexanoic acid", + "PQ_SYMBOL": "Pro_3RPh_4Br", + "FULL_NAME": "(2S,3R)-3-(4-Bromophenyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(3R-Ph(4-Br))", + "IUPAC": "(2S,3R)-3-(4-bromophenyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 244.339, - "LOGP": 0.143600000000001, - "TPSA": 99.74, - "POPULARITY": 11.3, + "ANALOG": "Pro", + "MOL_WT": 270.126, + "LOGP": 1.9792, + "TPSA": 49.33, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=NCC)NCC)C(=O)O", - "INCHIKEY": "PWLYCRQCVMQUBU-VIFPVBQESA-N" + "SMILES": "N1[C@@H]([C@H](CC1)c2(ccc(Br)cc2))C(=O)O", + "INCHIKEY": "HKTPZQQFRAKQTF-ZJUUUORDSA-N" }, { - "PQ_SYMBOL": "Ser_octanoyl", - "FULL_NAME": "(2S)-2-amino-3-octanoyloxypropanoic acid", - "IUPAC_CONDENSED": "Ser(octanoyl)", - "IUPAC": "(2S)-2-amino-3-(heptylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "Pro_3SMe", + "FULL_NAME": "Trans-3-Methyl-L-proline, 3beta-methyl-L-proline", + "IUPAC_CONDENSED": "Pro(3S-Me)", + "IUPAC": "(2S,3S)-3-methylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 231.29199999999994, - "LOGP": 1.3019999999999996, - "TPSA": 89.62, - "POPULARITY": 16.7, + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 13.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)CCCCCCC)C(=O)O", - "INCHIKEY": "QQWGFKGHHSBYPK-VIFPVBQESA-N" + "SMILES": "N1[C@@H]([C@@H](C)CC1)C(=O)O", + "INCHIKEY": "CNPSFBUUYIVHAP-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Ac8c", - "FULL_NAME": "1-aminocyclooctane-1-carboxylic acid", - "IUPAC_CONDENSED": "Ac8c", - "IUPAC": "1-aminocyclooctanecarboxylic acid", + "PQ_SYMBOL": "Pro_3SOH", + "FULL_NAME": "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(3S-OH)", + "IUPAC": "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.5128, - "TPSA": 63.32000000000001, - "POPULARITY": 10.2, + "ANALOG": "Pro", + "MOL_WT": 131.13100000000003, + "LOGP": -1.2062000000000004, + "TPSA": 69.56, + "POPULARITY": 36.4, "PROTECTED": "TRUE", - "SMILES": "NC1(CCCCCCC1)C(=O)O", - "INCHIKEY": "PJSQECUPWDUIBT-UHFFFAOYSA-N" + "SMILES": "N1[C@@H]([C@@H](O)CC1)C(=O)O", + "INCHIKEY": "BJBUEDPLEOHJGE-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "NcPr-G", - "FULL_NAME": "2-(cyclopropylamino)acetic acid", - "IUPAC_CONDENSED": "N-cPr-Gly", - "IUPAC": "2-(cyclopropylamino)acetic acid", + "PQ_SYMBOL": "Pro_3SOMe", + "FULL_NAME": "(2S,3S)-3-Methoxypyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(3S-OMe)", + "IUPAC": "(2S,3S)-3-methoxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 115.13199999999999, - "LOGP": -0.17700000000000032, - "TPSA": 49.33, - "POPULARITY": 14.5, + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C1(CC1))CC(=O)O", - "INCHIKEY": "DXQCCQKRNWMECV-UHFFFAOYSA-N" + "SMILES": "N1[C@@H]([C@@H](OC)CC1)C(=O)O", + "INCHIKEY": "NIKRPQUOBKTPNA-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "NPr-G", - "FULL_NAME": "2-(propylamino)acetic acid", - "IUPAC_CONDENSED": "Pr-Gly", - "IUPAC": "2-(propylamino)acetic acid", + "PQ_SYMBOL": "Pro_3SPh", + "FULL_NAME": "(2S,3S)-3-phenylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(3S-Ph)", + "IUPAC": "(2S,3S)-3-phenylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 117.14799999999998, - "LOGP": 0.07059999999999994, + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.2167, "TPSA": 49.33, - "POPULARITY": 24.5, + "POPULARITY": 8.9, "PROTECTED": "TRUE", - "SMILES": "N(CCC)CC(=O)O", - "INCHIKEY": "BHUGZIJOVAVBOQ-UHFFFAOYSA-N" + "SMILES": "N1[C@@H]([C@@H](CC1)c2(ccccc2))C(=O)O", + "INCHIKEY": "VDEMEKSASUGYHM-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "Phe_4ureido", - "FULL_NAME": "(2S)-2-amino-3-[4-(carbamoylamino)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Phe(4-ureido)", - "IUPAC": "(2S)-2-amino-3-(4-(carbamoylamino)phenyl)propanoic acid", + "PQ_SYMBOL": "Pro_3StBu", + "FULL_NAME": "(2S,3S)-3-(2,2-Dimethylpropyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(3S-tBu)", + "IUPAC": "(2S,3S)-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.23199999999994, - "LOGP": 0.1316, - "TPSA": 118.44000000000001, - "POPULARITY": 12.5, + "ANALOG": "Pro", + "MOL_WT": 185.267, + "LOGP": 1.4852999999999998, + "TPSA": 49.33, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=O)N))C(=O)O", - "INCHIKEY": "ZTAKYRNNPKFXGS-QMMMGPOBSA-N" + "SMILES": "N1[C@@H]([C@H](CC1)CC(C)(C)C)C(=O)O", + "INCHIKEY": "VAFYEERAXDEFTA-SFYZADRCSA-N" }, { - "PQ_SYMBOL": "Hyp_Ph", - "FULL_NAME": "(2S,4R)-4-phenoxypyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Hyp(Ph)", - "IUPAC": "(2S,4R)-4-phenoxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Pro_44diF", + "FULL_NAME": "4,4-difluoro-L-Proline", + "IUPAC_CONDENSED": "Pro(4,4-diF)", + "IUPAC": "(2S)-4,4-difluoropyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 207.22899999999998, - "LOGP": 0.8805000000000001, - "TPSA": 58.56, - "POPULARITY": 8.9, + "MOL_WT": 151.11200000000002, + "LOGP": 0.06819999999999976, + "TPSA": 49.33, + "POPULARITY": 8.7, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](C[C@@H](Oc1(ccccc1))C2)C(=O)O", - "INCHIKEY": "RWSHAZYNUOFZMI-ZJUUUORDSA-N" + "SMILES": "N1[C@@H](CC(F)(F)C1)C(=O)O", + "INCHIKEY": "ZPBIYZHGBPBZCK-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Pro_4RN3", - "FULL_NAME": "(2S,4R)-4-azidopyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(4R-N3)", - "IUPAC": "(2S,4R)-4-azidopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Pro_44diMe", + "FULL_NAME": "(2S)-4,4-dimethylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4,4-diMe)", + "IUPAC": "(2S)-4,4-dimethylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 156.14500000000004, - "LOGP": -0.05672000000000038, - "TPSA": 91.58, - "POPULARITY": 7.2, + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 14.3, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](C1)[N-][N+]#N)C(=O)O", - "INCHIKEY": "PPRFZPZRQYPCER-DMTCNVIQSA-N" + "SMILES": "N1[C@@H](CC(C)(C)C1)C(=O)O", + "INCHIKEY": "BDNWSJQJILLEBS-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phg_2Cl", - "FULL_NAME": "(2S)-2-amino-2-(2-chlorophenyl)acetic acid", - "IUPAC_CONDENSED": "Phg(2-Cl)", - "IUPAC": "(2S)-2-amino-2-(2-chlorophenyl)acetic acid", + "PQ_SYMBOL": "Pro_4RCO2H", + "FULL_NAME": "L-trans-Pyrrolidine-2,4-dicarboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-CO2H)", + "IUPAC": "(2S,4R)-pyrrolidine-2,4-dicarboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 185.60999999999996, - "LOGP": 1.4244, - "TPSA": 63.32000000000001, - "POPULARITY": 14, + "ANALOG": "Pro", + "MOL_WT": 159.141, + "LOGP": -0.8663000000000001, + "TPSA": 86.63000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1Cl))C(=O)O", - "INCHIKEY": "LMIZLNPFTRQPSF-ZETCQYMHSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)C(=O)O)C(=O)O", + "INCHIKEY": "NRSBQSJHFYZIPH-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "D-Ala_pyrazin2yl", - "FULL_NAME": "(2R)-2-amino-3-pyrazin-2-ylpropanoic acid", - "IUPAC_CONDENSED": "D-Ala(pyrazin-2-yl)", - "IUPAC": "(2R)-2-amino-3-(pyrazin-2-yl)propanoic acid", + "PQ_SYMBOL": "Pro_4RF", + "FULL_NAME": "trans-4-Fluoro-L-Proline", + "IUPAC_CONDENSED": "Pro(4R-F)", + "IUPAC": "(2S,4R)-4-fluoropyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 167.16799999999998, - "LOGP": -0.569, - "TPSA": 89.10000000000001, - "POPULARITY": 9.5, + "ANALOG": "Pro", + "MOL_WT": 133.122, + "LOGP": -0.22900000000000015, + "TPSA": 49.33, + "POPULARITY": 23.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cnccn1))C(=O)O", - "INCHIKEY": "JNNCNURVELPUNP-ZCFIWIBFSA-N" + "SMILES": "N1[C@@H](C[C@@H](F)C1)C(=O)O", + "INCHIKEY": "ZIWHMENIDGOELV-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "Phe_bSMe", - "FULL_NAME": "(2S,3S)-2-amino-3-phenylbutanoic acid", - "IUPAC_CONDENSED": "Phe(bS-Me)", - "IUPAC": "(2S,3S)-2-amino-3-phenylbutanoic acid", + "PQ_SYMBOL": "Pro_4RMe", + "FULL_NAME": "(4R)-4-methyl-L-proline", + "IUPAC_CONDENSED": "Pro(4R-Me)", + "IUPAC": "(2S,4R)-4-methylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", 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"N[C@@H](CCCCCCCCC)C(=O)O", - "INCHIKEY": "HASUJDLTAYUWCO-JTQLQIEISA-N" + "SMILES": "N1[C@@H](C[C@@H](CO)C1)C(=O)O", + "INCHIKEY": "CISMGNUPDUKNQK-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "aMeNle_vinyl", - "FULL_NAME": "(2S)-2-amino-2-methyloct-7-enoic acid", - "IUPAC_CONDENSED": "aMeNle(vinyl)", - "IUPAC": "(2S)-2-amino-2-methyloct-7-enoic acid", + "PQ_SYMBOL": "Pro_4RN3", + "FULL_NAME": "(2S,4R)-4-azidopyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-N3)", + "IUPAC": "(2S,4R)-4-azidopyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.5348, - "TPSA": 63.32000000000001, - "POPULARITY": 8.5, + "ANALOG": "Pro", + "MOL_WT": 156.14500000000004, + "LOGP": -0.05672000000000038, + "TPSA": 91.58, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCCCC=C)C(=O)O", - "INCHIKEY": "LZZHLUIHALMSMF-VIFPVBQESA-N" + "SMILES": "N1[C@@H](C[C@H](C1)[N-][N+]#N)C(=O)O", + "INCHIKEY": "PPRFZPZRQYPCER-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "D-Pra", - "FULL_NAME": "(2R)-2-aminopent-4-ynoic acid", - "IUPAC_CONDENSED": "D-Pra", - "IUPAC": "(2R)-2-aminopent-4-ynoic acid", + "PQ_SYMBOL": "Pro_4RNHAc", + "FULL_NAME": "(2S,4R)-4-acetamidopyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-NHAc)", + "IUPAC": "(2S,4R)-4-acetamidopyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 113.11599999999997, - "LOGP": -0.5784000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 14.8, + "ANALOG": "Pro", + "MOL_WT": 172.184, + "LOGP": -1.0623999999999993, + "TPSA": 78.42999999999999, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC#C)C(=O)O", - "INCHIKEY": "DGYHPLMPMRKMPD-SCSAIBSYSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)NC(=O)C)C(=O)O", + "INCHIKEY": "VPBHJVNVTZAFLN-RITPCOANSA-N" }, { - "PQ_SYMBOL": "4-thia-Pip", - "FULL_NAME": "(3S)-thiomorpholine-3-carboxylic acid", - "IUPAC_CONDENSED": "4-thia-Pip", - "IUPAC": "(3S)-thiomorpholine-3-carboxylic acid", + "PQ_SYMBOL": "Pro_4RNHMe", + "FULL_NAME": "(2S,4R)-4-(methylamino)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-NHMe)", + "IUPAC": "(2S,4R)-4-(methylamino)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 147.199, - "LOGP": -0.22400000000000003, - "TPSA": 49.33, - "POPULARITY": 9.5, + "MOL_WT": 144.174, + "LOGP": -0.9790999999999992, + "TPSA": 61.36, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CSCC1)C(=O)O", - "INCHIKEY": "JOKIQGQOKXGHDV-SCSAIBSYSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)NC)C(=O)O", + "INCHIKEY": "QUIYGOLXUFVTHU-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Abu_tetrazol5yl", - "FULL_NAME": "(2S)-2-amino-4-(2H-tetrazol-5-yl)butanoic acid", - "IUPAC_CONDENSED": "Abu(tetrazol-5-yl)", - "IUPAC": "(2S)-2-amino-4-(1H-tetrazol-5-yl)butanoic acid", + "PQ_SYMBOL": "Pro_4RNMe2", + "FULL_NAME": "(2S,4R)-4-(Dimethylamino)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-NMe2)", + "IUPAC": "(2S,4R)-4-(dimethylamino)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 171.16000000000003, - "LOGP": -1.4558000000000002, - "TPSA": 117.77999999999999, - "POPULARITY": 11, + "ANALOG": "Pro", + "MOL_WT": 158.20100000000002, + "LOGP": -0.6369, + "TPSA": 52.57000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(nnn[nH]1))C(=O)O", - "INCHIKEY": "DXFDIQNGJWQJGA-VKHMYHEASA-N" + "SMILES": "N1[C@@H](C[C@H](C1)N(C)C)C(=O)O", + "INCHIKEY": "TYSMGLNAVKBLPB-RITPCOANSA-N" }, { - "PQ_SYMBOL": "Phe_24diF", - "FULL_NAME": "(2S)-2-amino-3-(2,4-difluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,4-diF)", - "IUPAC": "(2S)-2-amino-3-(2,4-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Pro_4RNMe3", + "FULL_NAME": "Pro(4R-NMe3+)", + "IUPAC_CONDENSED": "Pro(4R-NMe3+)", + "IUPAC": "(2S,4R)-4-(trimethylammonio)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, - "TPSA": 63.32000000000001, - "POPULARITY": 12.2, + "ANALOG": "Pro", + "MOL_WT": 173.236, + "LOGP": -0.4922999999999998, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cc1F))C(=O)O", - "INCHIKEY": "UEFLPVKMPDEMFW-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)[N+](C)(C)C)C(=O)O", + "INCHIKEY": "MCFWAXADWAVOAQ-RQJHMYQMSA-O" }, { - "PQ_SYMBOL": "Ala_pyrazin2yl", - "FULL_NAME": "(2S)-2-amino-3-pyrazin-2-ylpropanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazin-2-yl)", - "IUPAC": "(2S)-2-amino-3-(pyrazin-2-yl)propanoic acid", + "PQ_SYMBOL": "Pro_4RPh", + "FULL_NAME": "(4R)-4-Phenyl-L-proline", + "IUPAC_CONDENSED": "Pro(4R-Ph)", + "IUPAC": "(2S,4R)-4-phenylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 167.16799999999998, - "LOGP": -0.569, - "TPSA": 89.10000000000001, - "POPULARITY": 8.9, + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.2167, + "TPSA": 49.33, + "POPULARITY": 9.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnccn1))C(=O)O", - "INCHIKEY": "JNNCNURVELPUNP-LURJTMIESA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)c2(ccccc2))C(=O)O", + "INCHIKEY": "JHHOFXBPLJDHOR-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "NMeOEt-G", - "FULL_NAME": "2-(2-methoxyethylamino)acetic acid", - "IUPAC_CONDENSED": "MeOEt-Gly", - "IUPAC": "2-((2-methoxyethyl)amino)acetic acid", + "PQ_SYMBOL": "Pro_4RSH", + "FULL_NAME": "(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-SH)", + "IUPAC": "(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 133.147, - "LOGP": -0.6929999999999998, - "TPSA": 58.56, - "POPULARITY": 21.9, + "ANALOG": "Pro", + "MOL_WT": 147.199, + "LOGP": -0.2687, + "TPSA": 49.33, + "POPULARITY": 14.6, "PROTECTED": "TRUE", - "SMILES": "N(CCOC)CC(=O)O", - "INCHIKEY": "RHLQNMMWMDYKFY-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](C[C@@H](S)C1)C(=O)O", + "INCHIKEY": "OYNANFOWNSGDJL-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "NcHex-G", - "FULL_NAME": "2-(cyclohexylamino)acetic acid", - "IUPAC_CONDENSED": "N-cHex-Gly", - "IUPAC": "2-(cyclohexylamino)acetic acid", + "PQ_SYMBOL": "Pro_4RSMe", + "FULL_NAME": "(2S,4R)-4-(Methylthio)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-SMe)", + "IUPAC": "(2S,4R)-4-(methylsulfanyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 157.21300000000002, - "LOGP": 0.9932999999999998, + "ANALOG": "Pro", + "MOL_WT": 161.226, + "LOGP": 0.16450000000000004, "TPSA": 49.33, - "POPULARITY": 20.1, + "POPULARITY": 10.2, "PROTECTED": "TRUE", - "SMILES": "N(C1(CCCCC1))CC(=O)O", - "INCHIKEY": "OQMYZVWIXPPDDE-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)SC)C(=O)O", + "INCHIKEY": "KZLPQCNSZCKHAI-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Ala_CN", - "FULL_NAME": "(2S)-2-amino-3-cyanopropanoic acid", - "IUPAC_CONDENSED": "Ala(CN)", - "IUPAC": "(2S)-2-amino-3-cyanopropanoic acid", + "PQ_SYMBOL": "Pro_4RSO2Me", + "FULL_NAME": "(2S,4R)-4-methanesulfonylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-SO2Me)", + "IUPAC": "(2S,4R)-4-(methylsulfonyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 114.10399999999998, - "LOGP": -0.6880200000000001, - "TPSA": 87.11, - "POPULARITY": 14.1, + "ANALOG": "Pro", + "MOL_WT": 193.224, + "LOGP": -1.1538999999999995, + "TPSA": 83.47, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC#N)C(=O)O", - "INCHIKEY": "BXRLWGXPSRYJDZ-VKHMYHEASA-N" + "SMILES": "N1[C@@H](C[C@H](C1)S(=O)(=O)C)C(=O)O", + "INCHIKEY": "ACFIWZSICYETQK-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Phe_SO3H", - "FULL_NAME": "(2S)-2-amino-3-(4-sulfophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(SO3H)", - "IUPAC": "(2S)-2-amino-3-(4-sulfophenyl)propanoic acid", + "PQ_SYMBOL": "Pro_4Rallyl", + "FULL_NAME": "(2S,4R)-4-allylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-allyl)", + "IUPAC": "(2S,4R)-4-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 245.25599999999994, - "LOGP": -0.11230000000000018, - "TPSA": 117.69000000000001, - "POPULARITY": 13.2, + "ANALOG": "Pro", + "MOL_WT": 155.197, + "LOGP": 0.6251999999999998, + "TPSA": 49.33, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)S(=O)(=O)O))C(=O)O", - "INCHIKEY": "ALQIUGWFHKQQHV-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](C[C@@H](CC=C)C1)C(=O)O", + "INCHIKEY": "JMWRIQIIDLNILM-RQJHMYQMSA-N" }, { - "PQ_SYMBOL": "Tpi", - "FULL_NAME": "(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid", - "IUPAC_CONDENSED": "Tpi", - "IUPAC": "(12S)-8,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene-12-carboxylic acid", + "PQ_SYMBOL": "Pro_4Ramino", + "FULL_NAME": "(4R)-4-Amino-L-Proline", + "IUPAC_CONDENSED": "Pro(4R-amino)", + "IUPAC": "(2S,4R)-4-aminopyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 216.24, - "LOGP": 1.2668, - "TPSA": 65.12, - "POPULARITY": 30.2, + "MOL_WT": 130.14700000000002, + "LOGP": -1.2397999999999993, + "TPSA": 75.35, + "POPULARITY": 15.1, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](Cc2(c(C1)[nH]c3(ccccc23)))C(=O)O", - "INCHIKEY": "FSNCEEGOMTYXKY-JTQLQIEISA-N" + "SMILES": "N1[C@@H](C[C@@H](N)C1)C(=O)O", + "INCHIKEY": "SHINASQYHDCLEU-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "THIQ1S-1-CO2H", - "FULL_NAME": "(1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid", - "IUPAC_CONDENSED": "THIQ(1S)-1-CO2H", - "IUPAC": "(2S)-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-2-carboxylic acid", + "PQ_SYMBOL": "Pro_4RcHex", + "FULL_NAME": "(2S,4R)-4-Cyclohexylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-cHex)", + "IUPAC": "(2S,4R)-4-cyclohexylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 177.20299999999997, - "LOGP": 0.958, + "MOL_WT": 197.278, + "LOGP": 1.6294, "TPSA": 49.33, - "POPULARITY": 13.6, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](c1(ccccc1CC2))C(=O)O", - "INCHIKEY": "OXFGRWIKQDSSLY-VIFPVBQESA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)C2(CCCCC2))C(=O)O", + "INCHIKEY": "XRZWVSXEDRYQGC-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "Gly_thien2yl", - "FULL_NAME": "(2R)-2-amino-2-thiophen-2-ylacetic acid", - "IUPAC_CONDENSED": "Gly(thien-2-yl)", - "IUPAC": "(2R)-2-amino-2-(thiophen-2-yl)acetic acid", + "PQ_SYMBOL": "Pro_4Rnaphth2ylmethyl", + "FULL_NAME": "(2S,4R)-4-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-naphth-2-ylmethyl)", + "IUPAC": "(2S,4R)-4-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 157.194, - "LOGP": 0.8325000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 10.2, + "ANALOG": "Pro", + "MOL_WT": 255.317, + "LOGP": 2.4450000000000003, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccs1))C(=O)O", - "INCHIKEY": "XLMSKXASROPJNG-YFKPBYRVSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)Cc3(ccc2(ccccc2c3)))C(=O)O", + "INCHIKEY": "ZZHAJMVCKZUYEK-DOMZBBRYSA-N" }, { - "PQ_SYMBOL": "D-Tpi", - "FULL_NAME": "D-Tryptoline-3-carboxylic acid", - "IUPAC_CONDENSED": "D-Tpi", - "IUPAC": "(12R)-8,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene-12-carboxylic acid", + "PQ_SYMBOL": "Pro_4Rphenylmethyl", + "FULL_NAME": "4-benzyl-pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-phenylmethyl)", + "IUPAC": "(2S,4R)-4-benzylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 216.24, - "LOGP": 1.2668, - "TPSA": 65.12, - "POPULARITY": 12.4, + "MOL_WT": 205.257, + "LOGP": 1.2918, + "TPSA": 49.33, + "POPULARITY": 12.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](Cc2(c(C1)[nH]c3(ccccc23)))C(=O)O", - "INCHIKEY": "FSNCEEGOMTYXKY-SNVBAGLBSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)Cc2(ccccc2))C(=O)O", + "INCHIKEY": "JQVMMZMKXGQVGQ-MNOVXSKESA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_3OMe", - "FULL_NAME": "(2S)-2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(3-OMe))", - "IUPAC": "(2S)-2-amino-3-(4-(3-methoxyphenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Pro_4Rpiperidino_2oxo", + "FULL_NAME": "Pro(4R-piperidino(2-oxo))", + "IUPAC_CONDENSED": "Pro(4R-piperidino(2-oxo))", + "IUPAC": "(2S,4R)-4-(2-oxopiperidin-1-yl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 271.316, - "LOGP": 2.3166, - "TPSA": 72.55, - "POPULARITY": 8.1, + "ANALOG": "Pro", + "MOL_WT": 212.249, + "LOGP": -0.18600000000000022, + "TPSA": 69.64, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(OC)c2)))C(=O)O", - "INCHIKEY": "FREFJQVVDGOAQX-HNNXBMFYSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)N2(CCCCC2=O))C(=O)O", + "INCHIKEY": "DQVSPKKOAQEXRU-SFYZADRCSA-N" }, { - "PQ_SYMBOL": "Nhexyl-G", - "FULL_NAME": "2-(hexylamino)acetic acid", - "IUPAC_CONDENSED": "hexyl-Gly", - "IUPAC": "2-(hexylamino)acetic acid", + "PQ_SYMBOL": "Pro_4Rtriazol1yl", + "FULL_NAME": "(2S,4R)-4-(triazol-1-yl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4R-triazol-1-yl)", + "IUPAC": "(2S,4R)-4-(1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 159.229, - "LOGP": 1.2409000000000001, - "TPSA": 49.33, - "POPULARITY": 19.6, + "ANALOG": "Pro", + "MOL_WT": 182.183, + "LOGP": -0.7343000000000002, + "TPSA": 80.04, + "POPULARITY": 8.0, "PROTECTED": "TRUE", - "SMILES": "N(CCCCCC)CC(=O)O", - "INCHIKEY": "DAQPDSNNUNDKNX-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)n2(ccnn2))C(=O)O", + "INCHIKEY": "KCLIAYMWAUHSKI-RITPCOANSA-N" }, { - "PQ_SYMBOL": "D-Phe_4OBn", - "FULL_NAME": "O-Benzyl-D-tyrosine", - "IUPAC_CONDENSED": "D-Tyr(Bn)", - "IUPAC": "(2R)-2-amino-3-(4-benzyloxyphenyl)propanoic acid", + "PQ_SYMBOL": "Pro_4SCF3", + "FULL_NAME": "(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-CF3)", + "IUPAC": "(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 271.316, - "LOGP": 2.22, - "TPSA": 72.55, - "POPULARITY": 14, + "ANALOG": "Pro", + "MOL_WT": 183.12900000000002, + "LOGP": 0.6113999999999999, + "TPSA": 49.33, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(ccc(OCc1(ccccc1))cc2))C(=O)O", - "INCHIKEY": "KAFHLONDOVSENM-OAHLLOKOSA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)C(F)(F)F)C(=O)O", + "INCHIKEY": "GBECQKOJMXNJCV-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "D-hCit", - "FULL_NAME": "(2R)-2-amino-6-(carbamoylamino)hexanoic acid", - "IUPAC_CONDENSED": "D-hCit", - "IUPAC": "(2R)-2-amino-6-(carbamoylamino)hexanoic acid", + "PQ_SYMBOL": "Pro_4SCHF2", + "FULL_NAME": "(2S,4S)-4-(Difluoromethyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-CHF2)", + "IUPAC": "(2S,4S)-4-(difluoromethyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 189.215, - "LOGP": -0.7630999999999994, - "TPSA": 118.44000000000001, - "POPULARITY": 11.7, + "ANALOG": "Pro", + "MOL_WT": 165.139, + "LOGP": 0.31419999999999976, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC(=O)N)C(=O)O", - "INCHIKEY": "XIGSAGMEBXLVJJ-RXMQYKEDSA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)C(F)F)C(=O)O", + "INCHIKEY": "BOBHSOVLPJOVJG-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Phg_4F", - "FULL_NAME": "(2S)-2-amino-2-(4-fluorophenyl)acetic acid", - "IUPAC_CONDENSED": "Phg(4-F)", - "IUPAC": "(2S)-2-amino-2-(4-fluorophenyl)acetic acid", + "PQ_SYMBOL": "Pro_4SCN", + "FULL_NAME": "(2S,4S)-4-Cyanopyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-CN)", + "IUPAC": "(2S,4S)-4-cyanopyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 169.15499999999997, - "LOGP": 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"TRUE", - "SMILES": "N(Cc1(ccccc1))[C@@H](C)C(=O)O", - "INCHIKEY": "RLIHXKPTGKETCC-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)C(=O)O)C(=O)O", + "INCHIKEY": "NRSBQSJHFYZIPH-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "EtOMe-D-Gly", - "FULL_NAME": "(3R)-morpholine-3-carboxylic acid", - "IUPAC_CONDENSED": "EtOMe-D-Gly", - "IUPAC": "(3R)-morpholine-3-carboxylic acid", + "PQ_SYMBOL": "Pro_4SF", + "FULL_NAME": "cis-4-Fluoro-L-Proline", + "IUPAC_CONDENSED": "Pro(4S-F)", + "IUPAC": "(2S,4S)-4-fluoropyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 131.131, - "LOGP": -0.9406000000000001, - "TPSA": 58.56, - "POPULARITY": 12.3, + "MOL_WT": 133.122, + "LOGP": -0.22900000000000015, + "TPSA": 49.33, + "POPULARITY": 17.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](COCC1)C(=O)O", - "INCHIKEY": "JUNOWSHJELIDQP-SCSAIBSYSA-N" + "SMILES": "N1[C@@H](C[C@H](F)C1)C(=O)O", + "INCHIKEY": "ZIWHMENIDGOELV-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "NMe-D-Orn", - "FULL_NAME": "methyl D-ornithine", - "IUPAC_CONDENSED": "Me-D-Orn", - "IUPAC": "(2R)-5-amino-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Pro_4SMe", + "FULL_NAME": "(2S,4S)-4-methylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-Me)", + "IUPAC": "(2S,4S)-4-methylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 146.19000000000003, - "LOGP": -0.6020999999999996, - "TPSA": 75.35, - "POPULARITY": 14.8, + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.06899999999999967, + "TPSA": 49.33, + "POPULARITY": 15.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCCN)C(=O)O", - "INCHIKEY": "OZRWQPFBXDVLAH-RXMQYKEDSA-N" + "SMILES": "N1[C@@H](C[C@H](C)C1)C(=O)O", + "INCHIKEY": "KKJQZEWNZXRJFG-WHFBIAKZSA-N" }, - { - "PQ_SYMBOL": "Tic_6OH", - "FULL_NAME": "(3S)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", - "IUPAC_CONDENSED": "Tic(6-OH)", - "IUPAC": "(4S)-8-hydroxy-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + { + "PQ_SYMBOL": "Pro_4SMeNH2", + "FULL_NAME": "trans-4-Aminomethyl-L-proline", + "IUPAC_CONDENSED": "Pro(4S-MeNH2)", + "IUPAC": "(2S,4S)-4-(aminomethyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 193.20199999999994, - "LOGP": 0.49109999999999987, - "TPSA": 69.56, - "POPULARITY": 15.2, + "MOL_WT": 144.17400000000004, + "LOGP": -0.9921999999999993, + "TPSA": 75.35, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](Cc1(cc(O)ccc1C2))C(=O)O", - "INCHIKEY": "CRAGDYRHPWTZJL-VIFPVBQESA-N" + "SMILES": "N1[C@@H](C[C@@H](CN)C1)C(=O)O", + "INCHIKEY": "XKVIHRYANZKLQC-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Orn_Me", - "FULL_NAME": "(2S)-2-amino-5-(methylamino)pentanoic acid", - "IUPAC_CONDENSED": "Orn(Me)", - "IUPAC": "(2S)-2-amino-5-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Pro_4SMeOH", + "FULL_NAME": "L-Proline, 4-(hydroxymethyl)-, cis-", + "IUPAC_CONDENSED": "Pro(4S-MeOH)", + "IUPAC": "(2S,4S)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 146.19, - "LOGP": -0.6021000000000001, - "TPSA": 75.35, - "POPULARITY": 18.9, + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.9586000000000001, + "TPSA": 69.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC)C(=O)O", - "INCHIKEY": "HZVXTZMGAFEVFQ-YFKPBYRVSA-N" + "SMILES": "N1[C@@H](C[C@H](CO)C1)C(=O)O", + "INCHIKEY": "CISMGNUPDUKNQK-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Ser_OGly", - "FULL_NAME": "(2S)-2-amino-3-(2-aminoacetyl)oxypropanoic acid", - "IUPAC_CONDENSED": "Ser(O-Gly)", - "IUPAC": "(2S)-2-amino-3-(aminomethylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "Pro_4SN3", + "FULL_NAME": "(2S,4S)-4-azidopyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-N3)", + "IUPAC": "(2S,4S)-4-azidopyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 162.145, - "LOGP": -2.0997999999999992, - "TPSA": 115.64, - "POPULARITY": 14.4, + "ANALOG": "Pro", + "MOL_WT": 156.14500000000004, + "LOGP": -0.05672000000000038, + "TPSA": 91.58, + "POPULARITY": 10.6, "PROTECTED": "TRUE", - "SMILES": "NCC(=O)OC[C@H](N)C(=O)O", - "INCHIKEY": "UCCAORFDUCOVNR-VKHMYHEASA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)[N-][N+]#N)C(=O)O", + "INCHIKEY": "PPRFZPZRQYPCER-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Phe_4di2chloroethylamino", - "FULL_NAME": "Melphalan", - "IUPAC_CONDENSED": "Phe(4-di(2-chloroethyl)amino)", - "IUPAC": "(2S)-2-amino-3-(4-(bis(2-chloroethyl)amino)phenyl)propanoic acid", + "PQ_SYMBOL": "Pro_4SNHAc", + "FULL_NAME": "(2S,4S)-4-acetamidopyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-NHAc)", + "IUPAC": "(2S,4S)-4-acetamidopyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 305.2049999999999, - "LOGP": 1.925, - "TPSA": 66.56, - "POPULARITY": 13.5, + "ANALOG": "Pro", + "MOL_WT": 172.184, + "LOGP": 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"BKXVGLPBXYBDDM-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)NC)C(=O)O", + "INCHIKEY": "QUIYGOLXUFVTHU-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Tyr_CHCO2H2", - "FULL_NAME": "2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]propanedioic acid", - "IUPAC_CONDENSED": "Tyr(CH(CO2H)2)", - "IUPAC": "2-((4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl)oxy)malonic acid", + "PQ_SYMBOL": "Pro_4SNMe2", + "FULL_NAME": "(2s,4s)-4-(Dimethylamino)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-NMe2)", + "IUPAC": "(2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 283.236, - "LOGP": -0.44239999999999974, - "TPSA": 147.15, - "POPULARITY": 11, + "ANALOG": "Pro", + "MOL_WT": 158.20100000000002, + "LOGP": -0.6369, + "TPSA": 52.57000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC(C(=O)O)C(=O)O)cc1))C(=O)O", - "INCHIKEY": "SZIGXRNNKJDSAT-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)N(C)C)C(=O)O", 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- "IUPAC": "(2S)-2-amino-4-(benzyloxycarbonyl)butanoic acid", + "PQ_SYMBOL": "Pro_4SOMe", + "FULL_NAME": "(2S,4S)-4-(methoxymethyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-OMe)", + "IUPAC": "(2S,4S)-4-(methoxymethyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 237.25500000000002, - "LOGP": 0.9218999999999999, - "TPSA": 89.62000000000002, - "POPULARITY": 11.2, + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.30450000000000027, + "TPSA": 58.56, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)OCc1(ccccc1))C(=O)O", - "INCHIKEY": "BGGHCRNCRWQABU-JTQLQIEISA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)COC)C(=O)O", + "INCHIKEY": "NEGCDNJQEDCABL-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "D-Phe_34diOMe", - "FULL_NAME": "(2R)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(3,4-diOMe)", - "IUPAC": "(2R)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Pro_4SPh", + "FULL_NAME": "(4S)-4-Phenyl-L-Proline", + "IUPAC_CONDENSED": "Pro(4S-Ph)", + "IUPAC": "(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 225.24399999999997, - "LOGP": 0.6581999999999999, - "TPSA": 81.78, - "POPULARITY": 10.5, + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.2167, + "TPSA": 49.33, + "POPULARITY": 12.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OC)c(OC)c1))C(=O)O", - "INCHIKEY": "VWTFNYVAFGYEKI-MRVPVSSYSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)c2(ccccc2))C(=O)O", + "INCHIKEY": "JHHOFXBPLJDHOR-ZJUUUORDSA-N" }, { - "PQ_SYMBOL": "D-Trp_5F", - "FULL_NAME": "(2R)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid", - "IUPAC_CONDENSED": "D-Trp(5-F)", - "IUPAC": "(2R)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Pro_4SSH", + "FULL_NAME": "(2S,4S)-4-sulfanylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-SH)", + "IUPAC": "(2S,4S)-4-sulfanylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 222.21899999999997, - "LOGP": 1.2614000000000003, - "TPSA": 79.11, - "POPULARITY": 9.5, + "ANALOG": "Pro", + "MOL_WT": 147.199, + "LOGP": -0.2687, + "TPSA": 49.33, + "POPULARITY": 16.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(ccc(F)cc12)))C(=O)O", - "INCHIKEY": "INPQIVHQSQUEAJ-SECBINFHSA-N" + "SMILES": "N1[C@@H](C[C@H](S)C1)C(=O)O", + "INCHIKEY": "OYNANFOWNSGDJL-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "THIQ1R-1-CO2H", - "FULL_NAME": "(1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid", - "IUPAC_CONDENSED": "THIQ(1R)-1-CO2H", - "IUPAC": "(2R)-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-2-carboxylic acid", + "PQ_SYMBOL": "Pro_4SSMe", + "FULL_NAME": "(2S,4S)-4-(Methylthio)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-SMe)", + "IUPAC": "(2S,4S)-4-(methylsulfanyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 177.20299999999997, - "LOGP": 0.958, + "MOL_WT": 161.226, + "LOGP": 0.16450000000000004, "TPSA": 49.33, - "POPULARITY": 12.7, + "POPULARITY": 11.3, "PROTECTED": "TRUE", - "SMILES": "N2[C@H](c1(ccccc1CC2))C(=O)O", - "INCHIKEY": "OXFGRWIKQDSSLY-SECBINFHSA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)SC)C(=O)O", + "INCHIKEY": "KZLPQCNSZCKHAI-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "D-Nle_vinyl", - "FULL_NAME": "(2R)-2-aminooct-7-enoic acid", - "IUPAC_CONDENSED": "D-Nle(vinyl)", - "IUPAC": "(2R)-2-aminooct-7-enoic acid", + "PQ_SYMBOL": "Pro_4Sallyl", + "FULL_NAME": "(2S,4S)-4-prop-2-enylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-allyl)", + "IUPAC": "(2S,4S)-4-prop-2-enylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 157.213, - "LOGP": 1.1446999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 14.3, + "ANALOG": "Pro", + "MOL_WT": 155.197, + "LOGP": 0.6251999999999998, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCC=C)C(=O)O", - "INCHIKEY": "VXVRWMRIUKRFMP-SSDOTTSWSA-N" + "SMILES": "N1[C@@H](C[C@H](CC=C)C1)C(=O)O", + "INCHIKEY": "JMWRIQIIDLNILM-BQBZGAKWSA-N" }, { - "PQ_SYMBOL": "Phe_NHMe", - "FULL_NAME": "(2S)-2-amino-3-[4-(methylamino)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Phe(NHMe)", - "IUPAC": "(2S)-2-amino-3-(4-(methylamino)phenyl)propanoic acid", + "PQ_SYMBOL": "Pro_4Samino", + "FULL_NAME": "(4S)-4-Amino-L-Proline", + "IUPAC_CONDENSED": "Pro(4S-amino)", + "IUPAC": "(2S,4S)-4-aminopyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.6826999999999996, + "ANALOG": "Pro", + "MOL_WT": 130.14700000000002, + "LOGP": -1.2397999999999993, "TPSA": 75.35, - "POPULARITY": 14.2, + "POPULARITY": 23.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)NC))C(=O)O", - "INCHIKEY": "XWDFHSRKLQGCDB-VIFPVBQESA-N" + "SMILES": "N1[C@@H](C[C@H](N)C1)C(=O)O", + "INCHIKEY": "SHINASQYHDCLEU-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Abu_CN", - "FULL_NAME": "(2S)-2-amino-4-cyanobutanoic acid", - "IUPAC_CONDENSED": "Abu(CN)", - "IUPAC": "(2S)-2-amino-4-cyanobutanoic acid", + "PQ_SYMBOL": "Pro_4ScBu", + "FULL_NAME": "rac-(2R,4R)-4-(cyclobutylmethyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-cBu)", + "IUPAC": "(2S,4S)-4-(cyclobutylmethyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 128.131, - "LOGP": -0.29792000000000024, - "TPSA": 87.11, - "POPULARITY": 8.2, + "ANALOG": "Pro", + "MOL_WT": 183.251, + "LOGP": 1.2392999999999998, + "TPSA": 49.33, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC#N)C(=O)O", - "INCHIKEY": "VZSTVUJXUYNIOQ-BYPYZUCNSA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)CC2(CCC2))C(=O)O", + "INCHIKEY": "NDBSPNIEEGBEQF-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "4-aza-Pip", - "FULL_NAME": "(2S)-piperazine-2-carboxylic acid", - "IUPAC_CONDENSED": "4-aza-Pip", - "IUPAC": "(2S)-piperazine-2-carboxylic acid", + "PQ_SYMBOL": "Pro_4ScHex", + "FULL_NAME": "(4S)-4-cyclohexyl-L-proline", + "IUPAC_CONDENSED": "Pro(4S-cHex)", + "IUPAC": "(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 130.14700000000002, - "LOGP": -1.3675999999999993, - "TPSA": 61.36, - "POPULARITY": 14.4, + "MOL_WT": 197.278, + "LOGP": 1.6294, + "TPSA": 49.33, + "POPULARITY": 16.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CNCC1)C(=O)O", - "INCHIKEY": "JSSXHAMIXJGYCS-BYPYZUCNSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)C2(CCCCC2))C(=O)O", + "INCHIKEY": "XRZWVSXEDRYQGC-ZJUUUORDSA-N" }, { - "PQ_SYMBOL": "Thz_Me2", - "FULL_NAME": "(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid", - "IUPAC_CONDENSED": "Thz(Me2)", - "IUPAC": "(4R)-2,2-dimethyl-thiazolidine-4-carboxylic acid", + "PQ_SYMBOL": "Pro_4Sphenylmethyl", + "FULL_NAME": "(4S)-4-(Phenylmethyl)-L-proline", + "IUPAC_CONDENSED": "Pro(4S-phenylmethyl)", + "IUPAC": "(2S,4S)-4-benzylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 161.226, - "LOGP": 0.5121, + "MOL_WT": 205.257, + "LOGP": 1.2918, "TPSA": 49.33, - "POPULARITY": 17.9, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CSC1(C)C)C(=O)O", - "INCHIKEY": "OCQICQZUUHJWGZ-BYPYZUCNSA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)Cc2(ccccc2))C(=O)O", + "INCHIKEY": "JQVMMZMKXGQVGQ-QWRGUYRKSA-N" }, { - "PQ_SYMBOL": "Phe_CF2PO3", - "FULL_NAME": "(2S)-2-amino-3-[4-[difluoro(phosphono)methyl]phenyl]propanoic acid", - "IUPAC_CONDENSED": "Phe(CF2PO3)", - "IUPAC": "(2S)-2-amino-3-(4-(dihydroxyphosphoryldifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Pro_4Striazol1yl_4Ph_4F", + "FULL_NAME": "(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4S-triazol-1-yl(4-Ph(4-F)))", + "IUPAC": "(2S,4S)-4-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 276.271, + "LOGP": 1.0717999999999996, + "TPSA": 80.04, + "POPULARITY": 1.5, + "PROTECTED": "FALSE", + "SMILES": "N1[C@@H](C[C@@H](C1)n2(cc(nn2)c3(ccc(F)cc3)))C(=O)O", + "INCHIKEY": "ZOARAQYNIFGSNI-QWRGUYRKSA-N" + }, + { + "PQ_SYMBOL": "Pro_4carbonyl", + "FULL_NAME": "4-OXOPROLINE", + "IUPAC_CONDENSED": "Pro(4-carbonyl)", + "IUPAC": "(2S)-4-oxopyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 295.178, - "LOGP": 0.8679999999999999, - "TPSA": 120.85000000000001, - "POPULARITY": 21.1, + "ANALOG": "Pro", + "MOL_WT": 129.115, + "LOGP": -0.9980000000000004, + "TPSA": 66.4, + "POPULARITY": 11.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)(F)P(=O)(O)O))C(=O)O", - "INCHIKEY": "HRDUMKHDIFUQGB-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](CC(=O)C1)C(=O)O", + "INCHIKEY": "HFXAFXVXPMUQCQ-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "D-Tyr_3I", - "FULL_NAME": "(2R)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(3-I)", - "IUPAC": "(2R)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 307.087, - "LOGP": 0.9512, - "TPSA": 83.55, - "POPULARITY": 12.6, + "PQ_SYMBOL": "Pro_4carbonyl-", + "FULL_NAME": "(2S)-4-oxopyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4-carbonyl)-", + "IUPAC": "(2S)-4-oxopyrrolidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 129.115, + "LOGP": -0.9980000000000004, + "TPSA": 66.4, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(O)c(I)c1))C(=O)O", - "INCHIKEY": "UQTZMGFTRHFAAM-SSDOTTSWSA-N" + "SMILES": "N1[C@@H](CC(=O)C1)C(=O)O", + "INCHIKEY": "HFXAFXVXPMUQCQ-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Tyr_23_56tetraF", - "FULL_NAME": "(2S)-2-amino-3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(2,3,5,6-tetraF)", - "IUPAC": "(2S)-2-amino-3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Pro_4spirodiazirine", + "FULL_NAME": "(6S)-1,2,5-triazaspiro[2.4]hept-1-ene-6-carboxylic acid", + "IUPAC_CONDENSED": "Pro(4-spiro-diazirine)", + "IUPAC": "(5S)-1,2,6-triazaspiro[2.4]hept-1-ene-5-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 253.15099999999998, - "LOGP": 0.903, - "TPSA": 83.55, - "POPULARITY": 8.4, + "ANALOG": "Pro", + "MOL_WT": 141.13000000000002, + "LOGP": -0.4050000000000001, + "TPSA": 74.05, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(F)c(F)c(O)c(F)c1F))C(=O)O", - "INCHIKEY": "KFUSMUNGVKVABM-VKHMYHEASA-N" + "SMILES": "N1[C@@H](CC2(C1)(N=N2))C(=O)O", + "INCHIKEY": "HTLUZICRDFRIGH-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "NiPr-G", - "FULL_NAME": "2-(propan-2-ylamino)acetic acid", - "IUPAC_CONDENSED": "iPr-Gly", - "IUPAC": "2-((propan-2-yl)amino)acetic acid", + "PQ_SYMBOL": "Pro_55diMe", + "FULL_NAME": "5,5-Dimethyl-l-proline", + "IUPAC_CONDENSED": "Pro(5,5-diMe)", + "IUPAC": "(2S)-5,5-dimethylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 117.14799999999998, - "LOGP": 0.06899999999999967, + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.6015999999999997, "TPSA": 49.33, - "POPULARITY": 27.5, + "POPULARITY": 9.7, "PROTECTED": "TRUE", - "SMILES": "N(C(C)C)CC(=O)O", - "INCHIKEY": "HEPOIJKOXBKKNJ-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](CCC1(C)C)C(=O)O", + "INCHIKEY": "DEMIRSVUSWJCFT-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Pro_4SN3", - "FULL_NAME": "(2S,4S)-4-azidopyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(4S-N3)", - "IUPAC": "(2S,4S)-4-azidopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Pro_5RCONH2", + "FULL_NAME": "NC(=O)[C@H]1CC[C@@H](C(=O)O)N1", + "IUPAC_CONDENSED": "Pro(5R-CONH2)", + "IUPAC": "(2S,5R)-5-carbamoylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 156.14500000000004, - "LOGP": -0.05672000000000038, - "TPSA": 91.58, - "POPULARITY": 10.4, + "MOL_WT": 158.157, + "LOGP": -1.3230999999999993, + "TPSA": 92.42, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](C1)[N-][N+]#N)C(=O)O", - "INCHIKEY": "PPRFZPZRQYPCER-IMJSIDKUSA-N" + "SMILES": "N1[C@@H](CC[C@@H]1C(=O)N)C(=O)O", + "INCHIKEY": "IMPWVKCLUHMJPY-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "Ala_uracil1yl", - "FULL_NAME": "alpha-amino-2,4-dioxopyrimidinepropanoic acid", - "IUPAC_CONDENSED": "Ala(uracil-1-yl)", - "IUPAC": "(2S)-2-amino-3-(2,4-dioxo-1,3-diazacyclohex-5-en-1-yl)propanoic acid", + "PQ_SYMBOL": "Pro_5RMe", + "FULL_NAME": "(2S,5R)-5-methylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(5R-Me)", + "IUPAC": "(2S,5R)-5-methylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 199.16599999999997, - "LOGP": -2.0515, - "TPSA": 118.17999999999999, - "POPULARITY": 8.8, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](Cn1(ccc(=O)[nH]c1=O))C(=O)O", - "INCHIKEY": "FACUYWPMDKTVFU-BYPYZUCNSA-N" + "ANALOG": "Pro", + "MOL_WT": 129.159, + "LOGP": 0.21149999999999974, + "TPSA": 49.33, + "POPULARITY": 10.3, + "PROTECTED": "TRUE", + "SMILES": "N1[C@@H](CC[C@H]1C)C(=O)O", + "INCHIKEY": "YNSYWEFVEIFJPZ-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "D-Tyr_35diI", - "FULL_NAME": "(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(3,5-diI)", - "IUPAC": "(2R)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid", + "PQ_SYMBOL": "Pro_5RPh", + "FULL_NAME": "(2S,5R)-5-phenylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(5R-Ph)", + "IUPAC": "(2S,5R)-5-phenylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 432.98300000000006, - "LOGP": 1.5557999999999998, - "TPSA": 83.55, - "POPULARITY": 10.1, + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.5642999999999998, + "TPSA": 49.33, + "POPULARITY": 10.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(I)c(O)c(I)c1))C(=O)O", - "INCHIKEY": "NYPYHUZRZVSYKL-SSDOTTSWSA-N" + "SMILES": "N1[C@@H](CC[C@@H]1c2(ccccc2))C(=O)O", + "INCHIKEY": "SMWADGDVGCZIGK-ZJUUUORDSA-N" }, { - "PQ_SYMBOL": "NMe-D-Hcy", - "FULL_NAME": "methyl D-homocysteine", - "IUPAC_CONDENSED": "Me-D-Hcy", - "IUPAC": "(2R)-2-(methylamino)-4-sulfanylbutanoic acid", + "PQ_SYMBOL": "Pro_5RPh_4Br", + "FULL_NAME": "(2S,5R)-5-(4-bromophenyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(5R-Ph(4-Br))", + "IUPAC": "(2S,5R)-5-(4-bromophenyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 149.215, - "LOGP": -0.02110000000000012, + "ANALOG": "Pro", + "MOL_WT": 270.126, + "LOGP": 2.3267999999999995, "TPSA": 49.33, - "POPULARITY": 11.4, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCS)C(=O)O", - "INCHIKEY": "PHMDDWYPVDXMNL-SCSAIBSYSA-N" + "SMILES": "N1[C@@H](CC[C@@H]1c2(ccc(Br)cc2))C(=O)O", + "INCHIKEY": "PLJDZKZFSUVBSQ-ZJUUUORDSA-N" }, { - "PQ_SYMBOL": "Lys_TAc", - "FULL_NAME": "6-N-Thiolacetyl-L-Lysine, N-epsilon-Thioacetyllysine", - "IUPAC_CONDENSED": "Lys(TAc)", - "IUPAC": "(2S)-2-amino-6-methylcarbonothioylaminohexanoic acid", + "PQ_SYMBOL": "Pro_5SMe", + "FULL_NAME": "(2S,5S)-5-methylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(5S-Me)", + "IUPAC": "(2S,5S)-5-methylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 204.295, - "LOGP": 0.5054999999999996, - "TPSA": 75.35, - "POPULARITY": 22, + "ANALOG": "Pro", + "MOL_WT": 129.159, + "LOGP": 0.21149999999999974, + "TPSA": 49.33, + "POPULARITY": 13.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(C)=S)C(=O)O", - "INCHIKEY": "SLVMGVMSUOULGW-ZETCQYMHSA-N" + "SMILES": "N1[C@@H](CC[C@@H]1C)C(=O)O", + "INCHIKEY": "YNSYWEFVEIFJPZ-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Gly_Pr_Pr", - "FULL_NAME": "Dipropylglycine", - "IUPAC_CONDENSED": "Gly(Pr,Pr)", - "IUPAC": "2-amino-2-propylpentanoic acid", + "PQ_SYMBOL": "Pro_5SPh", + "FULL_NAME": "(2S,5S)-5-phenylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(5S-Ph)", + "IUPAC": "(2S,5S)-5-phenylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.229, - "LOGP": 1.3687, - "TPSA": 63.32000000000001, - "POPULARITY": 18.8, + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.5642999999999998, + "TPSA": 49.33, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "NC(CCC)(CCC)C(=O)O", - "INCHIKEY": "CZHCGMZJLLOYJW-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](CC[C@H]1c2(ccccc2))C(=O)O", + "INCHIKEY": "SMWADGDVGCZIGK-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "Tyr_35diBr", - "FULL_NAME": "3,5-dibromo-L-Tyrosine", - "IUPAC_CONDENSED": "Tyr(3,5-diBr)", - "IUPAC": "(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Pro_5SPh_3Br", + "FULL_NAME": "Pro(5S-Ph(3-Br))", + "IUPAC_CONDENSED": "Pro(5S-Ph(3-Br))", + "IUPAC": "(2S,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 338.98300000000006, - "LOGP": 1.8716000000000002, - "TPSA": 83.55, - "POPULARITY": 15.8, + "ANALOG": "Pro", + "MOL_WT": 270.126, + "LOGP": 2.3268, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Br)c(O)c(Br)c1))C(=O)O", - "INCHIKEY": "COESHZUDRKCEPA-ZETCQYMHSA-N" + "SMILES": "N1[C@@H](CC[C@H]1c2(cccc(Br)c2))C(=O)O", + "INCHIKEY": "CVSPSHUHUFAYMV-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "D-Nle_4Et", - "FULL_NAME": "4-Ethyl-D-Norleucine", - "IUPAC_CONDENSED": "D-Nle(4-Et)", - "IUPAC": "(2R)-2-amino-4-ethylhexanoic acid", + "PQ_SYMBOL": "Pro_R4benz_4Br", + "FULL_NAME": "(2S,4R)-4-(4-Bromobenzyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(R-4-benz(4-Br))", + "IUPAC": "(2S,4R)-4-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.229, - "LOGP": 1.2245999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 13.2, + "ANALOG": "Pro", + "MOL_WT": 284.153, + "LOGP": 2.0543, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(CC)CC)C(=O)O", - "INCHIKEY": "FNTZSUXNNTXOEI-SSDOTTSWSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)Cc2(ccc(Br)cc2))C(=O)O", + "INCHIKEY": "KBZRUYGFVGXOBD-KOLCDFICSA-N" }, { - "PQ_SYMBOL": "Ala_tetrazol5yl", - "FULL_NAME": "3-tetrazol-5-yl-L-alanine", - "IUPAC_CONDENSED": "Ala(tetrazol-5-yl)", - "IUPAC": "(2S)-2-amino-3-(1H-tetrazol-5-yl)propanoic acid", + "PQ_SYMBOL": "Pro_R4benz_4F", + "FULL_NAME": "(2S,4R)-4-(4-Fluorobenzyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(R-4-benz(4-F))", + "IUPAC": "(2S,4R)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 157.133, - "LOGP": -1.8459000000000003, - "TPSA": 117.77999999999999, - "POPULARITY": 4.6, + "ANALOG": "Pro", + "MOL_WT": 223.24699999999999, + "LOGP": 1.4309, + "TPSA": 49.33, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(nnn[nH]1))C(=O)O", - "INCHIKEY": "UHDMAEPGMOIEHH-REOHCLBHSA-N" - }, - { - "PQ_SYMBOL": "2Abz", - "FULL_NAME": "Anthranilic acid", - "IUPAC_CONDENSED": "2Abz", - "IUPAC": "2-aminobenzene-1-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "X", - "MOL_WT": 137.13799999999998, - "LOGP": 0.9670000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 29.4, - "PROTECTED": "FALSE", - "SMILES": "Nc1c(cccc1)C(=O)O", - "INCHIKEY": "RWZYAGGXGHYGMB-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)Cc2(ccc(F)cc2))C(=O)O", + "INCHIKEY": "WXRWCYJRYYTPQO-KOLCDFICSA-N" }, { - "PQ_SYMBOL": "NHOCOCH2-bAla", - "FULL_NAME": "N-(carboxymethyl)-beta alanine", - "IUPAC_CONDENSED": "HOCOCH2-bAla", - "IUPAC": "3-((2-hydroxy-2-oxoethyl)amino)propanoic acid", + "PQ_SYMBOL": "Pro_R4benz_4Ph", + "FULL_NAME": "(2S,4R)-4-(Biphenyl-4-ylmethyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(R-4-benz(4-Ph))", + "IUPAC": "(2S,4R)-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 147.13, - "LOGP": -0.8646999999999994, - "TPSA": 86.63000000000001, - "POPULARITY": 11.6, + "ANALOG": "Pro", + "MOL_WT": 281.355, + "LOGP": 2.958800000000001, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(CCC(=O)O)CC(=O)O", - "INCHIKEY": "GAUBNQMYYJLWNF-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](C[C@H](C1)Cc2(ccc(cc2)c3(ccccc3)))C(=O)O", + "INCHIKEY": "MMZUHXUJQSMMAV-PBHICJAKSA-N" }, { - "PQ_SYMBOL": "aCONH2Gaba", - "FULL_NAME": "Isoglutamine", - "IUPAC_CONDENSED": "aCONH2Gaba", - "IUPAC": "(4S)-4-amino-4-carbamoylbutanoic acid", + "PQ_SYMBOL": "Pro_b_bdiMe", + "FULL_NAME": "(S)-3,3-Dimethylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "Pro(b,b-diMe)", + "IUPAC": "(2S)-3,3-dimethylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 146.14600000000002, - "LOGP": -1.3362000000000005, - "TPSA": 106.41000000000001, - "POPULARITY": 27.4, + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 11.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)N)CCC(=O)O", - "INCHIKEY": "AEFLONBTGZFSGQ-VKHMYHEASA-N" + "SMILES": "N1[C@@H](C(C)(C)CC1)C(=O)O", + "INCHIKEY": "JQFLYFRHDIHZFZ-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Phe_CHF2", - "FULL_NAME": "4-(difluoromethyl)-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(CHF2)", - "IUPAC": "(2S)-2-amino-3-(4-(difluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Pro_c4guan", + "FULL_NAME": "cis-4-guanidino-L-proline", + "IUPAC_CONDENSED": "Pro(c-4-guan)", + "IUPAC": "(2S,4S)-4-(((amino)(imino)methyl)amino)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999996, - "LOGP": 1.5786000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 7.6, + "ANALOG": "Pro", + "MOL_WT": 172.18800000000002, + "LOGP": -1.7154299999999987, + "TPSA": 111.23, + "POPULARITY": 10.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)F))C(=O)O", - "INCHIKEY": "WAAULDXYXPJAKD-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](C[C@@H](C1)NC(=N)N)C(=O)O", + "INCHIKEY": "RYAUUSMBKDBGNL-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "NEt-F", - "FULL_NAME": "N-ethyl-L-phenylalanine", - "IUPAC_CONDENSED": "Et-Phe", - "IUPAC": "(2S)-2-(ethylamino)-3-phenylpropanoic acid", + "PQ_SYMBOL": "Pro_t4guan", + "FULL_NAME": "trans-4-guanidino-L-proline", + "IUPAC_CONDENSED": "Pro(t-4-guan)", + "IUPAC": "(2S,4R)-4-(((amino)(imino)methyl)amino)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.2918, - "TPSA": 49.33, - "POPULARITY": 17, + "ANALOG": "Pro", + "MOL_WT": 172.18800000000002, + "LOGP": -1.7154299999999987, + "TPSA": 111.23, + "POPULARITY": 9.7, "PROTECTED": "TRUE", - "SMILES": "N(CC)[C@@H](Cc1(ccccc1))C(=O)O", - "INCHIKEY": "ZHLKFJCNKZEBNG-JTQLQIEISA-N" + "SMILES": "N1[C@@H](C[C@H](C1)NC(=N)N)C(=O)O", + "INCHIKEY": "RYAUUSMBKDBGNL-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "NBn4Cl-G", - "FULL_NAME": "N-(4-chlorobenzyl)-glycine", - "IUPAC_CONDENSED": "Bn(4-Cl)-Gly", - "IUPAC": "2-(((4-chlorophenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "Pye", + "FULL_NAME": "N,N-pyrrolidinyl glutamine, 5-oxo-5-(pyrrolidin-1-yl)-L-Norvaline", + "IUPAC_CONDENSED": "Pye", + "IUPAC": "(2S)-2-amino-5-oxo-5-(pyrrolidin-1-yl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 199.63699999999997, - "LOGP": 1.5142, - "TPSA": 49.33, - "POPULARITY": 12.2, + "ANALOG": "Lys", + "MOL_WT": 200.23799999999997, + "LOGP": -0.19910000000000033, + "TPSA": 83.63000000000001, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccc(Cl)cc1))CC(=O)O", - "INCHIKEY": "AEUCLXJGFMJQMP-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CCC(=O)N1(CCCC1))C(=O)O", + "INCHIKEY": "VSNLUUNJQKSBTN-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Npyrid2ylmethyl-G", - "FULL_NAME": "N-pyrid-2-ylmethyl-glycine", - "IUPAC_CONDENSED": "pyrid-2-ylmethyl-Gly", - "IUPAC": "2-(((pyridin-2-yl)methyl)amino)acetic acid", + "PQ_SYMBOL": "Pyl", + "FULL_NAME": "PYRROLYSINE", + "IUPAC_CONDENSED": "Pyl", + "IUPAC": "(2S)-2-amino-6-((2R,3R)-3-methyl-1-azacyclopent-5-en-2-ylcarbonylamino)hexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 166.17999999999998, - "LOGP": 0.25579999999999975, - "TPSA": 62.22, + "ANALOG": "Lys", + "MOL_WT": 255.318, + "LOGP": 0.1640000000000001, + "TPSA": 104.77999999999999, "POPULARITY": 11.7, - "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccccn1))CC(=O)O", - "INCHIKEY": "MDMCWJVDDJDEGI-UHFFFAOYSA-N" + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CCCCNC(=O)[C@@H]1(N=CC[C@H]1C))C(=O)O", + "INCHIKEY": "ZFOMKMMPBOQKMC-KXUCPTDWSA-N" }, { - "PQ_SYMBOL": "hPhe_2Cl", - "FULL_NAME": "2-chloro-L-homophenylalanine", - "IUPAC_CONDENSED": "hPhe(2-Cl)", - "IUPAC": "(2S)-2-amino-4-(2-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "Pyr", + "FULL_NAME": "L-Pyroglutamic acid", + "IUPAC_CONDENSED": "Pyr", + "IUPAC": "(2S)-5-oxopyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.66399999999996, - "LOGP": 1.6844999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 5.3, + "ANALOG": "X", + "MOL_WT": 129.115, + "LOGP": -0.6504000000000001, + "TPSA": 66.4, + "POPULARITY": 58.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccccc1Cl))C(=O)O", - "INCHIKEY": "ZYQDUOLAVXZHAL-VIFPVBQESA-N" + "SMILES": "N1[C@@H](CCC1=O)C(=O)O", + "INCHIKEY": "ODHCTXKNWHHXJC-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "hPhe_3Cl", - "FULL_NAME": "3-chloro-L-homophenylalanine", - "IUPAC_CONDENSED": "hPhe(3-Cl)", - "IUPAC": "(2S)-2-amino-4-(3-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "Q", + "FULL_NAME": "L-Glutamine", + "IUPAC_CONDENSED": "Gln", + "IUPAC": "(2S)-2-amino-4-carbamoylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6844999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 5.7, + "ANALOG": "Gln", + "MOL_WT": 146.14600000000002, + "LOGP": -1.336199999999999, + "TPSA": 106.41000000000001, + "POPULARITY": 95.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cccc(Cl)c1))C(=O)O", - "INCHIKEY": "XHVNXVGEFJHTMY-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCC(=O)N)C(=O)O", + "INCHIKEY": "ZDXPYRJPNDTMRX-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "hPhe_4Cl", - "FULL_NAME": "4-chloro-L-homophenylalanine", - "IUPAC_CONDENSED": "hPhe(4-Cl)", - "IUPAC": "(2S)-2-amino-4-(4-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "Q0001", + "FULL_NAME": "(2~{S},3~{R})-2-[(2~{S},3~{R})-1-[(2~{R})-2-azanyl-3-oxidanylidene-propoxy]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid", + "IUPAC_CONDENSED": null, + "IUPAC": "(4R,5S)-5-((2S,3R)-1-(((2R)-2-amino-3-oxopropyl)oxy)-3-hydroxy-1-oxobutan-2-yl)-3-(((3S,5S)-5-((3-((hydroxy)carbonyl)phenyl)carbamoyl)pyrrolidin-3-yl)sulfanyl)-4-methyl-1-azacyclopent-1-ene-2-carboxylic acid", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 564.6170000000003, + "LOGP": -0.2340999999999938, + "TPSA": 217.70999999999998, + "POPULARITY": 3.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C=O)COC(=O)[C@H]([C@H](O)C)[C@H]3[C@@H](C)C(C(=N3)C(=O)O)S[C@H]2C[C@H](NC2)C(=O)Nc1cc(ccc1)C(=O)O", + "INCHIKEY": "PARUKYQAUVQKHU-QCPKZJAKSA-N" + }, + { + "PQ_SYMBOL": "Q0002", + "FULL_NAME": "L-Lys(AEEAc-AEEAc-L-γ-Glu-C18di acid)", + "IUPAC_CONDENSED": null, + "IUPAC": "17-(((2R)-5-((2-(2-(2-((2-(2-(2-(((5S)-5-amino-6-hydroxy-6-oxohexyl)amino)-2-oxoethoxy)ethoxy)ethyl)amino)-2-oxoethoxy)ethoxy)ethyl)amino)-1-hydroxy-1,5-dioxopentan-2-yl)carbamoyl)heptadecanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6844999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 6.2, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccc(Cl)cc1))C(=O)O", - "INCHIKEY": "AQUBLNVPEAFNGD-VIFPVBQESA-N" + "ANALOG": "Gln", + "MOL_WT": 862.0719999999994, + "LOGP": 2.6594000000000095, + "TPSA": 291.24, + "POPULARITY": 0.6, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O", + "INCHIKEY": "QDUKXQMKBZEBHC-SZAHLOSFSA-N" }, { - "PQ_SYMBOL": "Hse_Et", - "FULL_NAME": "O-ethyl-L-homoserine", - "IUPAC_CONDENSED": "Hse(Et)", - "IUPAC": "(2S)-2-amino-4-ethoxybutanoic acid", + "PQ_SYMBOL": "Q0003", + "FULL_NAME": "1-amino-15-oxo-4,7,10-trioxa-14-azaoctadecan-18-oic acid", + "IUPAC_CONDENSED": null, + "IUPAC": "3-((3-((2-((2-((3-aminopropyl)oxy)ethyl)oxy)ethyl)oxy)propyl)carbamoyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 147.174, - "LOGP": -0.17510000000000053, - "TPSA": 72.55, - "POPULARITY": 10.1, + "CLASS": "gamma", + "ANALOG": "Gly", + "MOL_WT": 320.386, + "LOGP": -0.24389999999999762, + "TPSA": 120.11, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCOCC)C(=O)O", - "INCHIKEY": "YCSFMOVBARTLBW-YFKPBYRVSA-N" + "SMILES": "N(CCCOCCOCCOCCCN)C(=O)CCC(=O)O", + "INCHIKEY": "FRJNIHLOMXIQKH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Hyp_Et", - "FULL_NAME": "(4R)-4-(ethyloxy)-L-proline", - "IUPAC_CONDENSED": "Hyp(Et)", - "IUPAC": "(2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Q0004", + "FULL_NAME": "2-(2-{3-[(2S)-2-amino-2-carboxyethyl]-4-ethylphenyl}propan-2-yl)-6-cyano-1H-indole-3-carboxylic acid", + "IUPAC_CONDENSED": null, + "IUPAC": "2-(2-(3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-ethylphenyl)propan-2-yl)-6-cyano-1H-indole-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 159.185, - "LOGP": -0.1620000000000002, - "TPSA": 58.56, - "POPULARITY": 12.5, + "ANALOG": "Phe", + "MOL_WT": 419.4810000000001, + "LOGP": 3.5804800000000014, + "TPSA": 140.2, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](OCC)C1)C(=O)O", - "INCHIKEY": "UGNGLHKEESUVLW-RITPCOANSA-N" + "SMILES": "N[C@@H](Cc1(cc(ccc1CC)C(C)(C)c3([nH]c2(cc(C#N)ccc2c3C(=O)O))))C(=O)O", + "INCHIKEY": "IYZFETXPFHGSRC-SFHVURJKSA-N" }, { - "PQ_SYMBOL": "Lys_Tfa", - "FULL_NAME": "N6-trifluoroacetyl-L-lysine", - "IUPAC_CONDENSED": "Lys(Tfa)", - "IUPAC": "(2S)-2-amino-6-(trifluoromethylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "Q0005", + "FULL_NAME": "Lysine, semaglutide-", + "IUPAC_CONDENSED": null, + "IUPAC": "17-(((2S)-5-((2-(2-(2-((2-(2-(2-(((5S)-5-amino-6-hydroxy-6-oxohexyl)amino)-2-oxoethoxy)ethoxy)ethyl)amino)-2-oxoethoxy)ethoxy)ethyl)amino)-1-hydroxy-1,5-dioxopentan-2-yl)carbamoyl)heptadecanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 242.19699999999997, - "LOGP": 0.24709999999999943, - "TPSA": 92.42, - "POPULARITY": 10.7, + "ANALOG": "Gln", + "MOL_WT": 862.0719999999998, + "LOGP": 2.65940000000001, + "TPSA": 291.24, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O", - "INCHIKEY": "PZZHRSVBHRVIMI-YFKPBYRVSA-N" + "SMILES": "N(C(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O", + "INCHIKEY": "QDUKXQMKBZEBHC-HEVIKAOCSA-N" }, { - "PQ_SYMBOL": "D-Asn_Me2", - "FULL_NAME": "N4,N4-dimethyl-D-asparagine", - "IUPAC_CONDENSED": "D-Asn(Me2)", - "IUPAC": "(2R)-2-amino-3-(dimethylcarbamoyl)propanoic acid", + "PQ_SYMBOL": "R", + "FULL_NAME": "L-Arginine", + "IUPAC_CONDENSED": "Arg", + "IUPAC": "(2S)-2-amino-5-(((amino)(imino)methyl)amino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 174.204, + "LOGP": -1.338429999999999, + "TPSA": 125.22000000000001, + "POPULARITY": 96.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCNC(=N)N)C(=O)O", + "INCHIKEY": "ODKSFYDXXFIFQN-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "R-3-aminoazepan-2-one", + "FULL_NAME": "(3R)-3-aminoazepan-2-one", + "IUPAC_CONDENSED": "R-3-aminoazepan-2-one", + "IUPAC": "(3R)-3-amino-1-azacycloheptan-2-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 160.173, - "LOGP": -1.1233999999999995, - "TPSA": 83.63000000000001, - "POPULARITY": 8.9, + "MOL_WT": 128.17499999999998, + "LOGP": -0.38620000000000076, + "TPSA": 55.120000000000005, + "POPULARITY": 10.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(=O)N(C)C)C(=O)O", - "INCHIKEY": "AHEBZPSPUGRPFZ-SCSAIBSYSA-N" + "SMILES": "N[C@H]1C(=O)NCCCC1", + "INCHIKEY": "BOWUOGIPSRVRSJ-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Gln_Me2", - "FULL_NAME": "N5,N5-dimethyl-L-glutamine", - "IUPAC_CONDENSED": "Gln(Me2)", - "IUPAC": "(2S)-2-amino-4-(dimethylcarbamoyl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 174.2, - "LOGP": -0.7332999999999998, - "TPSA": 83.63000000000001, - "POPULARITY": 14.8, + "PQ_SYMBOL": "R-6-benzylpiperazin-2-one", + "FULL_NAME": "(6R)-6-benzylpiperazin-2-one", + "IUPAC_CONDENSED": "R-6-benzylpiperazin-2-one", + "IUPAC": "(6R)-6-benzylpiperazin-2-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 190.24600000000004, + "LOGP": 0.3170999999999997, + "TPSA": 41.129999999999995, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)N(C)C)C(=O)O", - "INCHIKEY": "SMWQVIPJGSEJPA-YFKPBYRVSA-N" + "SMILES": "N2C[C@H](NC(=O)C2)Cc1ccccc1", + "INCHIKEY": "PGNYGDAFMUYUNJ-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "Ser_Pr", - "FULL_NAME": "O-propyl-L-serine", - "IUPAC_CONDENSED": "Ser(Pr)", - "IUPAC": "(2S)-2-amino-3-propoxypropanoic acid", + "PQ_SYMBOL": "S", + "FULL_NAME": "L-Serine", + "IUPAC_CONDENSED": "Ser", + "IUPAC": "(2S)-2-amino-3-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Ser", - "MOL_WT": 147.174, - "LOGP": -0.17510000000000053, - "TPSA": 72.55, - "POPULARITY": 11.7, + "MOL_WT": 105.09299999999999, + "LOGP": -1.6093999999999997, + "TPSA": 83.55, + "POPULARITY": 96.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COCCC)C(=O)O", - "INCHIKEY": "YLVYZXAQMZHQSE-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CO)C(=O)O", + "INCHIKEY": "MTCFGRXMJLQNBG-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "NMe-Tza", - "FULL_NAME": "N-methyl-L-thiazolylalanine", - "IUPAC_CONDENSED": "Me-Tza", - "IUPAC": "(2S)-2-(methylamino)-3-(thiazol-4-yl)propanoic acid", + "PQ_SYMBOL": "S-2-aminoglutarimide", + "FULL_NAME": "L-2-Aminoglutarimide", + "IUPAC_CONDENSED": "S-2-aminoglutarimide", + "IUPAC": "(3S)-3-aminopiperidine-2,6-dione", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 128.131, + "LOGP": -1.2497, + "TPSA": 72.19, + "POPULARITY": 10.9, + "PROTECTED": "FALSE", + "SMILES": "N[C@H]1CCC(NC1=O)=O", + "INCHIKEY": "NPWMTBZSRRLQNJ-VKHMYHEASA-N" + }, + { + "PQ_SYMBOL": "S-2-aminohexane-11-diol", + "FULL_NAME": "(2S)-2-AMINOHEXANE-1,1-DIOL", + "IUPAC_CONDENSED": "S-2-aminohexane-1,1-diol", + "IUPAC": "(2S)-2-aminohexane-1,1-diol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 133.191, + "LOGP": -0.18540000000000068, + "TPSA": 66.48, + "POPULARITY": 12.3, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(O)O)CCCC", + "INCHIKEY": "SUCLLBDDWGZXQQ-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "S-3-aminoazepan-2-one", + "FULL_NAME": "(3S)-3-aminoazepan-2-one", + "IUPAC_CONDENSED": "S-3-aminoazepan-2-one", + "IUPAC": "(3S)-3-amino-1-azacycloheptan-2-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 128.17499999999998, + "LOGP": -0.38620000000000076, + "TPSA": 55.120000000000005, + "POPULARITY": 16.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]1C(=O)NCCCC1", + "INCHIKEY": "BOWUOGIPSRVRSJ-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "S-3-aminopiperidin-2-one", + "FULL_NAME": "(3S)-3-aminopiperidin-2-one", + "IUPAC_CONDENSED": "S-3-aminopiperidin-2-one", + "IUPAC": "(3S)-3-aminopiperidin-2-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 114.148, + "LOGP": -0.7763000000000002, + "TPSA": 55.12, + "POPULARITY": 13.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]1CCCNC1=O", + "INCHIKEY": "YCCMTCQQDULIFE-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "S-3-aminopyrrolidine-25-dione", + "FULL_NAME": "(3S)-3-aminopyrrolidine-2,5-dione", + "IUPAC_CONDENSED": "S-3-aminopyrrolidine-2,5-dione", + "IUPAC": "(3S)-3-aminopyrrolidine-2,5-dione", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 114.10399999999998, + "LOGP": -1.6397999999999997, + "TPSA": 72.19, + "POPULARITY": 28.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@H]1CC(NC1=O)=O", + "INCHIKEY": "YDNMHDRXNOHCJH-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "S-6-benzylpiperazin-2-one", + "FULL_NAME": "(6S)-6-benzylpiperazin-2-one", + "IUPAC_CONDENSED": "S-6-benzylpiperazin-2-one", + "IUPAC": "(6S)-6-benzylpiperazin-2-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 190.24600000000004, + "LOGP": 0.3170999999999997, + "TPSA": 41.129999999999995, + "POPULARITY": 11.8, + "PROTECTED": "TRUE", + "SMILES": "N2C[C@@H](NC(=O)C2)Cc1ccccc1", + "INCHIKEY": "PGNYGDAFMUYUNJ-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "S-Nip", + "FULL_NAME": "(S)-Nipecotic acid", + "IUPAC_CONDENSED": "(S)-Nip", + "IUPAC": "(3S)-piperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 186.23599999999996, - "LOGP": 0.3581999999999996, - "TPSA": 62.22, - "POPULARITY": 7.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 15.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(cscn1))C(=O)O", - "INCHIKEY": "SJJJQDIGKIMGTG-LURJTMIESA-N" + "SMILES": "N1C[C@H](CCC1)C(=O)O", + "INCHIKEY": "XJLSEXAGTJCILF-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Tyr_3F", - "FULL_NAME": "3-fluoro-L-tyrosine", - "IUPAC_CONDENSED": "Tyr(3-F)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "S-Nip_4SMe", + "FULL_NAME": "cis-4-Methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "(S)-Nip(4S-Me)", + "IUPAC": "(3S,4S)-4-methylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 199.18099999999995, - "LOGP": 0.48570000000000013, - "TPSA": 83.55, - "POPULARITY": 19.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.31659999999999994, + "TPSA": 49.33, + "POPULARITY": 10.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)c(F)c1))C(=O)O", - "INCHIKEY": "VIIAUOZUUGXERI-ZETCQYMHSA-N" + "SMILES": "N1C[C@H]([C@@H](C)CC1)C(=O)O", + "INCHIKEY": "WKOFYEXTIWYYNM-NTSWFWBYSA-N" }, { - "PQ_SYMBOL": "Phe_4OCHF2", - "FULL_NAME": "O4-(difluoromethyl)-L-tyrosine", - "IUPAC_CONDENSED": "Tyr(CHF2)", - "IUPAC": "(2S)-2-amino-3-(4-((difluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "S-Nip_5RCF3", + "FULL_NAME": "rac-(3R,5S)-5-(trifluoromethyl)piperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "(S)-Nip(5R-CF3)", + "IUPAC": "(3S,5R)-5-(trifluoromethyl)piperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 231.19799999999995, - "LOGP": 1.2424000000000002, - "TPSA": 72.55, - "POPULARITY": 5.1, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 197.15599999999998, + "LOGP": 0.859, + "TPSA": 49.33, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC(F)F)cc1))C(=O)O", - "INCHIKEY": "ITFQXKAULLPDSW-QMMMGPOBSA-N" + "SMILES": "N1C[C@H](C[C@H](C1)C(F)(F)F)C(=O)O", + "INCHIKEY": "FYCAOBWFMRWJHV-CRCLSJGQSA-N" }, { - "PQ_SYMBOL": "bAla_3RCF3", - "FULL_NAME": "(3S)-3-amino-4,4,4-trifluorobutanoic acid", - "IUPAC_CONDENSED": "bAla(3R-CF3)", - "IUPAC": "(3S)-3-amino-4,4,4-trifluorobutanoic acid", + "PQ_SYMBOL": "S-Nip_5SNH2", + "FULL_NAME": "3(s)-Aminopiperidine-5(r)-carboxylic acid", + "IUPAC_CONDENSED": "(S)-Nip(5S-NH2)", + "IUPAC": "(3R,5S)-5-aminopiperidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 157.091, - "LOGP": 0.3507, - "TPSA": 63.32000000000001, - "POPULARITY": 6.4, + "ANALOG": "Pro", + "MOL_WT": 144.174, + "LOGP": -0.9921999999999993, + "TPSA": 75.35, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(F)(F)F)CC(=O)O", - "INCHIKEY": "XRXQOEWWPPJVII-REOHCLBHSA-N" + "SMILES": "N1C[C@@H](C[C@H](N)C1)C(=O)O", + "INCHIKEY": "SRPMKKNIFNCJDV-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Dap_3RMe", - "FULL_NAME": "(2S,3R)-2,3-diaminobutanoic acid", - "IUPAC_CONDENSED": "Dap(3R-Me)", - "IUPAC": "(2S,3R)-2,3-diaminobutanoic acid", + "PQ_SYMBOL": "S-Nip_5SOMe", + "FULL_NAME": "rac-(3R,5S)-5-methoxypiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "(S)-Nip(5S-OMe)", + "IUPAC": "(3R,5S)-5-methoxypiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 118.136, - "LOGP": -1.2544999999999995, - "TPSA": 89.34, - "POPULARITY": 15.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.30450000000000027, + "TPSA": 58.56, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](C)N)C(=O)O", - "INCHIKEY": "SXGMVGOVILIERA-GBXIJSLDSA-N" + "SMILES": "N1C[C@@H](C[C@H](OC)C1)C(=O)O", + "INCHIKEY": "DJPOAMSLSHUTOZ-RITPCOANSA-N" }, { - "PQ_SYMBOL": "bAla_3RMe", - "FULL_NAME": "D-3-aminobutyric acid", - "IUPAC_CONDENSED": "bAla(3R-Me)", - "IUPAC": "(3R)-3-aminobutanoic acid", + "PQ_SYMBOL": "S-Nip_6RMe", + "FULL_NAME": "(3S,6R)-6-Methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "(S)-Nip(6R-Me)", + "IUPAC": "(3S,6R)-6-methylpiperidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 103.12099999999998, - "LOGP": -0.19170000000000004, - "TPSA": 63.32000000000001, - "POPULARITY": 18.8, + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C)CC(=O)O", - "INCHIKEY": "OQEBBZSWEGYTPG-GSVOUGTGSA-N" + "SMILES": "N1C[C@H](CC[C@H]1C)C(=O)O", + "INCHIKEY": "ITWDDDADSFZADI-RITPCOANSA-N" }, { - "PQ_SYMBOL": "NMe-bAla_3RMe", - "FULL_NAME": "N-methyl-D-3-aminobutyric acid", - "IUPAC_CONDENSED": "Me-bAla(3R-Me)", - "IUPAC": "(3R)-3-(methylamino)butanoic acid", + "PQ_SYMBOL": "S-Nip_6SMe", + "FULL_NAME": "(3R,6S)-6-Methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "(S)-Nip(6S-Me)", + "IUPAC": "(3R,6S)-6-methylpiperidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.06899999999999967, + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.4591, "TPSA": 49.33, - "POPULARITY": 17.4, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](C)CC(=O)O", - "INCHIKEY": "VWQSQYOPIHNGBY-SCSAIBSYSA-N" + "SMILES": "N1C[C@@H](CC[C@@H]1C)C(=O)O", + "INCHIKEY": "ITWDDDADSFZADI-NTSWFWBYSA-N" }, { - "PQ_SYMBOL": "bAla_3REtPh", - "FULL_NAME": "(3R)-3-amino-5-phenylpentanoic acid", - "IUPAC_CONDENSED": "bAla(3R-EtPh)", - "IUPAC": "(3R)-3-amino-5-phenylpentanoic acid", + "PQ_SYMBOL": "Sar", + "FULL_NAME": "N-methyl-glycine, sarcosine", + "IUPAC_CONDENSED": "Sar", + "IUPAC": "2-(methylamino)acetic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.4211999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 8.5, + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 89.09399999999998, + "LOGP": -0.7096000000000002, + "TPSA": 49.33, + "POPULARITY": 59.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccccc1))CC(=O)O", - "INCHIKEY": "CJJYCYZKUNRKFP-SNVBAGLBSA-N" + "SMILES": "N(C)CC(=O)O", + "INCHIKEY": "FSYKKLYZXJSNPZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAib_R", - "FULL_NAME": "(2R)-3-amino-2-methylpropanoic acid", - "IUPAC_CONDENSED": "bAib(R)", - "IUPAC": "(2R)-3-amino-2-methylpropanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ala", + "PQ_SYMBOL": "Sar-OMe", + "FULL_NAME": "methyl 2-(methylamino)acetate", + "IUPAC_CONDENSED": "Sar-OMe", + "IUPAC": "methyl 2-(methylamino)acetate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", "MOL_WT": 103.12099999999998, - "LOGP": -0.3342000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 18, + "LOGP": -0.6212000000000002, + "TPSA": 38.33, + "POPULARITY": 19.4, "PROTECTED": "TRUE", - "SMILES": "NC[C@@H](C)C(=O)O", - "INCHIKEY": "QCHPKSFMDHPSNR-GSVOUGTGSA-N" + "SMILES": "N(C)CC(=O)OC", + "INCHIKEY": "VXGABWCSZZWXPC-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "hPhe_34diCl", - "FULL_NAME": "3,4-dichloro-L-homophe", - "IUPAC_CONDENSED": "hPhe(3,4-diCl)", - "IUPAC": "(2S)-2-amino-4-(3,4-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "SeMet", + "FULL_NAME": "SELENOMETHIONINE", + "IUPAC_CONDENSED": "SeMet", + "IUPAC": "(2S)-2-amino-4-(methylselanyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379, + "ANALOG": "Met", + "MOL_WT": 196.10799999999998, + "LOGP": -0.041000000000000425, "TPSA": 63.32000000000001, - "POPULARITY": 4.7, + "POPULARITY": 49.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccc(Cl)c(Cl)c1))C(=O)O", - "INCHIKEY": "PHCCQGLRCCLUBD-VIFPVBQESA-N" + "SMILES": "N[C@@H](CC[Se]C)C(=O)O", + "INCHIKEY": "RJFAYQIBOAGBLC-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Phe_3F_5Cl", - "FULL_NAME": "(2S)-2-amino-3-(3-chloro-5-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-F,5-Cl)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-5-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Sec", + "FULL_NAME": "SELENOCYSTEINE", + "IUPAC_CONDENSED": "Sec", + "IUPAC": "(2R)-2-amino-3-selanylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 217.62699999999998, - "LOGP": 1.4335000000000002, + "ANALOG": "Cys", + "MOL_WT": 168.054, + "LOGP": -1.2826000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 3, + "POPULARITY": 28.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)cc(Cl)c1))C(=O)O", - "INCHIKEY": "DORXZOHSYXOQIU-QMMMGPOBSA-N" + "SMILES": "N[C@@H](C[SeH])C(=O)O", + "INCHIKEY": "ZKZBPNGNEQAJSX-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "NMe-Gly_cPent", - "FULL_NAME": "N-methyl-2-cyclopentyl-L-glycine", - "IUPAC_CONDENSED": "Me-Gly(cPent)", - "IUPAC": "(2S)-2-cyclopentyl-2-(methylamino)acetic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "Sec-NH2", + "FULL_NAME": "3-selanyl-L-alaninamide", + "IUPAC_CONDENSED": "Sec-NH2", + "IUPAC": "(2R)-2-amino-3-selanylpropanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 157.21300000000002, - "LOGP": 0.8492, - "TPSA": 49.33, - "POPULARITY": 11.4, - "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](C1(CCCC1))C(=O)O", - "INCHIKEY": "WPRPSYRCLINFTF-ZETCQYMHSA-N" + "MOL_WT": 167.07000000000002, + "LOGP": -1.8819, + "TPSA": 69.11, + "POPULARITY": 5.1, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)N)C[SeH]", + "INCHIKEY": "CLZAHPNIIBPCBI-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "hPhe_4CF3", - "FULL_NAME": "4-trifluoromethyl-L-homophe", - "IUPAC_CONDENSED": "hPhe(4-CF3)", - "IUPAC": "(2S)-2-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "Sec_Mbzl", + "FULL_NAME": "3-[(4-Methylbenzyl)seleno]-L-alanine", + "IUPAC_CONDENSED": "Sec(Mbzl)", + "IUPAC": "(2R)-2-amino-3-[(4-methylphenyl)methylselanyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999995, - "LOGP": 2.0499, + "ANALOG": "Cys", + "MOL_WT": 272.20599999999996, + "LOGP": 1.0294199999999996, "TPSA": 63.32000000000001, - "POPULARITY": 9.4, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccc(cc1)C(F)(F)F))C(=O)O", - "INCHIKEY": "VOINSBLLXKDEJC-VIFPVBQESA-N" + "SMILES": "N[C@@H](C[Se]Cc1(ccc(C)cc1))C(=O)O", + "INCHIKEY": "JKMVVSOYPSFMIC-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "NMe-Chg", - "FULL_NAME": "N-methyl-L-cyclohexylglycine", - "IUPAC_CONDENSED": "Me-Chg", - "IUPAC": "(2S)-2-cyclohexyl-2-(methylamino)acetic acid", + "PQ_SYMBOL": "Sec_Me", + "FULL_NAME": "(R)-2-amino-3-(methylselanyl)propanoic acid", + "IUPAC_CONDENSED": "Sec(Me)", + "IUPAC": "(2R)-2-amino-3-(methylselanyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.2392999999999998, - "TPSA": 49.33, - "POPULARITY": 13.1, + "ANALOG": "Cys", + "MOL_WT": 182.081, + "LOGP": -0.4311000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](C1(CCCCC1))C(=O)O", - "INCHIKEY": "VBSXCVMRXXJTLX-QMMMGPOBSA-N" + "SMILES": "N[C@@H](C[Se]C)C(=O)O", + "INCHIKEY": "XDSSPSLGNGIIHP-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "NMe-Hse_Me", - "FULL_NAME": "N,O-dimethyl-L-homoserine", - "IUPAC_CONDENSED": "Me-Hse(Me)", - "IUPAC": "(2S)-4-methoxy-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Sec_Mob", + "FULL_NAME": "(2R)-2-amino-3-[(4-methoxyphenyl)methylselanyl]propanoic acid", + "IUPAC_CONDENSED": "Sec(Mob)", + "IUPAC": "(2R)-2-amino-3-(((4-methoxyphenyl)methyl)selanyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 147.174, - "LOGP": -0.30450000000000027, - "TPSA": 58.56, - "POPULARITY": 12.4, + "ANALOG": "Cys", + "MOL_WT": 288.205, + "LOGP": 0.7295999999999996, + "TPSA": 72.55, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCOC)C(=O)O", - "INCHIKEY": "ZUWJAIZCMGDJBQ-YFKPBYRVSA-N" + "SMILES": "N[C@@H](C[Se]Cc1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "JWOVEICZZWRECX-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Gly_cBu", - "FULL_NAME": "2-cyclobutyl-L-glycine", - "IUPAC_CONDENSED": "Gly(cBu)", - "IUPAC": "(2S)-2-amino-2-cyclobutylacetic acid", + "PQ_SYMBOL": "Ser-Gly", + "FULL_NAME": "L-serylglycine", + "IUPAC_CONDENSED": "Ser-Gly", + "IUPAC": "2-((1S)-1-amino-2-hydroxyethylcarbonylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 6.1, + "ANALOG": "Gly", + "MOL_WT": 162.145, + "LOGP": -2.4932, + "TPSA": 112.65000000000002, + "POPULARITY": 14.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C1(CCC1))C(=O)O", - "INCHIKEY": "FZENWFNLDOYYFB-YFKPBYRVSA-N" + "SMILES": "N(C(=O)[C@@H](N)CO)CC(=O)O", + "INCHIKEY": "WOUIMBGNEUWXQG-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "5Pal_2F", - "FULL_NAME": "(2S)-2-amino-3-(6-fluoropyridin-3-yl)propanoic Acid", - "IUPAC_CONDENSED": "5Pal(2-F)", - "IUPAC": "(2S)-2-amino-3-(6-fluoropyridin-3-yl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 184.17, - "LOGP": 0.17509999999999998, - "TPSA": 76.21, - "POPULARITY": 3.7, + "PQ_SYMBOL": "Ser-NH2", + "FULL_NAME": "AMINOSERINE", + "IUPAC_CONDENSED": "Ser-NH2", + "IUPAC": "(2S)-2-amino-3-hydroxypropanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 104.109, + "LOGP": -2.2087, + "TPSA": 89.34, + "POPULARITY": 24.3, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)N)CO", + "INCHIKEY": "MGOGKPMIZGEGOZ-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "Ser-OBn", + "FULL_NAME": "Serine benzyl ester", + "IUPAC_CONDENSED": "Ser-OBn", + "IUPAC": "benzyl (2S)-2-amino-3-hydroxypropanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 195.21800000000002, + "LOGP": 0.049399999999999666, + "TPSA": 72.55, + "POPULARITY": 9.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)nc1))C(=O)O", - "INCHIKEY": "PSPBMVIGHPBZQZ-LURJTMIESA-N" + "SMILES": "N[C@@H](CO)C(=O)OCc1ccccc1", + "INCHIKEY": "IIDNACBMUWTYIV-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-Leu_45dehydro", - "FULL_NAME": "(2S)-4-methyl-2-(methylamino)pent-4-enoic acid", - "IUPAC_CONDENSED": "Me-Leu(4,5-dehydro)", - "IUPAC": "(2S)-4-methyl-2-(methylamino)pent-4-enoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.6251999999999998, - "TPSA": 49.33, - "POPULARITY": 11.3, + "PQ_SYMBOL": "Ser-OMe", + "FULL_NAME": "L-Serine methyl ester", + "IUPAC_CONDENSED": "Ser-OMe", + "IUPAC": "methyl (2S)-2-amino-3-hydroxypropanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 119.11999999999999, + "LOGP": -1.521, + "TPSA": 72.55, + "POPULARITY": 24.7, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CC(=C)C)C(=O)O", - "INCHIKEY": "UDWJKFFVEHTELV-LURJTMIESA-N" + "SMILES": "N[C@@H](CO)C(=O)OC", + "INCHIKEY": "ANSUDRATXSJBLY-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Phe_3Ac", - "FULL_NAME": "(2S)-2-amino-5-[[amino-(cyanoamino)methylidene]amino]pentanoic acid", - "IUPAC_CONDENSED": "Phe(3-Ac)", - "IUPAC": "(2S)-3-(3-(acetyl)phenyl)-2-aminopropanoic acid", + "PQ_SYMBOL": "Ser-ol-", + "FULL_NAME": "2-amino-1,3-propanediol", + "IUPAC_CONDENSED": "Ser-ol-", + "IUPAC": "2-aminopropane-1,3-diol", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 91.11, + "LOGP": -1.7017, + "TPSA": 66.48, + "POPULARITY": 15.0, + "PROTECTED": "FALSE", + "SMILES": "NC(CO)CO", + "INCHIKEY": "KJJPLEZQSCZCKE-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "SerO-Gaba4-NHCO-Leu-al", + "FULL_NAME": "(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate", + "IUPAC_CONDENSED": "Ser(O-Gaba(4-NHCO-Leu))-al", + "IUPAC": "(2S)-2-amino-3-oxopropyl 4-((1S)-1-hydroxy-3-methylbutylcarbonylamino)butanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 288.344, + "LOGP": -0.6407999999999991, + "TPSA": 118.72000000000001, + "POPULARITY": 3.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C=O)COC(=O)CCCNC(=O)[C@@H](O)CC(C)C", + "INCHIKEY": "GRIOOHXHRRRAIS-MNOVXSKESA-N" + }, + { + "PQ_SYMBOL": "Ser_2OHiBu", + "FULL_NAME": "(2S)-2-amino-3-(2-hydroxy-2-methylpropoxy)propanoic acid", + "IUPAC_CONDENSED": "Ser(2-OH-iBu)", + "IUPAC": "(2S)-2-amino-3-(2-hydroxy-2-methylpropoxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 207.22899999999996, - "LOGP": 0.8435999999999999, - "TPSA": 80.39, - "POPULARITY": 4.2, + "ANALOG": "Ser", + "MOL_WT": 177.2, + "LOGP": -0.8142000000000005, + "TPSA": 92.78000000000002, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)C(=O)C))C(=O)O", - "INCHIKEY": "IBCKYXVMEMSMQM-JTQLQIEISA-N" + "SMILES": "N[C@@H](COCC(O)(C)C)C(=O)O", + "INCHIKEY": "NDCYDVNZZUMZOC-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "D-Tic_7OMe", - "FULL_NAME": "(3R)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", - "IUPAC_CONDENSED": "D-Tic(7-OMe)", - "IUPAC": "(4R)-9-methoxy-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + "PQ_SYMBOL": "Ser_2PyranoseNAc_RSSRRRRRRR", + "FULL_NAME": "(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Ser(2Pyranose-NAc(RSSRRRRRRR))", + "IUPAC": "(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 207.22899999999996, - "LOGP": 0.7941, - "TPSA": 58.56, - "POPULARITY": 5.8, + "ANALOG": "Ser", + "MOL_WT": 470.4280000000001, + "LOGP": -5.817199999999991, + "TPSA": 250.7199999999999, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N2[C@H](Cc1(ccc(OC)cc1C2))C(=O)O", - "INCHIKEY": "YDNMAPUCPGTICT-SNVBAGLBSA-N" + "SMILES": "CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O", + "INCHIKEY": "XDMCWZFLLGVIID-ULCOMTOUSA-N" }, { - "PQ_SYMBOL": "Gly_4piperidyl", - "FULL_NAME": "(2S)-2-amino-2-piperidin-4-ylacetic acid", - "IUPAC_CONDENSED": "Gly(4-piperidyl)", - "IUPAC": "(2S)-2-amino-2-(piperidin-4-yl)acetic acid", + "PQ_SYMBOL": "Ser_3OH3Mebutyl", + "FULL_NAME": "(2S)-2-amino-3-(3-hydroxy-3-methylbutoxy)propanoic acid", + "IUPAC_CONDENSED": "Ser(3-OH-3-Me-butyl)", + "IUPAC": "(2S)-2-amino-3-(3-hydroxy-3-methylbutoxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 158.20100000000002, - "LOGP": -0.6021000000000001, - "TPSA": 75.35, - "POPULARITY": 9.8, + "ANALOG": "Ser", + "MOL_WT": 191.22699999999998, + "LOGP": -0.4241000000000004, + "TPSA": 92.78000000000002, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C1(CCNCC1))C(=O)O", - "INCHIKEY": "SRMWKNUAAAAUED-LURJTMIESA-N" + "SMILES": "N[C@@H](COCCC(O)(C)C)C(=O)O", + "INCHIKEY": "LWWOHLCMDDVCIZ-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Tic_5Me", - "FULL_NAME": "(3S)-5-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", - "IUPAC_CONDENSED": "Tic(5-Me)", - "IUPAC": "(4S)-7-methyl-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + "PQ_SYMBOL": "Ser_3SCF3", + "FULL_NAME": "(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-hydroxybutanoate", + "IUPAC_CONDENSED": "Ser(3S-CF3)", + "IUPAC": "(2S,3S)-2-azaniumyl-4,4,4-trifluoro-3-hydroxybutanoate", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 191.22999999999996, - "LOGP": 1.09392, - "TPSA": 49.33, - "POPULARITY": 3.1, + "ANALOG": "Thr", + "MOL_WT": 173.09, + "LOGP": -0.6785000000000001, + "TPSA": 83.55, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](Cc1(c(C)cccc1C2))C(=O)O", - "INCHIKEY": "QLFCCSYNIFSINY-JTQLQIEISA-N" + "SMILES": "N[C@@H]([C@H](O)C(F)(F)F)C(=O)O", + "INCHIKEY": "ITYVCUQVLKIGEY-LWMBPPNESA-N" }, { - "PQ_SYMBOL": "Phe_3Me_4Cl", - "FULL_NAME": "3-Methyl-4-Chloro-L-Phenylalanine", - "IUPAC_CONDENSED": "Phe(3-Me,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "Ser_Ac", + "FULL_NAME": "O-Acetyl-L-Serine", + "IUPAC_CONDENSED": "Ser(Ac)", + "IUPAC": "(2S)-2-amino-3-(acetoxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6028200000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 4.2, + "ANALOG": "Ser", + "MOL_WT": 147.13, + "LOGP": -1.0385999999999997, + "TPSA": 89.62, + "POPULARITY": 29.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)c(C)c1))C(=O)O", - "INCHIKEY": "ZOZGQWCBCFNPJE-VIFPVBQESA-N" + "SMILES": "N[C@@H](COC(=O)C)C(=O)O", + "INCHIKEY": "VZXPDPZARILFQX-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "D-Aze", - "FULL_NAME": "D-2-carboxyazetidine", - "IUPAC_CONDENSED": "D-Aze", - "IUPAC": "(2R)azetidine-2-carboxylic acid", + "PQ_SYMBOL": "Ser_Bn", + "FULL_NAME": "O-benzyl-L-serine", + "IUPAC_CONDENSED": "Ser(Bn)", + "IUPAC": "(2S)-2-amino-3-benzyloxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 101.10499999999999, - "LOGP": -0.5671000000000002, - "TPSA": 49.33, - "POPULARITY": 13.2, + "ANALOG": "Ser", + "MOL_WT": 195.218, + "LOGP": 0.6151, + "TPSA": 72.55, + "POPULARITY": 21.4, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CC1)C(=O)O", - "INCHIKEY": "IADUEWIQBXOCDZ-GSVOUGTGSA-N" + "SMILES": "N[C@@H](COCc1(ccccc1))C(=O)O", + "INCHIKEY": "IDGQXGPQOGUGIX-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3SCH2cHex", - "FULL_NAME": "(S)-3-Amino-4-cyclohexylbutanoic acid", - "IUPAC_CONDENSED": "bAla(3S-CH2cHex)", - "IUPAC": "(3S)-3-amino-4-cyclohexylbutanoic acid", + "PQ_SYMBOL": "Ser_Bu", + "FULL_NAME": "(2S)-2-azanyl-3-butoxy-propanoic acid", + "IUPAC_CONDENSED": "Ser(Bu)", + "IUPAC": "(2S)-2-amino-3-butoxypropanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 185.267, - "LOGP": 1.7588, - "TPSA": 63.32000000000001, - "POPULARITY": 9, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 161.201, + "LOGP": 0.21499999999999936, + "TPSA": 72.55, + "POPULARITY": 15.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC1(CCCCC1))CC(=O)O", - "INCHIKEY": "KFJPIMWRYYGPGM-VIFPVBQESA-N" + "SMILES": "N[C@@H](COCCCC)C(=O)O", + "INCHIKEY": "BVQOXKZMEATPAE-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Pro_4SMe", - "FULL_NAME": "(2S,4S)-4-methylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(4S-Me)", - "IUPAC": "(2S,4S)-4-methylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Ser_CF3", + "FULL_NAME": "(S)-2-Amino-3-(trifluoromethoxy)propanoic acid", + "IUPAC_CONDENSED": "Ser(CF3)", + "IUPAC": "(2S)-2-amino-3-((trifluoromethyl)oxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.06899999999999967, - "TPSA": 49.33, - "POPULARITY": 14.7, + "ANALOG": "Ser", + "MOL_WT": 173.09, + "LOGP": -0.06529999999999997, + "TPSA": 72.55, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](C)C1)C(=O)O", - "INCHIKEY": "KKJQZEWNZXRJFG-WHFBIAKZSA-N" + "SMILES": "N[C@@H](COC(F)(F)F)C(=O)O", + "INCHIKEY": "BGDJXHSDJCFWPX-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "Dap_CONH2", - "FULL_NAME": "Albizziin, 3-((aminocarbonyl)amino)-L-Alanine", - "IUPAC_CONDENSED": "Dap(CONH2)", - "IUPAC": "(2S)-2-amino-3-(carbamoylamino)propanoic acid", + "PQ_SYMBOL": "Ser_CH2CONHtBu", + "FULL_NAME": "(2S)-2-amino-3-[2-(tert-butylamino)-2-oxoethoxy]propanoic acid", + "IUPAC_CONDENSED": "Ser(CH2CONHtBu)", + "IUPAC": "(2S)-2-amino-3-((2-((tert-butyl)amino)-2-oxoethyl)oxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 147.13400000000001, - "LOGP": -1.9333999999999998, - "TPSA": 118.44000000000001, - "POPULARITY": 9.4, + "ANALOG": "Ser", + "MOL_WT": 218.253, + "LOGP": -0.6703999999999992, + "TPSA": 101.64999999999999, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CNC(=O)N)C(=O)O", - "INCHIKEY": "GZYFIMLSHBLMKF-REOHCLBHSA-N" + "SMILES": "N[C@@H](COCC(=O)NC(C)(C)C)C(=O)O", + "INCHIKEY": "GPTHNDPQMQMZHV-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Tic_5Me", - "FULL_NAME": "(3R)-5-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", - "IUPAC_CONDENSED": "D-Tic(5-Me)", - "IUPAC": "(4R)-7-methyl-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + "PQ_SYMBOL": "Ser_CH2cHex", + "FULL_NAME": "O-(cyclohexylmethyl)-L-serine", + "IUPAC_CONDENSED": "Ser(CH2cHex)", + "IUPAC": "(2S)-2-amino-3-(cyclohexylmethoxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 191.22999999999996, - "LOGP": 1.09392, - "TPSA": 49.33, - "POPULARITY": 3.5, + "ANALOG": "Ser", + "MOL_WT": 201.26599999999996, + "LOGP": 0.9951999999999996, + "TPSA": 72.55, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N2[C@H](Cc1(c(C)cccc1C2))C(=O)O", - "INCHIKEY": "QLFCCSYNIFSINY-SNVBAGLBSA-N" + "SMILES": "N[C@@H](COCC1(CCCCC1))C(=O)O", + "INCHIKEY": "GPAONAQVNZKTIE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Trp_For", - "FULL_NAME": "1-Formyl-L-tryptophan", - "IUPAC_CONDENSED": "Trp(For)", - "IUPAC": "(2S)-2-amino-3-(1-(formyl)-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Ser_CH2cPr", + "FULL_NAME": "(2S)-2-amino-3-(cyclopropylmethoxy)propanoic acid", + "IUPAC_CONDENSED": "Ser(CH2cPr)", + "IUPAC": "(2S)-2-amino-3-(cyclopropylmethoxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 232.239, - "LOGP": 0.6340000000000001, - "TPSA": 85.32000000000001, - "POPULARITY": 11.9, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cn(C=O)c2(ccccc12)))C(=O)O", - "INCHIKEY": "KRUDZOGZZBVSHD-JTQLQIEISA-N" + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.17510000000000053, + "TPSA": 72.55, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](COCC1(CC1))C(=O)O", + "INCHIKEY": "UXWAOSFQNVSTBP-LURJTMIESA-N" }, { - "PQ_SYMBOL": "2-azaBCH3101R3S5R-3-CO2H", - "FULL_NAME": "(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid", - "IUPAC_CONDENSED": "2-azaBCH[3.1.0](1R,3S,5R)-3-CO2H", - "IUPAC": "(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid", + "PQ_SYMBOL": "Ser_CHF2", + "FULL_NAME": "O-(Difluoromethyl)-L-serine", + "IUPAC_CONDENSED": "Ser(CHF2)", + "IUPAC": "(2S)-2-amino-3-(difluoromethoxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 127.14299999999999, - "LOGP": -0.17860000000000015, - "TPSA": 49.33, - "POPULARITY": 14.3, + "ANALOG": "Ser", + "MOL_WT": 155.1, + "LOGP": -0.3624999999999999, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H]2(C[C@@H]12))C(=O)O", - "INCHIKEY": "XBEMWFUKTKDJKP-WDCZJNDASA-N" + "SMILES": "N[C@@H](COC(F)F)C(=O)O", + "INCHIKEY": "RVEKWELYJPXRIG-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "Ser_Bu", - "FULL_NAME": "(2S)-2-azanyl-3-butoxy-propanoic acid", - "IUPAC_CONDENSED": "Ser(Bu)", - "IUPAC": "(2S)-2-amino-3-butoxypropanoic acid", + "PQ_SYMBOL": "Ser_CONMe2", + "FULL_NAME": "(2~{S})-2-azanyl-3-(dimethylcarbamoyloxy)propanoic acid", + "IUPAC_CONDENSED": "Ser(CONMe2)", + "IUPAC": "(2S)-2-amino-3-(dimethylcarbamoyloxy)propanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 176.172, + "LOGP": -0.9035, + "TPSA": 92.86, + "POPULARITY": 4.0, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](COC(=O)N(C)C)C(=O)O", + "INCHIKEY": "YZZSSACJQJKEJY-BYPYZUCNSA-N" + }, + { + "PQ_SYMBOL": "Ser_Et", + "FULL_NAME": "(2S)-2-Amino-3-ethoxypropanoic acid", + "IUPAC_CONDENSED": "Ser(Et)", + "IUPAC": "(2S)-2-amino-3-ethoxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Ser", - "MOL_WT": 161.201, - "LOGP": 0.21499999999999936, + "MOL_WT": 133.147, + "LOGP": -0.5652000000000004, "TPSA": 72.55, - "POPULARITY": 12.9, + "POPULARITY": 13.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COCCCC)C(=O)O", - "INCHIKEY": "BVQOXKZMEATPAE-LURJTMIESA-N" + "SMILES": "N[C@@H](COCC)C(=O)O", + "INCHIKEY": "AFGCRUGTZPDWSF-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "D-Dap_CONH2", - "FULL_NAME": "D-Albizziin, 3-((aminocarbonyl)amino)-D-Alanine", - "IUPAC_CONDENSED": "D-Dap(CONH2)", - "IUPAC": "(2R)-2-amino-3-(carbamoylamino)propanoic acid", + "PQ_SYMBOL": "Ser_EtNH2", + "FULL_NAME": "O-(2-aminoethyl)-L-serine", + "IUPAC_CONDENSED": "Ser(EtNH2)", + "IUPAC": "(2S)-2-amino-3-((2-aminoethyl)oxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 147.13400000000001, - "LOGP": -1.9333999999999998, - "TPSA": 118.44000000000001, - "POPULARITY": 5.9, + "ANALOG": "Ser", + "MOL_WT": 148.162, + "LOGP": -1.6263999999999985, + "TPSA": 98.57000000000001, + "POPULARITY": 11.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CNC(=O)N)C(=O)O", - "INCHIKEY": "GZYFIMLSHBLMKF-UWTATZPHSA-N" + "SMILES": "N[C@@H](COCCN)C(=O)O", + "INCHIKEY": "SLTGLTLBIVDQKE-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "aHyp_Me", - "FULL_NAME": "(2S,4S)-4-methoxypyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "aHyp(Me)", - "IUPAC": "(2S,4S)-4-methoxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Ser_EtO2H", + "FULL_NAME": "O-(Carboxymethyl)-L-serine", + "IUPAC_CONDENSED": "Ser(EtO2H)", + "IUPAC": "(2S)-2-amino-3-(carboxymethoxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 145.15800000000002, - "LOGP": -0.5521, - "TPSA": 58.56, - "POPULARITY": 11.6, + "ANALOG": "Ser", + "MOL_WT": 163.129, + "LOGP": -1.5004999999999988, + "TPSA": 109.85000000000001, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](OC)C1)C(=O)O", - "INCHIKEY": "RNXKXUOGQKYKTH-WHFBIAKZSA-N" + "SMILES": "N[C@@H](COCC(=O)O)C(=O)O", + "INCHIKEY": "YHAOCTNMVPIAJZ-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Ala_fluoren9yl", - "FULL_NAME": "(2S)-2-amino-3-(9H-fluoren-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(fluoren-9-yl)", - "IUPAC": "(2S)-2-amino-3-(tricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-11-yl)propanoic acid", + "PQ_SYMBOL": "Ser_EtOEtOEtN3", + "FULL_NAME": "(2S)-2-amino-3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoic acid", + "IUPAC_CONDENSED": "Ser(EtOEtOEtN3)", + "IUPAC": "(2S)-2-amino-3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 253.30099999999996, - "LOGP": 2.2122, - "TPSA": 63.32000000000001, - "POPULARITY": 2.8, + "ANALOG": "Ser", + "MOL_WT": 262.26599999999996, + "LOGP": -0.2416000000000001, + "TPSA": 139.77, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc2(c(c1)Cc3(ccccc23))))C(=O)O", - "INCHIKEY": "GLWFDTWIDROQIY-HNNXBMFYSA-N" + "SMILES": "N[C@@H](COCCOCCOCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "BHNVZMHTTIZOKQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Ser_allyl", - "FULL_NAME": "(2R)-2-amino-3-prop-2-enoxypropanoic acid", - "IUPAC_CONDENSED": "D-Ser(allyl)", - "IUPAC": "(2R)-2-amino-3-((prop-2-en-1-yl)oxy)propanoic acid", + "PQ_SYMBOL": "Ser_EtOMe", + "FULL_NAME": "(S)-2-amino-3-(2-methoxyethoxy)propanoic acid", + "IUPAC_CONDENSED": "Ser(EtOMe)", + "IUPAC": "(2S)-2-amino-3-((2-methoxyethyl)oxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Ser", - "MOL_WT": 145.158, - "LOGP": -0.3991000000000003, - "TPSA": 72.55, - "POPULARITY": 7.7, + "MOL_WT": 163.173, + "LOGP": -0.9386999999999996, + "TPSA": 81.78, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](COCC=C)C(=O)O", - "INCHIKEY": "PLTOASLATKFEBR-RXMQYKEDSA-N" + "SMILES": "N[C@@H](COCCOC)C(=O)O", + "INCHIKEY": "ZOMRDSPJEFYHEH-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Trp_EtO2H", - "FULL_NAME": "(2S)-2-amino-3-[1-(carboxymethyl)indol-3-yl]propanoic acid", - "IUPAC_CONDENSED": "Trp(EtO2H)", - "IUPAC": "(2S)-2-amino-3-(1-(2-hydroxy-2-oxoethyl)-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Ser_Me", + "FULL_NAME": "O-Methyl-L-Serine", + "IUPAC_CONDENSED": "Ser(Me)", + "IUPAC": "(2S)-2-amino-3-methoxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 262.265, - "LOGP": 0.6802999999999993, - "TPSA": 105.55, - "POPULARITY": 9, + "ANALOG": "Ser", + "MOL_WT": 119.11999999999998, + "LOGP": -0.9552999999999998, + "TPSA": 72.55, + "POPULARITY": 22.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cn(CC(=O)O)c2(ccccc12)))C(=O)O", - "INCHIKEY": "NUIINCMATQEUSS-JTQLQIEISA-N" + "SMILES": "N[C@@H](COC)C(=O)O", + "INCHIKEY": "KNTFCRCCPLEUQZ-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "bAla_3RCH2cHex", - "FULL_NAME": "(R)-3-Amino-4-cyclohexylbutanoic acid", - "IUPAC_CONDENSED": "bAla(3R-CH2cHex)", - "IUPAC": "(3R)-3-amino-4-cyclohexylbutanoic acid", + "PQ_SYMBOL": "Ser_OAla", + "FULL_NAME": "O-(L-alanyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Ala)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-aminoethylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 185.267, - "LOGP": 1.7588, - "TPSA": 63.32000000000001, - "POPULARITY": 7.9, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 176.17199999999997, + "LOGP": -1.7112999999999987, + "TPSA": 115.64, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC1(CCCCC1))CC(=O)O", - "INCHIKEY": "KFJPIMWRYYGPGM-SECBINFHSA-N" + "SMILES": "N[C@@H](COC(=O)[C@H](C)N)C(=O)O", + "INCHIKEY": "LUIRFVVZMTXCLG-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Thr_Ac", - "FULL_NAME": "(2S,3R)-3-acetyloxy-2-aminobutanoic acid", - "IUPAC_CONDENSED": "Thr(Ac)", - "IUPAC": "(2S,3R)-2-amino-3-(acetoxy)butanoic acid", + "PQ_SYMBOL": "Ser_OArg", + "FULL_NAME": "O-(L-arginyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Arg)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-4-(((amino)(imino)methyl)amino)butylcarbonyloxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 161.15699999999998, - "LOGP": -0.6501000000000001, - "TPSA": 89.62, - "POPULARITY": 18.6, + "ANALOG": "Arg", + "MOL_WT": 261.282, + "LOGP": -2.4679299999999973, + "TPSA": 177.54, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)C)C)C(=O)O", - "INCHIKEY": "GOVSRIMJZNIFHS-WUJLRWPWSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O", + "INCHIKEY": "WVJYMQMPIZUASP-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "Ser_Et", - "FULL_NAME": "(2S)-2-Amino-3-ethoxypropanoic acid", - "IUPAC_CONDENSED": "Ser(Et)", - "IUPAC": "(2S)-2-amino-3-ethoxypropanoic acid", + "PQ_SYMBOL": "Ser_OAsn", + "FULL_NAME": "O-(L-asparaginyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Asn)", + "IUPAC": "(2S)-2-amino-3-((1S)-1,3-diamino-3-oxopropylcarbonyloxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Ser", - "MOL_WT": 133.147, - "LOGP": -0.5652000000000004, - "TPSA": 72.55, - "POPULARITY": 13.7, + "MOL_WT": 219.19699999999997, + "LOGP": -2.8557999999999977, + "TPSA": 158.73, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COCC)C(=O)O", - "INCHIKEY": "AFGCRUGTZPDWSF-BYPYZUCNSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)CC(=O)N)C(=O)O", + "INCHIKEY": "XBSLWEZXUKNJHF-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "D-Ser_Et", - "FULL_NAME": "(2R)-2-Amino-3-ethoxypropanoic acid", - "IUPAC_CONDENSED": "D-Ser(Et)", - "IUPAC": "(2R)-2-amino-3-ethoxypropanoic acid", + "PQ_SYMBOL": "Ser_OAsp", + "FULL_NAME": "(S)-3-amino-4-((S)-2-amino-2-carboxyethoxy)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Ser(O-Asp)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-3-hydroxy-3-oxopropylcarbonyloxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Ser", - "MOL_WT": 133.147, - "LOGP": -0.5652000000000004, - "TPSA": 72.55, - "POPULARITY": 11.7, + "MOL_WT": 220.18099999999998, + "LOGP": -2.256499999999998, + "TPSA": 152.94, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](COCC)C(=O)O", - "INCHIKEY": "AFGCRUGTZPDWSF-SCSAIBSYSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)CC(=O)O)C(=O)O", + "INCHIKEY": "XEBMHEOSBKVUSV-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Phe_35diCF3", - "FULL_NAME": "(2S)-2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Phe(3,5-diCF3)", - "IUPAC": "(2S)-2-amino-3-(3,5-bis(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Ser_OGln", + "FULL_NAME": "(2S)-2-amino-3-[(2S)-2,5-diamino-5-oxopentanoyl]oxypropanoic acid", + "IUPAC_CONDENSED": "Ser(O-Gln)", + "IUPAC": "(2S)-2-amino-3-((1S)-1,4-diamino-4-oxobutylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 301.186, - "LOGP": 2.6786000000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 8.5, + "CLASS": "epsilon", + "ANALOG": "Gln", + "MOL_WT": 233.224, + "LOGP": -2.4656999999999973, + "TPSA": 158.73, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(cc(c1)C(F)(F)F)C(F)(F)F))C(=O)O", - "INCHIKEY": "NMTMNIDBMOGRKI-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCC(=O)N)C(=O)OC[C@H](N)C(=O)O", + "INCHIKEY": "NITGXFWLRQKSKJ-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Azi", - "FULL_NAME": "(2S)-aziridine-2-carboxylic acid", - "IUPAC_CONDENSED": "Azi", - "IUPAC": "(2S)-aziridine-2-carboxylic acid", + "PQ_SYMBOL": "Ser_OGlu", + "FULL_NAME": "(S)-4-amino-5-((S)-2-amino-2-carboxyethoxy)-5-oxopentanoic acid", + "IUPAC_CONDENSED": "Ser(O-Glu)", + "IUPAC": "(4S)-4-amino-4-(((2S)-2-amino-3-hydroxy-3-oxopropoxy)carbonyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 87.07799999999999, - "LOGP": -0.9572, - "TPSA": 59.24000000000001, - "POPULARITY": 10.4, + "ANALOG": "Ser", + "MOL_WT": 234.20799999999997, + "LOGP": -1.8663999999999978, + "TPSA": 152.94, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C1)C(=O)O", - "INCHIKEY": "WBGBOXYJYPVLQJ-REOHCLBHSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)CCC(=O)O)C(=O)O", + "INCHIKEY": "JCWTXEASOZBHFE-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "D-Ala_CN", - "FULL_NAME": "(2R)-2-amino-3-cyanopropanoic acid", - "IUPAC_CONDENSED": "D-Ala(CN)", - "IUPAC": "(2R)-2-amino-3-cyanopropanoic acid", + "PQ_SYMBOL": "Ser_OGly", + "FULL_NAME": "(2S)-2-amino-3-(2-aminoacetyl)oxypropanoic acid", + "IUPAC_CONDENSED": "Ser(O-Gly)", + "IUPAC": "(2S)-2-amino-3-(aminomethylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "epsilon", "ANALOG": "X", - "MOL_WT": 114.10399999999998, - "LOGP": -0.6880200000000001, - "TPSA": 87.11, - "POPULARITY": 8.7, + "MOL_WT": 162.145, + "LOGP": -2.0997999999999992, + "TPSA": 115.64, + "POPULARITY": 14.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC#N)C(=O)O", - "INCHIKEY": "BXRLWGXPSRYJDZ-GSVOUGTGSA-N" + "SMILES": "NCC(=O)OC[C@H](N)C(=O)O", + "INCHIKEY": "UCCAORFDUCOVNR-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Hse_Ph", - "FULL_NAME": "(2S)-2-amino-4-phenoxybutanoic acid", - "IUPAC_CONDENSED": "Hse(Ph)", - "IUPAC": "(2S)-2-amino-4-phenoxybutanoic acid", + "PQ_SYMBOL": "Ser_OHis", + "FULL_NAME": "O-(L-histidyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-His)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-(1H-imidazol-4-yl)ethylcarbonyloxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Ser", - "MOL_WT": 195.218, - "LOGP": 0.8674, - "TPSA": 72.55, - "POPULARITY": 12.3, + "MOL_WT": 242.235, + "LOGP": -1.7653999999999987, + "TPSA": 144.32, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCOc1(ccccc1))C(=O)O", - "INCHIKEY": "OZTJTXTWPFGIHY-VIFPVBQESA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)Cc1(c[nH]cn1))C(=O)O", + "INCHIKEY": "PAQXXADZWSMFKN-BQBZGAKWSA-N" }, { - "PQ_SYMBOL": "D-Lys_Me2", - "FULL_NAME": "D-N-epsilon-Dimethyllysine", - "IUPAC_CONDENSED": "D-Lys(Me2)", - "IUPAC": "(2R)-2-amino-6-(dimethylamino)hexanoic acid", + "PQ_SYMBOL": "Ser_OIle", + "FULL_NAME": "O-(L-isoleucyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Ile)", + "IUPAC": "(2S)-2-amino-3-((1S,2S)-1-amino-2-methylbutylcarbonyloxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 174.244, - "LOGP": 0.13020000000000004, - "TPSA": 66.56, - "POPULARITY": 11.1, + "ANALOG": "Ser", + "MOL_WT": 218.253, + "LOGP": -0.6850999999999996, + "TPSA": 115.64, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCN(C)C)C(=O)O", - "INCHIKEY": "XXEWFEBMSGLYBY-SSDOTTSWSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)[C@@H](C)CC)C(=O)O", + "INCHIKEY": "LSUNZJPKZOWBJP-ACZMJKKPSA-N" }, { - "PQ_SYMBOL": "NMe-Aib", - "FULL_NAME": "methyl alpha-aminoisobutyric acid (2-aminoalanine)", - "IUPAC_CONDENSED": "Me-Aib", - "IUPAC": "2-methyl-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Ser_OLeu", + "FULL_NAME": "O-(L-leucyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Leu)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-3-methylbutylcarbonyloxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.06899999999999967, - "TPSA": 49.33, - "POPULARITY": 18.2, + "ANALOG": "Ser", + "MOL_WT": 218.253, + "LOGP": -0.6850999999999996, + "TPSA": 115.64, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "N(C)C(C)(C)C(=O)O", - "INCHIKEY": "DLAMVQGYEVKIRE-UHFFFAOYSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)CC(C)C)C(=O)O", + "INCHIKEY": "MAILEPNVKHMLDQ-BQBZGAKWSA-N" }, { - "PQ_SYMBOL": "gGlu", - "FULL_NAME": "Gamma-L-Glutamic acid", - "IUPAC_CONDENSED": "gGlu", - "IUPAC": "(2S)-2-aminopentanedioic acid", + "PQ_SYMBOL": "Ser_OLys", + "FULL_NAME": "O-(L-lysyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Lys)", + "IUPAC": "(2S)-2-amino-3-((1S)-1,5-diaminopentylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Glu", - "MOL_WT": 147.13, - "LOGP": -0.7369000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 28.9, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C(=O)O)CCC(=O)O", - "INCHIKEY": "WHUUTDBJXJRKMK-VKHMYHEASA-N" + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 233.26799999999994, + "LOGP": -1.6021999999999972, + "TPSA": 141.66, + "POPULARITY": 3.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](COC(=O)[C@@H](N)CCCCN)C(=O)O", + "INCHIKEY": "CKPSQKYHBPKIFS-BQBZGAKWSA-N" }, { - "PQ_SYMBOL": "D-gGlu", - "FULL_NAME": "Gamma-D-Glutamic acid", - "IUPAC_CONDENSED": "D-gGlu", - "IUPAC": "(2R)-2-aminopentanedioic acid", + "PQ_SYMBOL": "Ser_OMet", + "FULL_NAME": "O-(L-methionyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Met)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-3-(methylsulfanyl)propylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Glu", - "MOL_WT": 147.13, - "LOGP": -0.7369000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 26.9, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](C(=O)O)CCC(=O)O", - "INCHIKEY": "WHUUTDBJXJRKMK-GSVOUGTGSA-N" + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 236.29299999999998, + "LOGP": -0.9780999999999991, + "TPSA": 115.64, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](COC(=O)[C@@H](N)CCSC)C(=O)O", + "INCHIKEY": "FXMUHQZXHNDOLK-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "2-amino-Ac5c_1S_2S", - "FULL_NAME": "(1S,2S)-2-Aminocyclopentanecarboxylic acid, (+)-Transpentacin", - "IUPAC_CONDENSED": "2-amino-Ac5c(1S,2S)", - "IUPAC": "(1S,2S)-2-aminocyclopentanecarboxylic acid", + "PQ_SYMBOL": "Ser_OPhe", + "FULL_NAME": "O-(L-phenylalanyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Phe)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-phenylethylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 8.3, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 252.27, + "LOGP": -0.4884999999999991, + "TPSA": 115.64, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1[C@H](CCC1)C(=O)O", - "INCHIKEY": "JWYOAMOZLZXDER-WHFBIAKZSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)Cc1(ccccc1))C(=O)O", + "INCHIKEY": "ZGABJPMNBMIYGX-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "bAla_3RCH2NHMe", - "FULL_NAME": "(3S,4R)-4-Amino-3-pyrrolidinecarboxylic acid", - "IUPAC_CONDENSED": "bAla(3R-CH2NHMe)", - "IUPAC": "(3S,4R)-4-aminopyrrolidine-3-carboxylic acid", + "PQ_SYMBOL": "Ser_OSer", + "FULL_NAME": "O-(L-seryl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Ser)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-hydroxyethylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 130.147, - "LOGP": -1.3822999999999994, - "TPSA": 75.35, - "POPULARITY": 5.8, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 192.171, + "LOGP": -2.738899999999998, + "TPSA": 135.87, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1[C@H](CNC1)C(=O)O", - "INCHIKEY": "RMNHPXDNGOBDOT-IMJSIDKUSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)CO)C(=O)O", + "INCHIKEY": "HIWWZBYXUFOXEL-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "bAla_3SsBu_S", - "FULL_NAME": "L-beta-Homoisoleucine", - "IUPAC_CONDENSED": "bAla(3S-sBu(S))", - "IUPAC": "(3R,4S)-3-amino-4-methylhexanoic acid", + "PQ_SYMBOL": "Ser_OThr", + "FULL_NAME": "O-(L-threonyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Thr)", + "IUPAC": "(2S)-2-amino-3-((1S,2R)-1-amino-2-hydroxypropylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ile", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 24.8, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 206.198, + "LOGP": -2.3503999999999987, + "TPSA": 135.87, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](C)CC)CC(=O)O", - "INCHIKEY": "JHEDYGILOIBOTL-NTSWFWBYSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)[C@H](O)C)C(=O)O", + "INCHIKEY": "HYSIMHWTLUDZPY-WISUUJSJSA-N" }, { - "PQ_SYMBOL": "bhMet", - "FULL_NAME": "L-beta-homomethionine", - "IUPAC_CONDENSED": "bhMet", - "IUPAC": "(3R)-3-amino-5-(methylsulfanyl)pentanoic acid", + "PQ_SYMBOL": "Ser_OTrp", + "FULL_NAME": "O-(L-tryptophyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Trp)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-(1H-indol-3-yl)ethylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Met", - "MOL_WT": 163.242, - "LOGP": 0.5414999999999996, - "TPSA": 63.32000000000001, - "POPULARITY": 16, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 291.3070000000001, + "LOGP": -0.007199999999999485, + "TPSA": 131.42999999999998, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCSC)CC(=O)O", - "INCHIKEY": "QWVNCDVONVDGDV-YFKPBYRVSA-N" + "SMILES": "N[C@@H](COC(=O)[C@@H](N)Cc2(c[nH]c1(ccccc12)))C(=O)O", + "INCHIKEY": "PAWPSMTXWOQIMI-QWRGUYRKSA-N" }, { - "PQ_SYMBOL": "bhTrp", - "FULL_NAME": "L-beta-homotryptophan", - "IUPAC_CONDENSED": "bhTrp", - "IUPAC": "(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid", + "PQ_SYMBOL": "Ser_OTyr", + "FULL_NAME": "O-(L-tyrosyl)-L-serine", + "IUPAC_CONDENSED": "Ser(O-Tyr)", + "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-(4-hydroxyphenyl)ethylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Trp", - "MOL_WT": 218.25599999999997, - "LOGP": 1.5124000000000004, - "TPSA": 79.11, - "POPULARITY": 18.4, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(ccccc12)))CC(=O)O", - "INCHIKEY": "DUVVFMLAHWNDJD-VIFPVBQESA-N" + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 268.269, + "LOGP": -0.782899999999999, + "TPSA": 135.87, + "POPULARITY": 5.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](COC(=O)[C@@H](N)Cc1(ccc(O)cc1))C(=O)O", + "INCHIKEY": "SFQVCDHAWHHWRN-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "bAla_3SBuNH2", - "FULL_NAME": "L-beta-homolysine", - "IUPAC_CONDENSED": "bAla(3S-BuNH2)", - "IUPAC": "(3S)-3,7-diaminoheptanoic acid", + "PQ_SYMBOL": "Ser_PO3H2", + "FULL_NAME": "O-Phospho-L-Serine", + "IUPAC_CONDENSED": "Ser(PO3H2)", + "IUPAC": "(2S)-2-amino-3-hydroxy-3-oxopropyl dihydrogen phosphate", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.08260000000000073, - "TPSA": 89.34, - "POPULARITY": 24.9, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 185.072, + "LOGP": -1.4924000000000002, + "TPSA": 130.07999999999998, + "POPULARITY": 54.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCN)CC(=O)O", - "INCHIKEY": "PJDINCOFOROBQW-LURJTMIESA-N" + "SMILES": "N[C@@H](COP(=O)(O)O)C(=O)O", + "INCHIKEY": "BZQFBWGGLXLEPQ-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "bAla_3RiBu", - "FULL_NAME": "D-Beta3-Homoleucine", - "IUPAC_CONDENSED": "bAla(3R-iBu)", - "IUPAC": "(3R)-3-amino-5-methylhexanoic acid", + "PQ_SYMBOL": "Ser_Ph", + "FULL_NAME": "O-phenyl-L-Serine", + "IUPAC_CONDENSED": "Ser(Ph)", + "IUPAC": "(2S)-2-amino-3-phenoxypropanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 10.2, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 181.19099999999997, + "LOGP": 0.4773, + "TPSA": 72.55, + "POPULARITY": 11.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(C)C)CC(=O)O", - "INCHIKEY": "MLYMSIKVLAPCAK-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](COc1(ccccc1))C(=O)O", + "INCHIKEY": "JQBDLDSXPJLCFK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3RBu", - "FULL_NAME": "D-Beta3-Homo-Norleucine", - "IUPAC_CONDENSED": "bAla(3R-Bu)", - "IUPAC": "(3R)-3-aminoheptanoic acid", + "PQ_SYMBOL": "Ser_Ph_2Cl", + "FULL_NAME": "O-(2-chlorophenyl)-L-serine", + "IUPAC_CONDENSED": "Ser(Ph(2-Cl))", + "IUPAC": "(2S)-2-amino-3-((2-chlorophenyl)oxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.9785999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 15.5, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 215.63599999999997, + "LOGP": 1.1307, + "TPSA": 72.55, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCC)CC(=O)O", - "INCHIKEY": "FUENJGFCFZKXBX-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](COc1(ccccc1Cl))C(=O)O", + "INCHIKEY": "UFUQAIBNROSFES-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_2RiPr", - "FULL_NAME": "L-Beta2-Leucine, L-Beta2-Homo-Valine", - "IUPAC_CONDENSED": "bAla(2R-iPr)", - "IUPAC": "(2R)-2-(aminomethyl)-3-methylbutanoic acid", + "PQ_SYMBOL": "Ser_Ph_2OMe", + "FULL_NAME": "O-(2-Methoxyphenyl)-L-serine", + "IUPAC_CONDENSED": "Ser(Ph(2-OMe))", + "IUPAC": "(2S)-2-amino-3-(2-methoxyphenoxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.3019000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 13.1, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 211.21699999999996, + "LOGP": 0.48589999999999994, + "TPSA": 81.78, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NC[C@@H](C(C)C)C(=O)O", - "INCHIKEY": "UUQYMNPVPQLPID-YFKPBYRVSA-N" + "SMILES": "N[C@@H](COc1(ccccc1OC))C(=O)O", + "INCHIKEY": "DOJCGNVHMNQHBF-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_2SiPr", - "FULL_NAME": "D-Beta2-Leucine, D-Beta2-Homo-Valine", - "IUPAC_CONDENSED": "bAla(2S-iPr)", - "IUPAC": "(2S)-2-(aminomethyl)-3-methylbutanoic acid", + "PQ_SYMBOL": "Ser_Ph_3Cl", + "FULL_NAME": "O-(3-chlorophenyl)-L-serine", + "IUPAC_CONDENSED": "Ser(Ph(3-Cl))", + "IUPAC": "(2S)-2-amino-3-((3-chlorophenyl)oxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.3019000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 17, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 215.63599999999997, + "LOGP": 1.1307, + "TPSA": 72.55, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "NC[C@H](C(C)C)C(=O)O", - "INCHIKEY": "UUQYMNPVPQLPID-RXMQYKEDSA-N" + "SMILES": "N[C@@H](COc1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "YQQROGIJEBVHCF-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bLeu_S", - "FULL_NAME": "D-Beta-Leucine, D-Beta-Homo-Valine", - "IUPAC_CONDENSED": "bLeu(S)", - "IUPAC": "(3S)-3-amino-4-methylpentanoic acid", + "PQ_SYMBOL": "Ser_Ph_3Me", + "FULL_NAME": "O-(3-Methylphenyl)-L-serine", + "IUPAC_CONDENSED": "Ser(Ph(3-Me))", + "IUPAC": "(2S)-2-amino-3-(3-methylphenoxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 15.4, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 195.21799999999996, + "LOGP": 0.78572, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(C)C)CC(=O)O", - "INCHIKEY": "GLUJNGJDHCTUJY-YFKPBYRVSA-N" + "SMILES": "N[C@@H](COc1(cccc(C)c1))C(=O)O", + "INCHIKEY": "WYGFNZRCMZKYRI-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_2RCH2OH", - "FULL_NAME": "L-Beta2-Homo-serine", - "IUPAC_CONDENSED": "bAla(2R-CH2OH)", - "IUPAC": "(2S)-3-amino-2-(hydroxymethyl)propanoic acid", + "PQ_SYMBOL": "Ser_Ph_4Br", + "FULL_NAME": "(2S)-2-amino-3-(4-bromophenoxy)propanoic acid", + "IUPAC_CONDENSED": "Ser(Ph(4-Br))", + "IUPAC": "(2S)-2-amino-3-(4-bromophenoxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -1.3618, - "TPSA": 83.55, - "POPULARITY": 16.7, + "MOL_WT": 260.087, + "LOGP": 1.2398, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NC[C@@H](CO)C(=O)O", - "INCHIKEY": "UHLNJPIGFDWGTP-VKHMYHEASA-N" + "SMILES": "N[C@@H](COc1(ccc(Br)cc1))C(=O)O", + "INCHIKEY": "FPJXAVTUSPPJEN-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2SCH2OH", - "FULL_NAME": "D-Beta2-Homo-serine", - "IUPAC_CONDENSED": "bAla(2S-CH2OH)", - "IUPAC": "(2R)-3-amino-2-(hydroxymethyl)propanoic acid", + "PQ_SYMBOL": "Ser_Ph_4Cl", + "FULL_NAME": "2-Fluoro-5-methoxy-DL-phenylalanine", + "IUPAC_CONDENSED": "Ser(Ph(4-Cl))", + "IUPAC": "(2S)-2-amino-3-(4-chlorophenoxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "Ser", - "MOL_WT": 119.11999999999998, - "LOGP": -1.3618, - "TPSA": 83.55, - "POPULARITY": 13.4, + "MOL_WT": 215.63599999999997, + "LOGP": 1.1307, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NC[C@H](CO)C(=O)O", - "INCHIKEY": "UHLNJPIGFDWGTP-GSVOUGTGSA-N" + "SMILES": "N[C@@H](COc1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "NEADGQMLXGPJDH-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAib_S", - "FULL_NAME": "L-Beta2-Homo-Alanine", - "IUPAC_CONDENSED": "bAib(S)", - "IUPAC": "(2S)-3-amino-2-methylpropanoic acid", + "PQ_SYMBOL": "Ser_Ph_4F", + "FULL_NAME": "O-(4-Fluorophenyl)-L-serine", + "IUPAC_CONDENSED": "Ser(Ph(4-F))", + "IUPAC": "(2S)-2-amino-3-(4-fluorophenoxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 103.12099999999998, - "LOGP": -0.3342000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 20.6, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 199.18099999999998, + "LOGP": 0.6164000000000001, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NC[C@H](C)C(=O)O", - "INCHIKEY": "QCHPKSFMDHPSNR-VKHMYHEASA-N" + "SMILES": "N[C@@H](COc1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "WJHNRDRCQDYEEE-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3SCH2NHMe", - "FULL_NAME": "trans-3-aminopyrrolidine-4-carboxylic acid", - "IUPAC_CONDENSED": "bAla(3S-CH2NHMe)", - "IUPAC": "(3R,4S)-4-aminopyrrolidine-3-carboxylic acid", + "PQ_SYMBOL": "Ser_Pr", + "FULL_NAME": "O-propyl-L-serine", + "IUPAC_CONDENSED": "Ser(Pr)", + "IUPAC": "(2S)-2-amino-3-propoxypropanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 130.147, - "LOGP": -1.3822999999999994, - "TPSA": 75.35, - "POPULARITY": 5.4, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 147.174, + "LOGP": -0.17510000000000053, + "TPSA": 72.55, + "POPULARITY": 12.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1[C@@H](CNC1)C(=O)O", - "INCHIKEY": "RMNHPXDNGOBDOT-QWWZWVQMSA-N" + "SMILES": "N[C@@H](COCCC)C(=O)O", + "INCHIKEY": "YLVYZXAQMZHQSE-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "aMeCys", - "FULL_NAME": "2-methyl-L-cysteine", - "IUPAC_CONDENSED": "aMeCys", - "IUPAC": "(2R)-2-amino-2-(sulfanylmethyl)propanoic acid", + "PQ_SYMBOL": "Ser_PyranoseNAc_RRSRR", + "FULL_NAME": "(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Ser(Pyranose-NAc(RRSRR))", + "IUPAC": "(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 135.188, - "LOGP": -0.28180000000000033, - "TPSA": 63.32000000000001, - "POPULARITY": 13, + "ANALOG": "Ser", + "MOL_WT": 308.287, + "LOGP": -3.6413999999999977, + "TPSA": 171.56999999999996, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CS)C(=O)O", - "INCHIKEY": "NZBONMFLYFGTAC-BYPYZUCNSA-N" + "SMILES": "CC(=O)N[C@H]1[C@H](OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O", + "INCHIKEY": "REDMNGDGDYFZRE-YRMXFSIDSA-N" }, { - "PQ_SYMBOL": "Phe_4OCF3", - "FULL_NAME": "(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal", - "IUPAC_CONDENSED": "Tyr(CF3)", - "IUPAC": "(2S)-2-amino-3-(4-((trifluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "Ser_PyranoseNAc_SRRRR", + "FULL_NAME": "(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid", + "IUPAC_CONDENSED": "Ser(Pyranose-NAc(SRRRR))", + "IUPAC": "(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 249.18799999999996, - "LOGP": 1.5396000000000003, - "TPSA": 72.55, - "POPULARITY": 9.4, + "ANALOG": "Ser", + "MOL_WT": 308.287, + "LOGP": -3.6413999999999977, + "TPSA": 171.56999999999996, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC(F)(F)F)cc1))C(=O)O", - "INCHIKEY": "YZXUCQCJZKJMIR-QMMMGPOBSA-N" + "SMILES": "CC(=O)N[C@H]1[C@@H](OC[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O", + "INCHIKEY": "REDMNGDGDYFZRE-WKWISIMFSA-N" }, { - "PQ_SYMBOL": "D-Cys_Me", - "FULL_NAME": "S-methyl-D-cysteine", - "IUPAC_CONDENSED": "D-Cys(Me)", - "IUPAC": "(2S)-2-amino-3-(methylsulfanyl)propanoic acid", + "PQ_SYMBOL": "Ser_Pyranose_RSRRR", + "FULL_NAME": "O-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-serine", + "IUPAC_CONDENSED": "Ser(Pyranose(RSRRR))", + "IUPAC": "(2S)-2-amino-3-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 135.188, - "LOGP": -0.2387000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 19.2, + "ANALOG": "Ser", + "MOL_WT": 267.234, + "LOGP": -3.785199999999998, + "TPSA": 162.70000000000002, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CSC)C(=O)O", - "INCHIKEY": "IDIDJDIHTAOVLG-GSVOUGTGSA-N" + "SMILES": "N[C@@H](CO[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O))C(=O)O", + "INCHIKEY": "HGTOXWOVJAONKK-PRBAGFKUSA-N" }, { - "PQ_SYMBOL": "aMeGaba", - "FULL_NAME": "(4S)-4-aminopentanoic acid", - "IUPAC_CONDENSED": "aMeGaba", - "IUPAC": "(4S)-4-aminopentanoic acid", + "PQ_SYMBOL": "Ser_Pyranose_RSRSR", + "FULL_NAME": "O-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-serine", + "IUPAC_CONDENSED": "Ser(Pyranose(RSRSR))", + "IUPAC": "(2S)-2-amino-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 22.2, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 267.234, + "LOGP": -3.785199999999998, + "TPSA": 162.70000000000002, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C)CCC(=O)O", - "INCHIKEY": "ABSTXSZPGHDTAF-BYPYZUCNSA-N" + "SMILES": "N[C@@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O))C(=O)O", + "INCHIKEY": "HGTOXWOVJAONKK-AVLLYLPDSA-N" }, { - "PQ_SYMBOL": "D-aMeLys", - "FULL_NAME": "2-methyl-D-lysine", - "IUPAC_CONDENSED": "D-aMeLys", - "IUPAC": "(2R)-2,6-diamino-2-methylhexanoic acid", + "PQ_SYMBOL": "Ser_Pyranose_SSRRR", + "FULL_NAME": "(2S)-2-amino-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid", + "IUPAC_CONDENSED": "Ser(Pyranose(SSRRR))", + "IUPAC": "(2S)-2-amino-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.08260000000000067, - "TPSA": 89.34, - "POPULARITY": 11, + "ANALOG": "Ser", + "MOL_WT": 267.234, + "LOGP": -3.785199999999998, + "TPSA": 162.70000000000002, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCCCN)C(=O)O", - "INCHIKEY": "CPUSCHYXEUZMSV-SSDOTTSWSA-N" + "SMILES": "N[C@@H](CO[C@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O))C(=O)O", + "INCHIKEY": "HGTOXWOVJAONKK-QTMLJZJBSA-N" }, { - "PQ_SYMBOL": "D-Ac3c_2Svinyl", - "FULL_NAME": "(1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid", - "IUPAC_CONDENSED": "D-Ac3c(2S-vinyl)", - "IUPAC": "(1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid", + "PQ_SYMBOL": "Ser_Pyranose_SSSSR", + "FULL_NAME": "O-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-serine", + "IUPAC_CONDENSED": "Ser(Pyranose(SSSSR))", + "IUPAC": "(2S)-2-amino-3-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 127.14299999999999, - "LOGP": -0.025600000000000345, - "TPSA": 63.32000000000001, - "POPULARITY": 14.3, + "ANALOG": "Ser", + "MOL_WT": 267.234, + "LOGP": -3.785199999999998, + "TPSA": 162.70000000000002, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@]1(C[C@H]1C=C)C(=O)O", - "INCHIKEY": "GALLMPFNVWUCGD-INEUFUBQSA-N" + "SMILES": "N[C@@H](CO[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O))C(=O)O", + "INCHIKEY": "HGTOXWOVJAONKK-DHGOSONXSA-N" }, { - "PQ_SYMBOL": "Ala_thien2yl_5Br", - "FULL_NAME": "3-(5-bromothiophen-2-yl)-L-alanine", - "IUPAC_CONDENSED": "Ala(thien-2-yl(5-Br))", - "IUPAC": "(2S)-2-amino-3-(5-bromothiophen-2-yl)propanoic acid", + "PQ_SYMBOL": "Ser_allyl", + "FULL_NAME": "O-allyl-L-serine", + "IUPAC_CONDENSED": "Ser(allyl)", + "IUPAC": "(2S)-2-amino-3-((prop-2-en-1-yl)oxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 250.11699999999996, - "LOGP": 1.465, - "TPSA": 63.32000000000001, - "POPULARITY": 10.9, + "ANALOG": "Ser", + "MOL_WT": 145.158, + "LOGP": -0.3991000000000003, + "TPSA": 72.55, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Br)s1))C(=O)O", - "INCHIKEY": "LKORPMMOJAJYLC-YFKPBYRVSA-N" + "SMILES": "N[C@@H](COCC=C)C(=O)O", + "INCHIKEY": "PLTOASLATKFEBR-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "D-Tyr_3Cl", - "FULL_NAME": "3-chloro-D-tyrosine", - "IUPAC_CONDENSED": "D-Tyr(3-Cl)", - "IUPAC": "(2R)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Ser_cBu", + "FULL_NAME": "O-cyclobutyl-L-serine", + "IUPAC_CONDENSED": "Ser(cBu)", + "IUPAC": "(2S)-2-amino-3-(cyclobutoxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 215.63599999999997, - "LOGP": 1, - "TPSA": 83.55, - "POPULARITY": 20.4, + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.03260000000000046, + "TPSA": 72.55, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(O)c(Cl)c1))C(=O)O", - "INCHIKEY": "ACWBBAGYTKWBCD-SSDOTTSWSA-N" + "SMILES": "N[C@@H](COC1(CCC1))C(=O)O", + "INCHIKEY": "IYHHNZMURDQCNV-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_4Ac", - "FULL_NAME": "4-ACETYL-L-PHENYLALANINE", - "IUPAC_CONDENSED": "Phe(4-Ac)", - "IUPAC": "(2S)-3-(4-(acetyl)phenyl)-2-aminopropanoic acid", + "PQ_SYMBOL": "Ser_cHex", + "FULL_NAME": "(2S)-2-Amino-3-(cyclohexyloxy)propanoic acid", + "IUPAC_CONDENSED": "Ser(cHex)", + "IUPAC": "(2S)-2-amino-3-cyclohexyloxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 207.22899999999996, - "LOGP": 0.8435999999999999, - "TPSA": 80.39, - "POPULARITY": 16.5, + "ANALOG": "Ser", + "MOL_WT": 187.23899999999998, + "LOGP": 0.7475999999999998, + "TPSA": 72.55, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(=O)C))C(=O)O", - "INCHIKEY": "ZXSBHXZKWRIEIA-JTQLQIEISA-N" + "SMILES": "N[C@@H](COC1(CCCCC1))C(=O)O", + "INCHIKEY": "VCCHBJSBZQMJEF-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2RiBu", - "FULL_NAME": "(2R)-2-(aminomethyl)-4-methylpentanoic acid", - "IUPAC_CONDENSED": "bAla(2R-iBu)", - "IUPAC": "(2R)-2-(aminomethyl)-4-methylpentanoic acid", + "PQ_SYMBOL": "Ser_cPent", + "FULL_NAME": "(2S)-2-Amino-3-cyclopentyloxypropanoic acid", + "IUPAC_CONDENSED": "Ser(cPent)", + "IUPAC": "(2S)-2-amino-3-cyclopentyloxypropanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.6920000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 16.5, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 173.212, + "LOGP": 0.35749999999999943, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NC[C@@H](CC(C)C)C(=O)O", - "INCHIKEY": "IAXQYBCPMFDMOJ-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](COC1(CCCC1))C(=O)O", + "INCHIKEY": "ITRKPZJUWDOJSK-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_4ethynyl", - "FULL_NAME": "4-ethynyl-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(4-ethynyl)", - "IUPAC": "(2S)-2-amino-3-(4-(ethynyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Ser_cPr", + "FULL_NAME": "(2S)-2-amino-3-cyclopropyloxypropanoic acid", + "IUPAC_CONDENSED": "Ser(cPr)", + "IUPAC": "(2S)-2-amino-3-cyclopropyloxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 189.21399999999997, - "LOGP": 0.6223000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 9.5, + "ANALOG": "Ser", + "MOL_WT": 145.158, + "LOGP": -0.42270000000000035, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#C)cc1))C(=O)O", - "INCHIKEY": "PPDNGMUGVMESGE-JTQLQIEISA-N" + "SMILES": "N[C@@H](COC1(CC1))C(=O)O", + "INCHIKEY": "ICLGLBHFYBCQOD-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Asp-OMe", - "FULL_NAME": "(3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid", - "IUPAC_CONDENSED": "Asp-OMe", - "IUPAC": "(3S)-3-amino-3-(methoxycarbonyl)propanoic acid", + "PQ_SYMBOL": "Ser_decyl", + "FULL_NAME": "Ser(decyl)", + "IUPAC_CONDENSED": "Ser(decyl)", + "IUPAC": "(2S)-2-amino-3-(decyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 147.13, - "LOGP": -1.0385999999999997, - "TPSA": 89.62000000000002, - "POPULARITY": 24.4, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 245.36299999999994, + "LOGP": 2.5556, + "TPSA": 72.55, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OC)CC(=O)O", - "INCHIKEY": "SWWBMHIMADRNIK-VKHMYHEASA-N" + "SMILES": "N[C@@H](COCCCCCCCCCC)C(=O)O", + "INCHIKEY": "SLVKVPLSFLVIOD-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Phe_3Br", - "FULL_NAME": "3-bromo-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(3-Br)", - "IUPAC": "(2S)-2-amino-3-(3-bromophenyl)propanoic acid", + "PQ_SYMBOL": "Ser_iBu", + "FULL_NAME": "(2S)-2-Amino-3-(2-methylpropoxy)propanoic acid", + "IUPAC_CONDENSED": "Ser(iBu)", + "IUPAC": "(2S)-2-amino-3-isobutoxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 244.08799999999997, - "LOGP": 1.4035000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 13.7, + "ANALOG": "Ser", + "MOL_WT": 161.201, + "LOGP": 0.07089999999999946, + "TPSA": 72.55, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(Br)c1))C(=O)O", - "INCHIKEY": "GDMOHOYNMWWBAU-QMMMGPOBSA-N" + "SMILES": "N[C@@H](COCC(C)C)C(=O)O", + "INCHIKEY": "WOWUEKKBANWFSQ-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_2OMe", - "FULL_NAME": "(2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol", - "IUPAC_CONDENSED": "Phe(2-OMe)", - "IUPAC": "(2S)-2-amino-3-(2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Ser_iPr", + "FULL_NAME": "O-isopropyl-L-serine", + "IUPAC_CONDENSED": "Ser(iPr)", + "IUPAC": "(2S)-2-amino-3-isopropoxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.21799999999996, - "LOGP": 0.6496, + "ANALOG": "Ser", + "MOL_WT": 147.17399999999998, + "LOGP": -0.17670000000000036, "TPSA": 72.55, - "POPULARITY": 12.4, + "POPULARITY": 8.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1OC))C(=O)O", - "INCHIKEY": "SEUPQWHWULSGJC-QMMMGPOBSA-N" + "SMILES": "N[C@@H](COC(C)C)C(=O)O", + "INCHIKEY": "RWPNRIDPFQODSJ-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "aMeLys", - "FULL_NAME": "2-Methyllysine", - "IUPAC_CONDENSED": "aMeLys", - "IUPAC": "(2S)-2,6-diamino-2-methylhexanoic acid", + "PQ_SYMBOL": "Ser_isoamyl", + "FULL_NAME": "O-(3-methylbutyl)-L-serine", + "IUPAC_CONDENSED": "Ser(isoamyl)", + "IUPAC": "(2S)-2-amino-3-((3-methylbutyl)oxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.08260000000000067, - "TPSA": 89.34, - "POPULARITY": 15.7, + "ANALOG": "Ser", + "MOL_WT": 175.22799999999998, + "LOGP": 0.46099999999999935, + "TPSA": 72.55, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCCCN)C(=O)O", - "INCHIKEY": "CPUSCHYXEUZMSV-ZETCQYMHSA-N" + "SMILES": "N[C@@H](COCCC(C)C)C(=O)O", + "INCHIKEY": "LTOLPHMZFDRDOS-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-bhTrp", - "FULL_NAME": "(3~{R})-3-azanyl-4-(1~{H}-indol-3-yl)butanal", - "IUPAC_CONDENSED": "D-bhTrp", - "IUPAC": "(3R)-3-amino-4-(1H-indol-3-yl)butanoic acid", + "PQ_SYMBOL": "Ser_octanoyl", + "FULL_NAME": "(2S)-2-amino-3-octanoyloxypropanoic acid", + "IUPAC_CONDENSED": "Ser(octanoyl)", + "IUPAC": "(2S)-2-amino-3-(heptylcarbonyloxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Trp", - "MOL_WT": 218.25599999999997, - "LOGP": 1.5124000000000004, - "TPSA": 79.11, - "POPULARITY": 10.2, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 231.29199999999994, + "LOGP": 1.3019999999999996, + "TPSA": 89.62, + "POPULARITY": 16.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(c[nH]c1(ccccc12)))CC(=O)O", - "INCHIKEY": "DUVVFMLAHWNDJD-SECBINFHSA-N" + "SMILES": "N[C@@H](COC(=O)CCCCCCC)C(=O)O", + "INCHIKEY": "QQWGFKGHHSBYPK-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-Ala_cBu", - "FULL_NAME": "(2~{S})-3-cyclobutyl-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-Ala(cBu)", - "IUPAC": "(2S)-3-cyclobutyl-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Ser_prop2ynyl", + "FULL_NAME": "O-(prop-2-yn-1-yl)-L-serine", + "IUPAC_CONDENSED": "Ser(prop-2-ynyl)", + "IUPAC": "(2S)-2-amino-3-((prop-2-yn-1-yl)oxy)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 157.213, - "LOGP": 0.8492, - "TPSA": 49.33, - "POPULARITY": 9, + "ANALOG": "Ser", + "MOL_WT": 143.142, + "LOGP": -0.9518999999999997, + "TPSA": 72.55, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CC1(CCC1))C(=O)O", - "INCHIKEY": "FWFFEJNSBQYNAZ-ZETCQYMHSA-N" + "SMILES": "N[C@@H](COCC#C)C(=O)O", + "INCHIKEY": "CBKWZMZSOKUORR-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "bAla_3SMeSH", - "FULL_NAME": "(3R)-3-amino-4-sulfanylbutanoic acid", - "IUPAC_CONDENSED": "bAla(3S-MeSH)", - "IUPAC": "(3R)-3-amino-4-sulfanylbutanoic acid", + "PQ_SYMBOL": "Ser_tetrahydropyran4yl", + "FULL_NAME": "O-(Tetrahydro-2H-pyran-4-yl)-L-serine", + "IUPAC_CONDENSED": "Ser(tetrahydropyran-4-yl)", + "IUPAC": "(2S)-2-amino-3-((oxan-4-yl)oxy)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Cys", - "MOL_WT": 135.188, - "LOGP": -0.28180000000000033, - "TPSA": 63.32000000000001, - "POPULARITY": 11.2, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 189.21099999999996, + "LOGP": -0.4061000000000002, + "TPSA": 81.78, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CS)CC(=O)O", - "INCHIKEY": "UGPZHAXXEJECMI-GSVOUGTGSA-N" + "SMILES": "N[C@@H](COC1(CCOCC1))C(=O)O", + "INCHIKEY": "AGZGBTYKFITHFS-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Serhexanoyl-al", + "FULL_NAME": "(2S)-2-amino-3-oxopropyl hexanoate", + "IUPAC_CONDENSED": "Ser(hexanoyl)-al", + "IUPAC": "(2S)-2-amino-3-oxopropyl hexanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 187.23899999999995, + "LOGP": 0.6360999999999992, + "TPSA": 69.39000000000001, + "POPULARITY": 7.0, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C=O)COC(=O)CCCCC", + "INCHIKEY": "TWFYCPDKEVVTJF-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Gla", - "FULL_NAME": "GAMMA-CARBOXY-GLUTAMIC ACID", - "IUPAC_CONDENSED": "Gla", - "IUPAC": "(2S)-2-amino-4-carboxypentanedioic acid", + "PQ_SYMBOL": "Sta", + "FULL_NAME": "Statine", + "IUPAC_CONDENSED": "Sta", + "IUPAC": "(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 191.13899999999998, - "LOGP": -1.4261999999999997, - "TPSA": 137.92000000000002, - "POPULARITY": 26.5, + "CLASS": "gamma", + "ANALOG": "Leu", + "MOL_WT": 175.22799999999998, + "LOGP": 0.19539999999999957, + "TPSA": 83.55, + "POPULARITY": 10.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(C(=O)O)C(=O)O)C(=O)O", - "INCHIKEY": "UHBYWPGGCSDKFX-VKHMYHEASA-N" + "SMILES": "N[C@@H](CC(C)C)[C@@H](O)CC(=O)O", + "INCHIKEY": "DFVFTMTWCUHJBL-BQBZGAKWSA-N" }, { - "PQ_SYMBOL": "Dha", - "FULL_NAME": "2-AMINO-ACRYLIC ACID", - "IUPAC_CONDENSED": "Dha", - "IUPAC": "2-aminoprop-2-enoic acid", - "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Ala", - "MOL_WT": 87.07799999999999, - "LOGP": -0.45659999999999995, - "TPSA": 63.32000000000001, - "POPULARITY": 34, - "PROTECTED": "TRUE", - "SMILES": "NC(=C)C(=O)O", - "INCHIKEY": "UQBOJOOOTLPNST-UHFFFAOYSA-N" + "PQ_SYMBOL": "Sta-OEt", + "FULL_NAME": "ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate", + "IUPAC_CONDENSED": "Sta-OEt", + "IUPAC": "ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 203.28199999999995, + "LOGP": 0.6738999999999997, + "TPSA": 72.55, + "POPULARITY": 5.0, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CC(C)C)[C@@H](O)CC(=O)OCC", + "INCHIKEY": "WHQQUBMCFYWHIS-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "Asn_Me2", - "FULL_NAME": "N4,N4-DIMETHYL-ASPARAGINE", - "IUPAC_CONDENSED": "Asn(Me2)", - "IUPAC": "(2S)-2-amino-3-(dimethylcarbamoyl)propanoic acid", + "PQ_SYMBOL": "Sta_3xi_4xi", + "FULL_NAME": "4-amino-3-hydroxy-6-methylheptanoic acid", + "IUPAC_CONDENSED": "Sta(3xi,4xi)", + "IUPAC": "4-amino-3-hydroxy-6-methylheptanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 160.173, - "LOGP": -1.1233999999999995, - "TPSA": 83.63000000000001, - "POPULARITY": 15.8, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)N(C)C)C(=O)O", - "INCHIKEY": "AHEBZPSPUGRPFZ-BYPYZUCNSA-N" + "CLASS": "gamma", + "ANALOG": "Leu", + "MOL_WT": 175.22799999999998, + "LOGP": 0.19539999999999957, + "TPSA": 83.55, + "POPULARITY": 6.9, + "PROTECTED": "FALSE", + "SMILES": "NC(CC(C)C)C(O)CC(=O)O", + "INCHIKEY": "DFVFTMTWCUHJBL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Lys_Dan", - "FULL_NAME": "N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE", - "IUPAC_CONDENSED": "Lys(Dan)", - "IUPAC": "(2S)-2-amino-6-(5-(dimethylamino)naphthalen-1-ylsulfonylamino)hexanoic acid", + "PQ_SYMBOL": "T", + "FULL_NAME": "L-Threonine, (2S,3R)-Threonine", + "IUPAC_CONDENSED": "Thr", + "IUPAC": "(2S,3R)-2-amino-3-hydroxybutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 379.48200000000014, - "LOGP": 1.7663, - "TPSA": 112.73, - "POPULARITY": 8.2, + "ANALOG": "Thr", + "MOL_WT": 119.11999999999999, + "LOGP": -1.2209, + "TPSA": 83.55, + "POPULARITY": 94.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNS(=O)(=O)c2(cccc1(c(cccc12)N(C)C)))C(=O)O", - "INCHIKEY": "VQPRNSWQIAHPMS-HNNXBMFYSA-N" + "SMILES": "N[C@@H]([C@H](O)C)C(=O)O", + "INCHIKEY": "AYFVYJQAPQTCCC-GBXIJSLDSA-N" }, { - "PQ_SYMBOL": "Pro_4carbonyl", - "FULL_NAME": "4-OXOPROLINE", - "IUPAC_CONDENSED": "Pro(4-carbonyl)", - "IUPAC": "(2S)-4-oxopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "THIQ-4-CO2H", + "FULL_NAME": "1,2,3,4-Tetrahydroisoquinoline-4-carboxylic acid", + "IUPAC_CONDENSED": "THIQ-4-CO2H", + "IUPAC": "3-azabicyclo[4.4.0]deca-1(10),6,8-triene-5-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Pro", - "MOL_WT": 129.115, - "LOGP": -0.9980000000000004, - "TPSA": 66.4, - "POPULARITY": 8.9, + "MOL_WT": 177.20299999999995, + "LOGP": 0.958, + "TPSA": 49.33, + "POPULARITY": 9.4, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC(=O)C1)C(=O)O", - "INCHIKEY": "HFXAFXVXPMUQCQ-BYPYZUCNSA-N" + "SMILES": "N2CC(c1(ccccc1C2))C(=O)O", + "INCHIKEY": "UZNKRPSOIPMUBF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Lys_Et2", - "FULL_NAME": "N~6~,N~6~-diethyl-L-lysine", - "IUPAC_CONDENSED": "Lys(Et2)", - "IUPAC": "(2S)-2-amino-6-(diethylamino)hexanoic acid", + "PQ_SYMBOL": "THIQ1R-1-CO2H", + "FULL_NAME": "(1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid", + "IUPAC_CONDENSED": "THIQ(1R)-1-CO2H", + "IUPAC": "(2R)-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 202.29799999999997, - "LOGP": 0.9103999999999994, - "TPSA": 66.56, - "POPULARITY": 19.6, + "ANALOG": "Pro", + "MOL_WT": 177.20299999999997, + "LOGP": 0.958, + "TPSA": 49.33, + "POPULARITY": 12.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCN(CC)CC)C(=O)O", - "INCHIKEY": "LBVIZDDNHRTLPY-VIFPVBQESA-N" + "SMILES": "N2[C@H](c1(ccccc1CC2))C(=O)O", + "INCHIKEY": "OXFGRWIKQDSSLY-SECBINFHSA-N" }, { - "PQ_SYMBOL": "D-Phe_3Br", - "FULL_NAME": "(2R)-2-azanyl-3-(3-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(3-Br)", - "IUPAC": "(2R)-2-amino-3-(3-bromophenyl)propanoic acid", + "PQ_SYMBOL": "THIQ1S-1-CO2H", + "FULL_NAME": "(1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid", + "IUPAC_CONDENSED": "THIQ(1S)-1-CO2H", + "IUPAC": "(2S)-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 244.08799999999997, - "LOGP": 1.4035000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 10.9, + "ANALOG": "Pro", + "MOL_WT": 177.20299999999997, + "LOGP": 0.958, + "TPSA": 49.33, + "POPULARITY": 13.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(Br)c1))C(=O)O", - "INCHIKEY": "GDMOHOYNMWWBAU-MRVPVSSYSA-N" + "SMILES": "N2[C@@H](c1(ccccc1CC2))C(=O)O", + "INCHIKEY": "OXFGRWIKQDSSLY-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bTyr_R", - "FULL_NAME": "Beta-tyrosine", - "IUPAC_CONDENSED": "bTyr(R)", - "IUPAC": "(3S)-3-amino-3-(4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "THIQ3-bAla", + "FULL_NAME": "2-(1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid", + "IUPAC_CONDENSED": "THIQ(3)-bAla", + "IUPAC": "2-(3-azabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl)acetic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 181.19099999999995, - "LOGP": 0.8667, - "TPSA": 83.55, - "POPULARITY": 15.8, + "ANALOG": "Pro", + "MOL_WT": 191.22999999999993, + "LOGP": 1.1756, + "TPSA": 49.33, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(O)cc1))CC(=O)O", - "INCHIKEY": "JYPHNHPXFNEZBR-QMMMGPOBSA-N" + "SMILES": "N2C(Cc1(ccccc1C2))CC(=O)O", + "INCHIKEY": "QYYIBCOJRFOBDJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bLys_S", - "FULL_NAME": "beta-lysine", - "IUPAC_CONDENSED": "bLys(S)", - "IUPAC": "(3S)-3,6-diaminohexanoic acid", + "PQ_SYMBOL": "THIQ3R-bAla", + "FULL_NAME": "2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid", + "IUPAC_CONDENSED": "THIQ(3R)-bAla", + "IUPAC": "2-((4R)-3-azabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl)acetic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 146.19000000000003, - "LOGP": -0.4727000000000004, - "TPSA": 89.34, - "POPULARITY": 25, + "ANALOG": "Pro", + "MOL_WT": 191.22999999999993, + "LOGP": 1.1756, + "TPSA": 49.33, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCN)CC(=O)O", - "INCHIKEY": "QKEWQOJCHPFEAF-YFKPBYRVSA-N" + "SMILES": "N2[C@H](Cc1(ccccc1C2))CC(=O)O", + "INCHIKEY": "QYYIBCOJRFOBDJ-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "bAla_3SMe_biPr_2SOH", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Me,b-iPr,2S-OH)", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid", + "PQ_SYMBOL": "THIQ3S-bAla", + "FULL_NAME": "(S)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid", + "IUPAC_CONDENSED": "THIQ(3S)-bAla", + "IUPAC": "2-((4S)-3-azabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl)acetic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 161.201, - "LOGP": -0.19470000000000032, - "TPSA": 83.55, - "POPULARITY": 9.5, + "ANALOG": "Pro", + "MOL_WT": 191.22999999999993, + "LOGP": 1.1756, + "TPSA": 49.33, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(C)C)[C@H](O)C(=O)O", - "INCHIKEY": "GZLMFCWSEKVVGO-WDSKDSINSA-N" + "SMILES": "N2[C@@H](Cc1(ccccc1C2))CC(=O)O", + "INCHIKEY": "QYYIBCOJRFOBDJ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-aMeNle_but3enyl", - "FULL_NAME": "Fmoc-(R)-2-(7-octenyl)alanine", - "IUPAC_CONDENSED": "D-aMeNle(but-3-enyl)", - "IUPAC": "(2R)-2-amino-2-methyldec-9-enoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "Tf-Val", + "FULL_NAME": "(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid", + "IUPAC_CONDENSED": "Tf-Val", + "IUPAC": "(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 199.294, - "LOGP": 2.315, - "TPSA": 63.32000000000001, - "POPULARITY": 9, + "MOL_WT": 249.21, + "LOGP": 0.5347999999999999, + "TPSA": 83.47, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCCCCCC=C)C(=O)O", - "INCHIKEY": "JWZFECWHKQLRGK-LLVKDONJSA-N" + "SMILES": "FC(F)(F)S(=O)(=O)N[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "UJMLUEWCAMFOKZ-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Met_SO", - "FULL_NAME": "S-OXYMETHIONINE", - "IUPAC_CONDENSED": "Met(S-O)", - "IUPAC": "(2S)-2-amino-4-((S)-methylsulfinyl)butanoic acid", + "PQ_SYMBOL": "Thr-Gly", + "FULL_NAME": "L-threonylglycine", + "IUPAC_CONDENSED": "Thr-Gly", + "IUPAC": "2-((1S,2R)-1-amino-2-hydroxypropylcarbonylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 165.214, - "LOGP": -0.8331000000000004, - "TPSA": 80.39, - "POPULARITY": 21.2, + "ANALOG": "Gly", + "MOL_WT": 176.17199999999997, + "LOGP": -2.1046999999999993, + "TPSA": 112.65000000000002, + "POPULARITY": 13.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC[S@@](=O)C)C(=O)O", - "INCHIKEY": "QEFRNWWLZKMPFJ-MFXDVPHUSA-N" + "SMILES": "N(C(=O)[C@@H](N)[C@H](O)C)CC(=O)O", + "INCHIKEY": "BIYXEUAFGLTAEM-WUJLRWPWSA-N" }, { - "PQ_SYMBOL": "Pip_4carbonyl", - "FULL_NAME": "4-OXO-L-PIPECOLIC ACID", - "IUPAC_CONDENSED": "Pip(4-carbonyl)", - "IUPAC": "(2S)-4-oxopiperidine-2-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 143.142, - "LOGP": -0.6079000000000006, - "TPSA": 66.4, - "POPULARITY": 20, - "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC(=O)CC1)C(=O)O", - "INCHIKEY": "UAISREBYDOFHJY-YFKPBYRVSA-N" + "PQ_SYMBOL": "Thr-NH2", + "FULL_NAME": "(2S,3R)-2-amino-3-hydroxy-butanamide", + "IUPAC_CONDENSED": "Thr-NH2", + "IUPAC": "(2S,3R)-2-amino-3-hydroxybutanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 118.13599999999998, + "LOGP": -1.8202000000000003, + "TPSA": 89.34, + "POPULARITY": 16.7, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)N)[C@@H](C)O", + "INCHIKEY": "PZUOEYPTQJILHP-GBXIJSLDSA-N" }, { - "PQ_SYMBOL": "SeMet", - "FULL_NAME": "SELENOMETHIONINE", - "IUPAC_CONDENSED": "SeMet", - "IUPAC": "(2S)-2-amino-4-(methylselanyl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 196.10799999999998, - "LOGP": -0.041000000000000425, - "TPSA": 63.32000000000001, - "POPULARITY": 48.6, + "PQ_SYMBOL": "Thr-OBn", + "FULL_NAME": "L-Threonine benzyl ester", + "IUPAC_CONDENSED": "Thr-OBn", + "IUPAC": "benzyl (2S,3R)-2-amino-3-hydroxybutanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 209.245, + "LOGP": 0.4378999999999993, + "TPSA": 72.55, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC[Se]C)C(=O)O", - "INCHIKEY": "RJFAYQIBOAGBLC-BYPYZUCNSA-N" + "SMILES": "N[C@@H]([C@H](O)C)C(=O)OCc1ccccc1", + "INCHIKEY": "IHRYAQVOEVWURS-SCZZXKLOSA-N" }, { - "PQ_SYMBOL": "NMe-Cys_Me", - "FULL_NAME": "N,S-DIMETHYLCYSTEINE", - "IUPAC_CONDENSED": "Me-Cys(Me)", - "IUPAC": "(2R)-2-(methylamino)-3-(methylsulfanyl)propanoic acid", + "PQ_SYMBOL": "Thr-Thr", + "FULL_NAME": "L-threonyl-L-threonine", + "IUPAC_CONDENSED": "Thr-Thr", + "IUPAC": "(2S,3R)-2-((1S,2R)-1-amino-2-hydroxypropylcarbonylamino)-3-hydroxybutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 149.215, - "LOGP": 0.021999999999999964, - "TPSA": 49.33, - "POPULARITY": 28.7, + "ANALOG": "Thr", + "MOL_WT": 220.225, + "LOGP": -2.355299999999999, + "TPSA": 132.88, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CSC)C(=O)O", - "INCHIKEY": "WQSNCKZPJSHACB-BYPYZUCNSA-N" + "SMILES": "N(C(=O)[C@@H](N)[C@H](O)C)[C@@H]([C@H](O)C)C(=O)O", + "INCHIKEY": "DSGIVWSDDRDJIO-ZXXMMSQZSA-N" }, { - "PQ_SYMBOL": "NcPrCH2-G", - "FULL_NAME": "N-CYCLOPROPYLMETHYL GLYCINE", - "IUPAC_CONDENSED": "cPrCH2-Gly", - "IUPAC": "2-(cyclopropylmethylamino)acetic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 129.15900000000002, - "LOGP": 0.07059999999999994, - "TPSA": 49.33, - "POPULARITY": 17.8, - "PROTECTED": "TRUE", - "SMILES": "N(CC1(CC1))CC(=O)O", - "INCHIKEY": "JOWMUWBEMDOCKB-UHFFFAOYSA-N" + "PQ_SYMBOL": "Thr-ol", + "FULL_NAME": "L-Threoninol", + "IUPAC_CONDENSED": "Thr-ol", + "IUPAC": "(2R,3R)-2-aminobutane-1,3-diol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 105.13699999999999, + "LOGP": -1.3132, + "TPSA": 66.48, + "POPULARITY": 19.8, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](CO)[C@@H](C)O", + "INCHIKEY": "MUVQIIBPDFTEKM-QWWZWVQMSA-N" }, { - "PQ_SYMBOL": "Cys_EtOH", - "FULL_NAME": "HYDROXYETHYLCYSTEINE", - "IUPAC_CONDENSED": "Cys(EtOH)", - "IUPAC": "(2R)-2-amino-3-((2-hydroxyethyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "Thr_2PyranoseNAc_RSSRRRRRRR", + "FULL_NAME": "(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminobutanoic acid", + "IUPAC_CONDENSED": "Thr(2Pyranose-NAc(RSSRRRRRRR))", + "IUPAC": "(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminobutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 165.214, - "LOGP": -0.8762000000000001, - "TPSA": 83.55, - "POPULARITY": 22.3, + "ANALOG": "Thr", + "MOL_WT": 484.4550000000001, + "LOGP": -5.42869999999999, + "TPSA": 250.7199999999999, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCCO)C(=O)O", - "INCHIKEY": "MWFRVMDVLYIXJF-BYPYZUCNSA-N" + "SMILES": "CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](N)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O", + "INCHIKEY": "VWNOCGQJSBAAFO-RBMHVKAPSA-N" }, { - "PQ_SYMBOL": "NMe-Thr_Me", - "FULL_NAME": "N,O-dimethyl-L-threonine", - "IUPAC_CONDENSED": "Me-Thr(Me)", - "IUPAC": "(2S,3R)-3-methoxy-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Thr_2Pyranose_SRSRRRRSRR", + "FULL_NAME": "O-((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-L-threonine", + "IUPAC_CONDENSED": "Thr(2Pyranose(SRSRRRRSRR))", + "IUPAC": "(2S,3R)-2-amino-3-(((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)-oxan-2-yl)oxy)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Thr", - "MOL_WT": 147.174, - "LOGP": -0.30610000000000054, - "TPSA": 58.56, - "POPULARITY": 15.4, + "MOL_WT": 443.4020000000001, + "LOGP": -5.572499999999991, + "TPSA": 241.84999999999997, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H]([C@H](OC)C)C(=O)O", - "INCHIKEY": "ZLRWZUVKLXZLRT-UHNVWZDZSA-N" + "SMILES": "N[C@@H]([C@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O))[C@H](O)[C@H]2O))C)C(=O)O", + "INCHIKEY": "JOMCOFUFFXCKQO-MNQSMIPMSA-N" }, { - "PQ_SYMBOL": "Cys_palmitoyl", - "FULL_NAME": "S-PALMITOYL-L-CYSTEINE", - "IUPAC_CONDENSED": "Cys(palmitoyl)", - "IUPAC": "(2R)-2-amino-3-((1-oxohexadecyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "Thr_Ac", + "FULL_NAME": "(2S,3R)-3-acetyloxy-2-aminobutanoic acid", + "IUPAC_CONDENSED": "Thr(Ac)", + "IUPAC": "(2S,3R)-2-amino-3-(acetoxy)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 359.5760000000001, - "LOGP": 5.139400000000005, - "TPSA": 80.39, - "POPULARITY": 18.9, + "ANALOG": "Thr", + "MOL_WT": 161.15699999999998, + "LOGP": -0.6501000000000001, + "TPSA": 89.62, + "POPULARITY": 18.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSC(=O)CCCCCCCCCCCCCCC)C(=O)O", - "INCHIKEY": "FRAMWPHPFIXRCP-KRWDZBQOSA-N" + "SMILES": "N[C@@H]([C@H](OC(=O)C)C)C(=O)O", + "INCHIKEY": "GOVSRIMJZNIFHS-WUJLRWPWSA-N" }, { - "PQ_SYMBOL": "Pro_4ScHex", - "FULL_NAME": "(4S)-4-cyclohexyl-L-proline", - "IUPAC_CONDENSED": "Pro(4S-cHex)", - "IUPAC": "(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Thr_Bn", + "FULL_NAME": "O3-benzyl-L-threonine", + "IUPAC_CONDENSED": "Thr(Bn)", + "IUPAC": "(2S,3R)-2-amino-3-benzyloxybutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 197.278, - "LOGP": 1.6294, - "TPSA": 49.33, - "POPULARITY": 15.5, + "ANALOG": "Thr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.0035999999999996, + "TPSA": 72.55, + "POPULARITY": 21.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](C1)C2(CCCCC2))C(=O)O", - "INCHIKEY": "XRZWVSXEDRYQGC-ZJUUUORDSA-N" + "SMILES": "N[C@@H]([C@H](OCc1(ccccc1))C)C(=O)O", + "INCHIKEY": "ONOURAAVVKGJNM-SCZZXKLOSA-N" }, { - "PQ_SYMBOL": "Ac6c_4Ph", - "FULL_NAME": "cis-1-amino-4-phenylcyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "Ac6c(4-Ph)", - "IUPAC": "1-amino-4-phenylcyclohexanecarboxylic acid", + "PQ_SYMBOL": "Thr_Et", + "FULL_NAME": "O-ethyl-L-threonine", + "IUPAC_CONDENSED": "Thr(Et)", + "IUPAC": "(2S,3R)-2-amino-3-ethoxybutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 219.28400000000002, - "LOGP": 2.1262999999999996, - "TPSA": 63.32000000000001, - "POPULARITY": 12, + "ANALOG": "Thr", + "MOL_WT": 147.174, + "LOGP": -0.17670000000000036, + "TPSA": 72.55, + "POPULARITY": 11.0, "PROTECTED": "TRUE", - "SMILES": "NC1(CCC(CC1)c2(ccccc2))C(=O)O", - "INCHIKEY": "TWAYLYPZRSXEOS-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@H](OCC)C)C(=O)O", + "INCHIKEY": "LULHTUNPBBMNSJ-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Pyl", - "FULL_NAME": "PYRROLYSINE", - "IUPAC_CONDENSED": "Pyl", - "IUPAC": "(2S)-2-amino-6-((2R,3R)-3-methyl-1-azacyclopent-5-en-2-ylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "Thr_Me", + "FULL_NAME": "(2S,3R)-2-Amino-3-methoxybutanoic acid, O-Methyl-L-Threonine", + "IUPAC_CONDENSED": "Thr(Me)", + "IUPAC": "(2S,3R)-2-amino-3-methoxybutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 255.318, - "LOGP": 0.1640000000000001, - "TPSA": 104.77999999999999, - "POPULARITY": 11.7, - "PROTECTED": "FALSE", - "SMILES": 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"IUPAC_CONDENSED": "Val(2,3-dehydro)", - "IUPAC": "2-amino-3-methylbut-2-enoic acid", + "PQ_SYMBOL": "Thr_OGlu", + "FULL_NAME": "(S)-4-amino-5-(((1S,2R)-1-amino-1-carboxypropan-2-yl)oxy)-5-oxopentanoic acid", + "IUPAC_CONDENSED": "Thr(O-Glu)", + "IUPAC": "(4S)-4-amino-4-((((2R,3S)-3-amino-4-hydroxy-4-oxobutan-2-yl)oxy)carbonyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Val", - "MOL_WT": 115.13199999999998, - "LOGP": 0.32359999999999983, - "TPSA": 63.32000000000001, - "POPULARITY": 20, + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 248.23499999999996, + "LOGP": -1.4778999999999987, + "TPSA": 152.94, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "NC(=C(C)C)C(=O)O", - "INCHIKEY": "MNDXTFKURVNNSY-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CCC(=O)O)C)C(=O)O", + "INCHIKEY": "BTXGIZJHHULWEI-ZDLURKLDSA-N" }, { - "PQ_SYMBOL": "Cys_SEt", - "FULL_NAME": "3-(ethyldisulfanyl)-L-alanine", - "IUPAC_CONDENSED": "Cys(SEt)", - "IUPAC": "(2R)-2-amino-3-(ethylsulfanylsulfanyl)propanoic acid", + "PQ_SYMBOL": "Thr_OGly", + "FULL_NAME": "O-glycyl-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Gly)", + "IUPAC": "(2S,3R)-2-amino-3-(aminomethylcarbonyloxy)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 181.282, - "LOGP": 0.7996000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 17.5, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](CSSCC)C(=O)O", - "INCHIKEY": "YIMFYOCZTDBZJL-BYPYZUCNSA-N" + "ANALOG": "Thr", + "MOL_WT": 176.172, + "LOGP": -1.7112999999999987, + "TPSA": 115.64, + "POPULARITY": 8.1, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@H](OC(=O)CN)C)C(=O)O", + "INCHIKEY": "MIYOEFIPPDFVIH-WUJLRWPWSA-N" }, { - "PQ_SYMBOL": "Sec", - "FULL_NAME": "SELENOCYSTEINE", - "IUPAC_CONDENSED": "Sec", - "IUPAC": "(2R)-2-amino-3-selanylpropanoic acid", + "PQ_SYMBOL": "Thr_OHis", + "FULL_NAME": "O-(L-histidyl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-His)", + "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-(1H-imidazol-4-yl)ethylcarbonyloxy)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 168.054, - "LOGP": -1.2826000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 26.5, + "ANALOG": "Thr", + "MOL_WT": 256.262, + "LOGP": -1.376899999999999, + "TPSA": 144.32, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C[SeH])C(=O)O", - "INCHIKEY": "ZKZBPNGNEQAJSX-REOHCLBHSA-N" + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)Cc1(c[nH]cn1))C)C(=O)O", + "INCHIKEY": "PKLXWVCVNVHDQL-DTLFHODZSA-N" }, { - "PQ_SYMBOL": "bPhe", - "FULL_NAME": "(3S)-3-amino-3-phenylpropanoic acid", - "IUPAC_CONDENSED": "bPhe", - "IUPAC": "3-amino-3-phenylpropanoic acid", + "PQ_SYMBOL": "Thr_OIle", + "FULL_NAME": "O-(L-isoleucyl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Ile)", + "IUPAC": "(2S,3R)-2-amino-3-((1S,2S)-1-amino-2-methylbutylcarbonyloxy)butanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 165.19199999999998, - "LOGP": 1.1611, - "TPSA": 63.32000000000001, - "POPULARITY": 25.5, + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 232.27999999999997, + "LOGP": -0.2965999999999998, + "TPSA": 115.64, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccccc1))CC(=O)O", - "INCHIKEY": "UJOYFRCOTPUKAK-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)[C@@H](C)CC)C)C(=O)O", + "INCHIKEY": "UUKZOJWIRCCKAB-YWIQKCBGSA-N" }, { - "PQ_SYMBOL": "Pra_Me", - "FULL_NAME": "(2S)-2-azanylhex-4-ynoic acid", - "IUPAC_CONDENSED": "Pra(Me)", - "IUPAC": "(2S)-2-aminohex-4-ynoic acid", + "PQ_SYMBOL": "Thr_OLeu", + "FULL_NAME": "O-(L-leucyl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Leu)", + "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-3-methylbutylcarbonyloxy)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 127.14299999999997, - "LOGP": -0.18829999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 8.8, + "ANALOG": "Thr", + "MOL_WT": 232.27999999999997, + "LOGP": -0.2965999999999998, + "TPSA": 115.64, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC#CC)C(=O)O", - "INCHIKEY": "VDWGCMRALYSYJV-YFKPBYRVSA-N" + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CC(C)C)C)C(=O)O", + "INCHIKEY": "DYNITRWDUHBGGK-CSMHCCOUSA-N" }, { - "PQ_SYMBOL": "D-Dap_3RMe", - "FULL_NAME": "(2R,3R)-2,3-DIAMINOBUTANOIC ACID", - "IUPAC_CONDENSED": "D-Dap(3R-Me)", - "IUPAC": "(2R,3R)-2,3-diaminobutanoic acid", + "PQ_SYMBOL": "Thr_OLys", + "FULL_NAME": "O-(L-lysyl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Lys)", + "IUPAC": "(2S,3R)-2-amino-3-((1S)-1,5-diaminopentylcarbonyloxy)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 118.136, - "LOGP": -1.2544999999999995, - "TPSA": 89.34, - "POPULARITY": 11.5, + "ANALOG": "Thr", + "MOL_WT": 247.29499999999993, + "LOGP": -1.2136999999999973, + "TPSA": 141.66, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H]([C@@H](C)N)C(=O)O", - "INCHIKEY": "SXGMVGOVILIERA-PWNYCUMCSA-N" + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CCCCN)C)C(=O)O", + "INCHIKEY": "YXWOQGIBMMTCMO-CSMHCCOUSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_3Br", - "FULL_NAME": "3-bromo-S-beta-phenylalanine", - "IUPAC_CONDENSED": "bAla(3R-Ph(3-Br))", - "IUPAC": "(3S)-3-amino-3-(3-bromophenyl)propanoic acid", + "PQ_SYMBOL": "Thr_OMet", + "FULL_NAME": "O-(L-methionyl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Met)", + "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-3-(methylsulfanyl)propylcarbonyloxy)butanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 244.08799999999997, - "LOGP": 1.9236000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 11.5, + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 250.31999999999996, + "LOGP": -0.5895999999999995, + "TPSA": 115.64, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(Br)c1))CC(=O)O", - "INCHIKEY": "RLYAXKJHJUXZOT-QMMMGPOBSA-N" + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CCSC)C)C(=O)O", + "INCHIKEY": "POJUOPTXKKQYKO-VQVTYTSYSA-N" }, { - "PQ_SYMBOL": "Tyr_3Me", - "FULL_NAME": "3-methyl-L-tyrosine", - "IUPAC_CONDENSED": "Tyr(3-Me)", - "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "Thr_OPhe", + "FULL_NAME": "O-(L-phenylalanyl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Phe)", + "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-phenylethylcarbonyloxy)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.21799999999996, - "LOGP": 0.6550199999999999, - "TPSA": 83.55, - "POPULARITY": 11.5, + "ANALOG": "Thr", + "MOL_WT": 266.29699999999997, + "LOGP": -0.09999999999999926, + "TPSA": 115.64, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)c(C)c1))C(=O)O", - "INCHIKEY": "MQHLULPKDLJASZ-QMMMGPOBSA-N" + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)Cc1(ccccc1))C)C(=O)O", + "INCHIKEY": "IKQYHLGTABGTFX-MIMYLULJSA-N" }, { - "PQ_SYMBOL": "D-Glu-NH2", - "FULL_NAME": "D-alpha-glutamine", - "IUPAC_CONDENSED": "D-Glu-NH2", - "IUPAC": "(4R)-4-amino-4-carbamoylbutanoic acid", + "PQ_SYMBOL": "Thr_OSer", + "FULL_NAME": "O-(L-seryl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Ser)", + "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-hydroxyethylcarbonyloxy)butanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 146.14600000000002, - "LOGP": -1.3362000000000005, - "TPSA": 106.41000000000001, - "POPULARITY": 25.3, + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 206.19799999999998, + "LOGP": -2.3503999999999987, + "TPSA": 135.87, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(=O)N)CCC(=O)O", - "INCHIKEY": "AEFLONBTGZFSGQ-GSVOUGTGSA-N" + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CO)C)C(=O)O", + "INCHIKEY": "OTAJDSDBSOANJV-WISUUJSJSA-N" }, { - "PQ_SYMBOL": "D-Gly_CO2H", - "FULL_NAME": "D-Aminomalonic acid", - "IUPAC_CONDENSED": "D-Gly(CO2H)", - "IUPAC": "2-aminopropanedioic acid", + "PQ_SYMBOL": "Thr_OTrp", + "FULL_NAME": "O-(L-tryptophyl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Trp)", + "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-(1H-indol-3-yl)ethylcarbonyloxy)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 119.07599999999998, - "LOGP": -1.5171000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 7.1, - "PROTECTED": "FALSE", - "SMILES": "NC(C(=O)O)C(=O)O", - "INCHIKEY": "JINBYESILADKFW-UHFFFAOYSA-N" + "ANALOG": "Thr", + "MOL_WT": 305.33400000000006, + "LOGP": 0.38130000000000036, + "TPSA": 131.42999999999998, + "POPULARITY": 3.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)Cc2(c[nH]c1(ccccc12)))C)C(=O)O", + "INCHIKEY": "PBUAOWPNXMSGKY-WLTAIBSBSA-N" }, { - "PQ_SYMBOL": "imino-Abu", - "FULL_NAME": "2-iminobutanoic acid", - "IUPAC_CONDENSED": "imino-Abu", - "IUPAC": "2-iminobutanoic acid", + "PQ_SYMBOL": "Thr_OTyr", + "FULL_NAME": "O-(L-tyrosyl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Tyr)", + "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-(4-hydroxyphenyl)ethylcarbonyloxy)butanoic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Ala", - "MOL_WT": 101.10499999999998, - "LOGP": 0.5007699999999999, - "TPSA": 61.150000000000006, - "POPULARITY": 13.5, - "PROTECTED": "FALSE", - "SMILES": "N=C(CC)C(=O)O", - "INCHIKEY": "WRBRCYPPGUCRHW-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 282.296, + "LOGP": -0.39439999999999925, + "TPSA": 135.87, + "POPULARITY": 5.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)Cc1(ccc(O)cc1))C)C(=O)O", + "INCHIKEY": "LJCSZIJLALGPLZ-GGVZMXCHSA-N" }, { - "PQ_SYMBOL": "D-aNH2Apm", - "FULL_NAME": "D-Diaminopimelic acid", - "IUPAC_CONDENSED": "D-aNH2Apm", - "IUPAC": "2,2-diaminoheptanedioic acid", + "PQ_SYMBOL": "Thr_OVal", + "FULL_NAME": "O-(L-valyl)-L-threonine", + "IUPAC_CONDENSED": "Thr(O-Val)", + "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-methylpropylcarbonyloxy)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 190.199, - "LOGP": -0.6703000000000006, - "TPSA": 126.64, - "POPULARITY": 1.1, - "PROTECTED": "FALSE", - "SMILES": "NC(N)(CCCCC(=O)O)C(=O)O", - "INCHIKEY": "HAWJUUUDZFZUKG-UHFFFAOYSA-N" + "ANALOG": "Thr", + "MOL_WT": 218.253, + "LOGP": -0.6866999999999994, + "TPSA": 115.64, + "POPULARITY": 8.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)C(C)C)C)C(=O)O", + "INCHIKEY": "KLFVKVGMKBUROO-VQVTYTSYSA-N" }, { - "PQ_SYMBOL": "Gla-al", - "FULL_NAME": "Carboxyglutamic acid", - "IUPAC_CONDENSED": "Gla-al", - "IUPAC": "2-((2S)-2-amino-3-oxopropyl)malonic acid", + "PQ_SYMBOL": "Thr_PO3H2", + "FULL_NAME": "O-Phospho-L-Threonine, (2S,3R)-O-Phosphothreonine", + "IUPAC_CONDENSED": "Thr(PO3H2)", + "IUPAC": "(2R,3S)-3-amino-4-hydroxy-4-oxobutan-2-yl dihydrogen phosphate", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 175.14, - "LOGP": -1.3118999999999998, - "TPSA": 117.69000000000001, - "POPULARITY": 3.5, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C=O)CC(C(=O)O)C(=O)O", - "INCHIKEY": "BNOPCVOBPMHOGG-VKHMYHEASA-N" + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 199.099, + "LOGP": -1.1039000000000005, + "TPSA": 130.07999999999998, + "POPULARITY": 49.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)O", + "INCHIKEY": "USRGIUJOYOXOQJ-GBXIJSLDSA-N" }, { - "PQ_SYMBOL": "Gly_Bn_3NO2", - "FULL_NAME": "2-amino-3-(3-nitrophenyl)prop-2-enoic acid", - "IUPAC_CONDENSED": "Gly(Bn(3-NO2))", - "IUPAC": "2-amino-3-(3-nitrophenyl)prop-2-enoic acid", + "PQ_SYMBOL": "Thr_PyranoseNAc_RR", + "FULL_NAME": "Thr(Pyranose-NAc(R))", + "IUPAC_CONDENSED": "Thr(Pyranose-NAc(RR))", + "IUPAC": "(2S,3R)-2-amino-3-(((2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylcarbonylamino-oxan-2-yl)oxy)butanoic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Phe", - "MOL_WT": 208.17299999999994, - "LOGP": 0.9790000000000001, - "TPSA": 106.46, - "POPULARITY": 4.2, - "PROTECTED": "FALSE", - "SMILES": "NC(=Cc1(cccc(c1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "XVEGZFITLIOXOZ-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 322.314, + "LOGP": -3.252899999999994, + "TPSA": 171.57, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1O[C@H](C)[C@H](N)C(=O)O", + "INCHIKEY": "KUIFHYPNNRVEKZ-IORBFWHTSA-N" }, { - "PQ_SYMBOL": "Phe_b_bdiMe", - "FULL_NAME": "(2S)-2-amino-3-methyl-3-phenylbutanoic acid", - "IUPAC_CONDENSED": "Phe(b,b-diMe)", - "IUPAC": "(2S)-2-amino-3-methyl-3-phenylbutanoic acid", + "PQ_SYMBOL": "Thr_PyranoseNAc_RRRRR", + "FULL_NAME": "(2S,3R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid", + "IUPAC_CONDENSED": "Thr(Pyranose-NAc(RRRRR))", + "IUPAC": "(2S,3R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.3761, - "TPSA": 63.32000000000001, - "POPULARITY": 5.3, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](C(C)(C)c1(ccccc1))C(=O)O", - "INCHIKEY": "OSRAZODPBFLQJP-SECBINFHSA-N" + "ANALOG": "Thr", + "MOL_WT": 322.31400000000014, + "LOGP": -3.2528999999999932, + "TPSA": 171.57, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)C))C)C(=O)O", + "INCHIKEY": "KUIFHYPNNRVEKZ-CXCQTHNJSA-N" }, { - "PQ_SYMBOL": "D-xiIle", - "FULL_NAME": "(2R)-2-amino-3-methylpentanoic acid", - "IUPAC_CONDENSED": "D-xiIle", - "IUPAC": "(2R)-2-amino-3-methylpentanoic acid", + "PQ_SYMBOL": "Thr_PyranoseNAc_RRSRR", + "FULL_NAME": "(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid", + "IUPAC_CONDENSED": "Thr(Pyranose-NAc(RRSRR))", + "IUPAC": "(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ile", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 10.6, - "PROTECTED": "FALSE", - "SMILES": "N[C@H](C(C)CC)C(=O)O", - "INCHIKEY": "AGPKZVBTJJNPAG-BRJRFNKRSA-N" + "ANALOG": "Thr", + "MOL_WT": 322.31399999999996, + "LOGP": -3.2528999999999972, + "TPSA": 171.56999999999996, + "POPULARITY": 3.5, + "PROTECTED": "TRUE", + "SMILES": "CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O", + "INCHIKEY": "KUIFHYPNNRVEKZ-BIORGJIFSA-N" }, { - "PQ_SYMBOL": "xiIle", - "FULL_NAME": "(2S)-2-amino-3-methylpentanoic acid", - "IUPAC_CONDENSED": "xiIle", - "IUPAC": "(2S)-2-amino-3-methylpentanoic acid", + "PQ_SYMBOL": "Thr_PyranoseNAc_SRRRR", + "FULL_NAME": "(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid", + "IUPAC_CONDENSED": "Thr(Pyranose-NAc(SRRRR))", + "IUPAC": "(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid", "TYPE": "Backbone", 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"FULL_NAME": "(2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid", - "IUPAC_CONDENSED": "Bmt", - "IUPAC": "(2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid", + "PQ_SYMBOL": "Thz_Ph_4CF3", + "FULL_NAME": "(4R)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid", + "IUPAC_CONDENSED": "Thz(Ph(4-CF3))", + "IUPAC": "(4R)-2-(4-(trifluoromethyl)phenyl)-thiazolidine-4-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 187.23899999999998, - "LOGP": 0.36149999999999965, - "TPSA": 83.55, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H]([C@H](O)[C@H](C)CC=CC)C(=O)O", - "INCHIKEY": "RPALEGQGCGCFCX-GJMOJQLCSA-N" + "ANALOG": "Pro", + "MOL_WT": 277.26699999999994, + "LOGP": 2.4936, + "TPSA": 49.33, + "POPULARITY": 3.7, + "PROTECTED": "TRUE", + "SMILES": "N1[C@@H](CSC1c2(ccc(cc2)C(F)(F)F))C(=O)O", + "INCHIKEY": "IYXKNSQXIDNVDV-IENPIDJESA-N" }, { - "PQ_SYMBOL": "Bmt_E", - "FULL_NAME": 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"(3S)-4-amino-3-hydroxybutanoic acid", - "TYPE": "Backbone", - "CLASS": "gamma", + "PQ_SYMBOL": "Thz_carbonyl", + "FULL_NAME": "(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid", + "IUPAC_CONDENSED": "Thz(carbonyl)", + "IUPAC": "(4R)-2-oxo-thiazolidine-4-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 119.11999999999999, - "LOGP": -1.2192999999999998, - "TPSA": 83.55, - "POPULARITY": 11.5, + "MOL_WT": 147.155, + "LOGP": -0.10399999999999993, + "TPSA": 66.4, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "NC[C@@H](O)CC(=O)O", - "INCHIKEY": "YQGDEPYYFWUPGO-VKHMYHEASA-N" + "SMILES": "O=C1N[C@@H](CS1)C(=O)O", + "INCHIKEY": "BMLMGCPTLHPWPY-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "bAla_3SMe_bCH2cHex_2ROH", - "FULL_NAME": "(2R,3S)-3-amino-5-cyclohexyl-2-hydroxypentanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Me,b-CH2cHex,2R-OH)", - "IUPAC": "(2R,3S)-3-amino-5-cyclohexyl-2-hydroxypentanoic acid", + "PQ_SYMBOL": "Tic", + "FULL_NAME": "L-Porretine", + 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"(4S)-9-hydroxy-8,10-diiodo-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 187.23899999999998, - "LOGP": 0.36149999999999965, - "TPSA": 83.55, - "POPULARITY": 1.3, - "PROTECTED": "FALSE", - "SMILES": "N[C@H]([C@@H](O)[C@@H](C)C/C=C\\C)C(=O)O", - "INCHIKEY": "RPALEGQGCGCFCX-YTUSVYGESA-N" + "ANALOG": "Pro", + "MOL_WT": 444.9940000000001, + "LOGP": 1.7003000000000001, + "TPSA": 69.56, + "POPULARITY": 5.4, + "PROTECTED": "TRUE", + "SMILES": "N2[C@@H](Cc1(cc(I)c(O)c(I)c1C2))C(=O)O", + "INCHIKEY": "FGHLNNQVWGFFNZ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "aNH2Apm", - "FULL_NAME": "L-Diaminopimelic acid", - "IUPAC_CONDENSED": "aNH2Apm", - "IUPAC": "2,2-diaminoheptanedioic acid", + "PQ_SYMBOL": "Tic_6Br", + "FULL_NAME": "(S)-6-Bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid", + "IUPAC_CONDENSED": "Tic(6-Br)", + "IUPAC": "(4S)-8-bromo-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 190.199, - "LOGP": -0.6703000000000006, - "TPSA": 126.64, - "POPULARITY": 1.1, - "PROTECTED": "FALSE", - "SMILES": "NC(N)(CCCCC(=O)O)C(=O)O", - "INCHIKEY": "HAWJUUUDZFZUKG-UHFFFAOYSA-N" + "ANALOG": "Pro", + "MOL_WT": 256.09899999999993, + "LOGP": 1.548, + "TPSA": 49.33, + "POPULARITY": 4.0, + "PROTECTED": "TRUE", + "SMILES": "N2[C@@H](Cc1(cc(Br)ccc1C2))C(=O)O", + "INCHIKEY": "ABTKHLULIDKVRJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-2Abz", - "FULL_NAME": "2-(methylamino)benzoic acid", - "IUPAC_CONDENSED": "Me-2Abz", - "IUPAC": "2-(methylamino)benzoic acid", + "PQ_SYMBOL": "Tic_6F", + "FULL_NAME": "(3S)-6-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", + "IUPAC_CONDENSED": "Tic(6-F)", + "IUPAC": "(3S)-6-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "X", - "MOL_WT": 151.16499999999996, - "LOGP": 1.4264999999999999, + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 195.19299999999996, + "LOGP": 0.9246000000000001, "TPSA": 49.33, - "POPULARITY": 13.6, - "PROTECTED": "FALSE", - "SMILES": "N(C)c1c(cccc1)C(=O)O", - "INCHIKEY": "WVMBPWMAQDVZCM-UHFFFAOYSA-N" + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N2[C@@H](Cc1(cc(F)ccc1C2))C(=O)O", + "INCHIKEY": "SRLSCFGRFIBSHD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-4Abz", - "FULL_NAME": "4-(methylamino)benzoic acid", - "IUPAC_CONDENSED": "Me-4Abz", - "IUPAC": "4-(methylamino)benzoic acid", + "PQ_SYMBOL": "Tic_6OH", + "FULL_NAME": "(3S)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", + "IUPAC_CONDENSED": "Tic(6-OH)", + "IUPAC": "(4S)-8-hydroxy-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "X", - "MOL_WT": 151.165, - "LOGP": 1.4264999999999999, - "TPSA": 49.33, - "POPULARITY": 13.6, - "PROTECTED": "FALSE", - "SMILES": "N(C)c1ccc(cc1)C(=O)O", - "INCHIKEY": "ZVIDMSBTYRSMAR-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 193.20199999999994, + "LOGP": 0.49109999999999987, + "TPSA": 69.56, + "POPULARITY": 15.2, + "PROTECTED": "TRUE", + "SMILES": "N2[C@@H](Cc1(cc(O)ccc1C2))C(=O)O", + "INCHIKEY": "CRAGDYRHPWTZJL-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Acadenin-9-yl-NEtNH2Gly", - "FULL_NAME": "PNA Adenine", - "IUPAC_CONDENSED": "Ac(adenin-9-yl)-N(EtNH2)Gly", - "IUPAC": "2-((2-aminoethyl)((5-amino-2,4,7,9-tetraazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)acetyl)amino)acetic acid", + "PQ_SYMBOL": "Tic_7Br", + "FULL_NAME": "(S)-7-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", + "IUPAC_CONDENSED": "Tic(7-Br)", + "IUPAC": "(4S)-9-bromo-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Gly", - "MOL_WT": 293.287, - "LOGP": -1.719599999999998, - "TPSA": 153.25, - "POPULARITY": 2.2, - "PROTECTED": "FALSE", - "SMILES": "NCCN(C(=O)Cn1(cnc2(c(N)ncnc12)))CC(=O)O", - "INCHIKEY": "DUMWERDMQQCWPO-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 256.09899999999993, + "LOGP": 1.548, + "TPSA": 49.33, + "POPULARITY": 4.3, + "PROTECTED": "TRUE", + "SMILES": "N2[C@@H](Cc1(ccc(Br)cc1C2))C(=O)O", + "INCHIKEY": "MRRCQSLPXUIPDE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Accytosin-1-yl-NEtNH2Gly", - "FULL_NAME": "PNA Cytosine", - "IUPAC_CONDENSED": "Ac(cytosin-1-yl)-N(EtNH2)Gly", - "IUPAC": "2-((2-aminoethyl)((4-amino-2-oxo-1,3-diazacyclohexa-3,5-dien-1-yl)acetyl)amino)acetic acid", + "PQ_SYMBOL": "Tic_7Cl", + "FULL_NAME": "(S)-7-Chloro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", + "IUPAC_CONDENSED": "Tic(7-Cl)", + "IUPAC": "(4S)-9-chloro-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Gly", - "MOL_WT": 269.26099999999997, - "LOGP": -2.3025999999999973, - "TPSA": 144.54, - "POPULARITY": 1, - "PROTECTED": "FALSE", - "SMILES": "NCCN(C(=O)Cn1(ccc(N)nc1=O))CC(=O)O", - "INCHIKEY": "MFPUAOSBORLXTD-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 211.64799999999997, + "LOGP": 1.4389, + "TPSA": 49.33, + "POPULARITY": 4.3, + "PROTECTED": "TRUE", + "SMILES": "N2[C@@H](Cc1(ccc(Cl)cc1C2))C(=O)O", + "INCHIKEY": "JCIOLAVNXSFZSH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Acguanin-9-yl-NEtNH2Gly", - "FULL_NAME": "PNA Guanine", - "IUPAC_CONDENSED": "Ac(guanin-9-yl)-N(EtNH2)Gly", - "IUPAC": "2-((2-aminoethyl)((3-amino-5-oxo-2,4,7,9-tetraazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)acetyl)amino)acetic acid", + "PQ_SYMBOL": "Tic_7Me", + "FULL_NAME": "(S)-7-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic Acid", + "IUPAC_CONDENSED": "Tic(7-Me)", + "IUPAC": "(3S)-7-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Gly", - "MOL_WT": 309.28600000000006, - "LOGP": -2.426299999999997, - "TPSA": 173.21999999999997, - "POPULARITY": 1, - "PROTECTED": "FALSE", - "SMILES": "NCCN(C(=O)Cn1(cnc2(c(=O)[nH]c(N)nc12)))CC(=O)O", - "INCHIKEY": "WYRWRGIGYVLOGE-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 191.22999999999996, + "LOGP": 1.09392, + "TPSA": 49.33, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N2[C@@H](Cc1(ccc(C)cc1C2))C(=O)O", + "INCHIKEY": "IFKNWIVAOLUMOT-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Acthymin-1-yl-NEtNH2Gly", - "FULL_NAME": "PNA Thymine", - "IUPAC_CONDENSED": "Ac(thymin-1-yl)-N(EtNH2)Gly", - "IUPAC": "2-((2-aminoethyl)((5-methyl-2,4-dioxo-1,3-diazacyclohex-5-en-1-yl)acetyl)amino)acetic acid", + "PQ_SYMBOL": "Tic_7OH", + "FULL_NAME": "(S)-7-Hydroxy-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic acid", + "IUPAC_CONDENSED": "Tic(7-OH)", + "IUPAC": "(4S)-9-hydroxy-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Gly", - "MOL_WT": 284.272, - "LOGP": -2.2830799999999973, - "TPSA": 138.48999999999998, - "POPULARITY": 2, - "PROTECTED": "FALSE", - "SMILES": "NCCN(C(=O)Cn1(cc(C)c(=O)[nH]c1=O))CC(=O)O", - "INCHIKEY": "NSCRQJLBPSKCNK-UHFFFAOYSA-N" + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 193.20199999999994, + "LOGP": 0.49109999999999987, + "TPSA": 69.56, + "POPULARITY": 11.6, + "PROTECTED": "TRUE", + "SMILES": "N2[C@@H](Cc1(ccc(O)cc1C2))C(=O)O", + "INCHIKEY": "HIKCRLDSCSWXML-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "7-piperazino-1-oxoisoquinolin-2-acetyl", - "FULL_NAME": "2-[1-oxo-7-(piperazin-1-yl)-1,2-dihydroisoquinolin-2-yl]acetic acid", - "IUPAC_CONDENSED": "7-piperazino-1-oxoisoquinolin-2-acetyl", - "IUPAC": "2-(2-oxo-9-(piperazin-1-yl)-3-azabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-3-yl)acetic acid", - "TYPE": "Backbone", - "CLASS": "unknown", + "PQ_SYMBOL": "Tic_7OH-", + "FULL_NAME": "(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", + "IUPAC_CONDENSED": "Tic(7-OH)-", + "IUPAC": "(4S)-9-hydroxy-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 287.319, - "LOGP": 0.49569999999999953, - "TPSA": 74.57000000000001, - "POPULARITY": 0.8, - "PROTECTED": "FALSE", - "SMILES": "N3CCN(CC3)c2cc1c(=O)n(ccc1cc2)CC(=O)O", - "INCHIKEY": "GSBQFRXLCFVVOM-UHFFFAOYSA-N" + "MOL_WT": 193.20199999999994, + "LOGP": 0.49109999999999987, + "TPSA": 69.56, + "POPULARITY": 12.8, + "PROTECTED": "TRUE", + "SMILES": "N2[C@@H](Cc1(ccc(O)cc1C2))C(=O)O", + "INCHIKEY": "HIKCRLDSCSWXML-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Sta_3xi_4xi", - "FULL_NAME": "4-amino-3-hydroxy-6-methylheptanoic acid", - "IUPAC_CONDENSED": "Sta(3xi,4xi)", - "IUPAC": "4-amino-3-hydroxy-6-methylheptanoic acid", - "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Leu", - "MOL_WT": 175.22799999999998, - "LOGP": 0.19539999999999957, - "TPSA": 83.55, - "POPULARITY": 6.9, + "PQ_SYMBOL": "Tos", + "FULL_NAME": "Tosyl", + "IUPAC_CONDENSED": "Tos", + "IUPAC": "4-methylbenzene-1-sulfonic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 172.20499999999998, + "LOGP": 1.24172, + "TPSA": 54.370000000000005, + "POPULARITY": 12.0, "PROTECTED": "FALSE", - "SMILES": "NC(CC(C)C)C(O)CC(=O)O", - "INCHIKEY": "DFVFTMTWCUHJBL-UHFFFAOYSA-N" + "SMILES": "Cc1ccc(cc1)S(=O)(=O)O", + "INCHIKEY": "JOXIMZWYDAKGHI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "aMeTyr_3OH", - "FULL_NAME": "(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid", - "IUPAC_CONDENSED": "aMeTyr(3-OH)", - "IUPAC": "(2S)-2-amino-2-((3,4-dihydroxyphenyl)methyl)propanoic acid", + "PQ_SYMBOL": "Tpi", + "FULL_NAME": "(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid", + "IUPAC_CONDENSED": "Tpi", + "IUPAC": "(12S)-8,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene-12-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 211.21699999999998, - "LOGP": 0.44229999999999975, - "TPSA": 103.78000000000002, - "POPULARITY": 5.8, - "PROTECTED": "FALSE", - "SMILES": "N[C@@](C)(Cc1(ccc(O)c(O)c1))C(=O)O", - "INCHIKEY": "CJCSPKMFHVPWAR-JTQLQIEISA-N" + "ANALOG": "Pro", + "MOL_WT": 216.24, + "LOGP": 1.2668, + "TPSA": 65.12, + "POPULARITY": 30.3, + "PROTECTED": "TRUE", + "SMILES": "N1[C@@H](Cc2(c(C1)[nH]c3(ccccc23)))C(=O)O", + "INCHIKEY": "FSNCEEGOMTYXKY-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Gly_Bn_4OMe", - "FULL_NAME": "2-amino-3-(4-methoxyphenyl)prop-2-enoic acid", - "IUPAC_CONDENSED": "Gly(Bn(4-OMe))", - "IUPAC": "2-amino-3-(4-methoxyphenyl)prop-2-enoic acid", - "TYPE": "Backbone", - "CLASS": "unknown", - "ANALOG": "Tyr", - "MOL_WT": 193.202, - "LOGP": 1.0794000000000001, - "TPSA": 72.55, - "POPULARITY": 6.6, - "PROTECTED": "FALSE", - "SMILES": "NC(=Cc1(ccc(OC)cc1))C(=O)O", - "INCHIKEY": "VBLXRBFONPGLBL-UHFFFAOYSA-N" + "PQ_SYMBOL": "Trp-OBn", + "FULL_NAME": "Tryptophan benzyl ester", + "IUPAC_CONDENSED": "Trp-OBn", + "IUPAC": "benzyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 294.354, + "LOGP": 2.7811000000000012, + "TPSA": 68.11, + "POPULARITY": 14.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(c[nH]c3(ccccc23)))C(=O)OCc1ccccc1", + "INCHIKEY": "TYQYRKDGHAPZRF-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "Tyr_Ph_4OH", - "FULL_NAME": "(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Tyr(Ph(4-OH))", - "IUPAC": "(2S)-2-amino-3-(4-((4-hydroxyphenyl)oxy)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 273.288, - "LOGP": 2.1388999999999996, - "TPSA": 92.78000000000002, - "POPULARITY": 5.7, - "PROTECTED": "FALSE", - "SMILES": "N[C@@H](Cc2(ccc(Oc1(ccc(O)cc1))cc2))C(=O)O", - "INCHIKEY": "KKCIOUWDFWQUBT-AWEZNQCLSA-N" + "PQ_SYMBOL": "Trp-OEt", + "FULL_NAME": "ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate", + "IUPAC_CONDENSED": "Trp-OEt", + "IUPAC": "ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 232.28300000000004, + "LOGP": 1.6008, + "TPSA": 68.11000000000001, + "POPULARITY": 9.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OCC)Cc2c1ccccc1[nH]c2", + "INCHIKEY": "DABYEOZXRSTEGL-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Nprop2ynyl-G", - "FULL_NAME": "N-(propargyl)glycine", - "IUPAC_CONDENSED": "prop-2-ynyl-Gly", - "IUPAC": "2-((prop-2-yn-1-yl)amino)acetic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 113.11599999999999, - "LOGP": -0.7062000000000002, - "TPSA": 49.33, - "POPULARITY": 9.7, + "PQ_SYMBOL": "Trp-OMe", + "FULL_NAME": "L-Tryptophan methyl ester", + "IUPAC_CONDENSED": "Trp-OMe", + "IUPAC": "methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 218.25600000000003, + "LOGP": 1.2106999999999994, + "TPSA": 68.11000000000001, + "POPULARITY": 14.2, "PROTECTED": "TRUE", - "SMILES": "N(CC#C)CC(=O)O", - "INCHIKEY": "XSJLQGMTIHCDSS-UHFFFAOYSA-N" + "SMILES": "N[C@H](C(=O)OC)Cc2c1ccccc1[nH]c2", + "INCHIKEY": "KCUNTYMNJVXYKZ-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Trp-ol", + "FULL_NAME": "TRYPTOPHANOL", + "IUPAC_CONDENSED": "Trp-ol", + "IUPAC": "(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 190.246, + "LOGP": 1.03, + "TPSA": 62.04, + "POPULARITY": 11.8, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](CO)Cc2c1ccccc1[nH]c2", + "INCHIKEY": "UDQCRUSSQAXPJY-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NtBu-G", - "FULL_NAME": "N-(tert-butyl)glycine", - "IUPAC_CONDENSED": "tBu-Gly", - "IUPAC": "2-((tert-butyl)amino)acetic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 131.175, - "LOGP": 0.4591, - "TPSA": 49.33, - "POPULARITY": 12.2, - "PROTECTED": "TRUE", - "SMILES": "N(C(C)(C)C)CC(=O)O", - "INCHIKEY": "TXHAHOVNFDVCCC-UHFFFAOYSA-N" + "PQ_SYMBOL": "Trp6-NNHPh7-OH-al", + "FULL_NAME": "TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZINO)OCTAHYDRO-INDOL-7-OL", + "IUPAC_CONDENSED": "Trp(6-NNHPh,7-OH)-al", + "IUPAC": "(2S)-2-amino-3-(7-hydroxy-6-(phenylhydrazinyl)-1H-indol-3-yl)propanal", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 310.357, + "LOGP": 2.3811999999999998, + "TPSA": 103.17000000000002, + "POPULARITY": 5.0, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C=O)Cc3c2ccc(c(O)c2[nH]c3)NNc1ccccc1", + "INCHIKEY": "PSUOZWHAKZSNOB-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-Trp_5Br", - "FULL_NAME": "5-bromo-D-tryptophan", - "IUPAC_CONDENSED": "D-Trp(5-Br)", - "IUPAC": "(2R)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_25_7tritBu", + "FULL_NAME": "(2S)-2-amino-3-(2,5,7-tritert-butyl-1H-indol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(2,5,7-tritBu)", + "IUPAC": "(2S)-2-amino-3-(2,5,7-tris(tert-butyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 283.125, - "LOGP": 1.8848000000000003, + "MOL_WT": 372.5530000000001, + "LOGP": 5.014800000000005, "TPSA": 79.11, - "POPULARITY": 5.8, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(ccc(Br)cc12)))C(=O)O", - "INCHIKEY": "KZDNJQUJBMDHJW-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(c([nH]c2(c(cc(cc12)C(C)(C)C)C(C)(C)C))C(C)(C)C))C(=O)O", + "INCHIKEY": "IQMAPACPGQFJNG-KRWDZBQOSA-N" }, { - "PQ_SYMBOL": "D-Trp_5Cl", - "FULL_NAME": "5-chloro-D-tryptophan", - "IUPAC_CONDENSED": "D-Trp(5-Cl)", - "IUPAC": "(2R)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_2CF3", + "FULL_NAME": "(2S)-2-amino-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoic acid", + "IUPAC_CONDENSED": "Trp(2-CF3)", + "IUPAC": "(2S)-2-amino-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 238.67399999999998, - "LOGP": 1.7757000000000003, + "MOL_WT": 272.22599999999994, + "LOGP": 2.1411000000000002, "TPSA": 79.11, - "POPULARITY": 5.9, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(ccc(Cl)cc12)))C(=O)O", - "INCHIKEY": "TUKKZLIDCNWKIN-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(c([nH]c2(ccccc12))C(F)(F)F))C(=O)O", + "INCHIKEY": "ATRPUTOFTBOXLM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Trp_6Br", - "FULL_NAME": "6-bromo-D-tryptophan", - "IUPAC_CONDENSED": "D-Trp(6-Br)", - "IUPAC": "(2R)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_2CO2H", + "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-1H-indole-2-carboxylic acid", + "IUPAC_CONDENSED": "Trp(2-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 283.125, - "LOGP": 1.8848000000000003, - "TPSA": 79.11, - "POPULARITY": 5.8, + "MOL_WT": 248.23799999999997, + "LOGP": 0.8205000000000002, + "TPSA": 116.41000000000001, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(cc(Br)ccc12)))C(=O)O", - "INCHIKEY": "OAORYCZPERQARS-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc2(c([nH]c1(ccccc12))C(=O)O))C(=O)O", + "INCHIKEY": "PPSIMJYXLLXZSK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Trp_6Cl", - "FULL_NAME": "6-chloro-D-tryptophan", - "IUPAC_CONDENSED": "D-Trp(6-Cl)", - "IUPAC": "(2R)-2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_2Me", + "FULL_NAME": "2-Methyl-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(2-Me)", + "IUPAC": "(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 238.67399999999998, - "LOGP": 1.7757, + "MOL_WT": 218.256, + "LOGP": 1.4307200000000002, "TPSA": 79.11, - "POPULARITY": 5.9, + "POPULARITY": 15.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(cc(Cl)ccc12)))C(=O)O", - "INCHIKEY": "FICLVQOYKYBXFN-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(c(C)[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "BXJSOEWOQDVGJW-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Trp_7Br", - "FULL_NAME": "7-bromo-D-tryptophan", - "IUPAC_CONDENSED": "D-Trp(7-Br)", - "IUPAC": "(2R)-2-amino-3-(7-bromo-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_2Me_7OMe", + "FULL_NAME": "7-methoxy-2-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(2-Me,7-OMe)", + "IUPAC": "(2S)-2-amino-3-(7-methoxy-2-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 283.125, - "LOGP": 1.8848, - "TPSA": 79.11, - "POPULARITY": 5.3, + "MOL_WT": 248.28199999999998, + "LOGP": 1.4393200000000002, + "TPSA": 88.34000000000002, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(c(Br)cccc12)))C(=O)O", - "INCHIKEY": "VMMOOBBCGTVDGP-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(c(C)[nH]c2(c(OC)cccc12)))C(=O)O", + "INCHIKEY": "LLOALCBXUKWYGP-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Trp_7F", - "FULL_NAME": "7-fluoro-D-tryptophan", - "IUPAC_CONDENSED": "D-Trp(7-F)", - "IUPAC": "(2R)-2-amino-3-(7-fluoro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_4Aza", + "FULL_NAME": "4-AZATRYPTOPHAN", + "IUPAC_CONDENSED": "Trp(4-Aza)", + "IUPAC": "(2S)-2-amino-3-(2,7-diazabicyclo[4.3.0]nona-1,3,5,8-tetraen-9-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 222.219, - "LOGP": 1.2614000000000003, - "TPSA": 79.11, - "POPULARITY": 5.6, + "ANALOG": "Phe", + "MOL_WT": 205.21699999999998, + "LOGP": 0.5173000000000003, + "TPSA": 92.00000000000001, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c[nH]c2(c(F)cccc12)))C(=O)O", - "INCHIKEY": "ADMHYWIKJSPIGJ-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(cccnc12)))C(=O)O", + "INCHIKEY": "FICCYWIDRZLXIS-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ala_thiazol2yl", - "FULL_NAME": "β-(thiazol-2-yl)-L-alanine", - "IUPAC_CONDENSED": "Ala(thiazol-2-yl)", - "IUPAC": "(2S)-2-amino-3-(thiazol-2-yl)propanoic acid", + "PQ_SYMBOL": "Trp_4Aza_5OMe", + "FULL_NAME": "(S)-2-amino-3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(4-Aza,5-OMe)", + "IUPAC": "(2S)-2-amino-3-(3-methoxy-2,7-diazabicyclo[4.3.0]nona-1,3,5,8-tetraen-9-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 172.20899999999997, - "LOGP": 0.09749999999999986, - "TPSA": 76.21, - "POPULARITY": 9.1, + "MOL_WT": 235.24299999999997, + "LOGP": 0.5259000000000003, + "TPSA": 101.23, + "POPULARITY": 2.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(nccs1))C(=O)O", - "INCHIKEY": "PXFXXRSFSGRBRT-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(ccc(OC)nc12)))C(=O)O", + "INCHIKEY": "VUEWDUUANSVCOW-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_2F_4Cl", - "FULL_NAME": "4-chloro-2-fluoro-L-phenylalanine", - "IUPAC_CONDENSED": "Phe(2-F,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Trp_4Aza_Me_Aza", + "FULL_NAME": "(S)-2-amino-3-(1-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(4-Aza,Me,Aza)", + "IUPAC": "(2S)-2-amino-3-(7-methyl-2,7,8-triazabicyclo[4.3.0]nona-1,3,5,8-tetraen-9-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 217.62699999999998, - "LOGP": 1.4335000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 5.3, + "MOL_WT": 220.232, + "LOGP": -0.07730000000000087, + "TPSA": 94.03, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1F))C(=O)O", - "INCHIKEY": "ZPMGQOHZMMWUAT-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(nn(C)c2(cccnc12)))C(=O)O", + "INCHIKEY": "NYOSLHSYEKHVOL-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Cys_Ph", - "FULL_NAME": "S-phenyl-L-cysteine", - "IUPAC_CONDENSED": "Cys(Ph)", - "IUPAC": "(2R)-2-amino-3-(phenylsulfanyl)propanoic acid", + "PQ_SYMBOL": "Trp_4Br", + "FULL_NAME": "4-Bromo-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(4-Br)", + "IUPAC": "(2S)-2-amino-3-(4-bromo-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 197.259, - "LOGP": 1.1906, - "TPSA": 63.32000000000001, - "POPULARITY": 8, + "ANALOG": "Trp", + "MOL_WT": 283.125, + "LOGP": 1.8848000000000003, + "TPSA": 79.11, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSc1(ccccc1))C(=O)O", - "INCHIKEY": "XYUBQWNJDIAEES-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(Br)c12)))C(=O)O", + "INCHIKEY": "OFKIVYVSESEHFZ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Trp_4OMe", - "FULL_NAME": "4-methoxy-L-tryptophan", - "IUPAC_CONDENSED": "Trp(4-OMe)", - "IUPAC": "(2S)-2-amino-3-(4-methoxy-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_4CN", + "FULL_NAME": "4-cyano-L-tryptophan", + "IUPAC_CONDENSED": "Trp(4-CN)", + "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 234.25499999999997, - "LOGP": 1.1309, - "TPSA": 88.34000000000002, - "POPULARITY": 6.1, + "MOL_WT": 229.23899999999998, + "LOGP": 0.9939800000000001, + "TPSA": 102.89999999999999, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(OC)c12)))C(=O)O", - "INCHIKEY": "VYXPKRIKQJEAOO-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(cccc(C#N)c12)))C(=O)O", + "INCHIKEY": "UOPSYGYZOBPCLD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Trp_56diCl", - "FULL_NAME": "5,6-dichloro-L-tryptophan", - "IUPAC_CONDENSED": "Trp(5,6-diCl)", - "IUPAC": "(2S)-2-amino-3-(5,6-dichloro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_4Cl", + "FULL_NAME": "4-Chloro-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(4-Cl)", + "IUPAC": "(2S)-2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 273.11899999999997, - "LOGP": 2.4291, + "MOL_WT": 238.67399999999998, + "LOGP": 1.7757000000000003, "TPSA": 79.11, - "POPULARITY": 4, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(Cl)c(Cl)cc12)))C(=O)O", - "INCHIKEY": "PZPMDEQRXQHVJZ-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(Cl)c12)))C(=O)O", + "INCHIKEY": "NRTHKYABOMUPSC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Trp_5CN", - "FULL_NAME": "5-cyano-L-tryptophan", - "IUPAC_CONDENSED": "Trp(5-CN)", - "IUPAC": "(2S)-2-amino-3-(5-(nitrilomethyl)-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_4F", + "FULL_NAME": "4-Fluoro-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(4-F)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 229.23899999999998, - "LOGP": 0.9939800000000003, - "TPSA": 102.89999999999999, - "POPULARITY": 4.2, + "MOL_WT": 222.21899999999997, + "LOGP": 1.2614000000000003, + "TPSA": 79.11, + "POPULARITY": 15.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(C#N)cc12)))C(=O)O", - "INCHIKEY": "RWUVZHFIVNNDBO-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(cccc(F)c12)))C(=O)O", + "INCHIKEY": "DEBQMEYEKKWIKC-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Trp_6NO2", - "FULL_NAME": "6-nitro-L-tryptophan", - "IUPAC_CONDENSED": "Trp(6-NO2)", - "IUPAC": "(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_4F_7Me", + "FULL_NAME": "4-fluoro-7-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(4-F,7-Me)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-7-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 249.22599999999997, - "LOGP": 1.0305, - "TPSA": 122.25000000000001, - "POPULARITY": 4.9, + "MOL_WT": 236.24599999999998, + "LOGP": 1.5698200000000004, + "TPSA": 79.11, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(ccc12)[N+](=O)[O-])))C(=O)O", - "INCHIKEY": "AWLWPSSHYJQPCH-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(C)ccc(F)c12)))C(=O)O", + "INCHIKEY": "INTFQNQYNNINMD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Trp_7OMe", - "FULL_NAME": "7-methoxy-L-tryptophan", - "IUPAC_CONDENSED": "Trp(7-OMe)", - "IUPAC": "(2S)-2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "Trp_4F_Me", + "FULL_NAME": "4-fluoro-1-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(4-F,Me)", + "IUPAC": "(2S)-2-amino-3-(4-fluoro-1-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 234.255, - "LOGP": 1.1309, - "TPSA": 88.34000000000002, - "POPULARITY": 4.7, + "MOL_WT": 236.24599999999998, + "LOGP": 1.2718, + "TPSA": 68.25, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c[nH]c2(c(OC)cccc12)))C(=O)O", - "INCHIKEY": "MUZROTSTMQSBFK-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(cn(C)c2(cccc(F)c12)))C(=O)O", + "INCHIKEY": "XEEVIJGNUUHSHD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "NMe-Trp_Me", - "FULL_NAME": "N-methyl-1-methyl-L-tryptophan", - "IUPAC_CONDENSED": "Me-Trp(Me)", - "IUPAC": "(2S)-3-(1-methyl-1H-indol-3-yl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Trp_4I", + "FULL_NAME": "4-iodo-L-tryptophan", + "IUPAC_CONDENSED": "Trp(4-I)", + "IUPAC": "(2S)-2-amino-3-(4-iodo-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Trp", - "MOL_WT": 232.28300000000002, - "LOGP": 1.3934, - "TPSA": 54.260000000000005, - "POPULARITY": 8.1, + "MOL_WT": 330.12500000000006, + "LOGP": 1.7269000000000003, + "TPSA": 79.11, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(cn(C)c2(ccccc12)))C(=O)O", - "INCHIKEY": "LLXSARQPJDZTPZ-NSHDSACASA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(I)c12)))C(=O)O", + "INCHIKEY": "DXZHXESNRKDEQX-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Tyr_2F", - "FULL_NAME": "2-fluoro-L-tyrosine", - "IUPAC_CONDENSED": "Tyr(2-F)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Trp_4Me", + "FULL_NAME": "4-Methyl-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(4-Me)", + "IUPAC": "(2S)-2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 199.18099999999995, - "LOGP": 0.48570000000000013, - "TPSA": 83.55, - "POPULARITY": 8.4, + "ANALOG": "Trp", + "MOL_WT": 218.25599999999997, + "LOGP": 1.4307200000000002, + "TPSA": 79.11, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)cc1F))C(=O)O", - "INCHIKEY": "WEJIXBMNLWITCR-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(C)c12)))C(=O)O", + "INCHIKEY": "FPJGLSZLQLNZIW-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_4Oprop2ynyl", - "FULL_NAME": "O-propargyl-L-tyrosine", - "IUPAC_CONDENSED": "Tyr(prop-2-ynyl)", - "IUPAC": "(2S)-2-amino-3-(4-((prop-2-yn-1-yl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "Trp_4Me_Aza", + "FULL_NAME": "(S)-2-amino-3-(4-methyl-2H-indazol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(4-Me,Aza)", + "IUPAC": "(2S)-2-amino-3-(2-methyl-7,8-diazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-9-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 219.23999999999998, - "LOGP": 0.653, - "TPSA": 72.55, - "POPULARITY": 6.3, + "ANALOG": "Phe", + "MOL_WT": 219.24399999999997, + "LOGP": 0.8257199999999998, + "TPSA": 92.00000000000001, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OCC#C)cc1))C(=O)O", - "INCHIKEY": "JSXMFBNJRFXRCX-NSHDSACASA-N" + "SMILES": "N[C@@H](Cc2([nH]nc1(cccc(C)c12)))C(=O)O", + "INCHIKEY": "PPSMVMLVNMWRQL-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Nva_ethynyl", - "FULL_NAME": "(S)-2-aminohept-6-ynoic acid", - "IUPAC_CONDENSED": "Nva(ethynyl)", - "IUPAC": "(2S)-2-aminohept-6-ynoic acid", + "PQ_SYMBOL": "Trp_4NO2", + "FULL_NAME": "4-nitro-L-tryptophan", + "IUPAC_CONDENSED": "Trp(4-NO2)", + "IUPAC": "(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 141.17, - "LOGP": 0.20179999999999992, - "TPSA": 63.32000000000001, - "POPULARITY": 6.8, + "ANALOG": "Trp", + "MOL_WT": 249.22599999999997, + "LOGP": 1.0305000000000002, + "TPSA": 122.25000000000001, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCC#C)C(=O)O", - "INCHIKEY": "IJQLLGJUHGAQIC-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(c12)[N+](=O)[O-])))C(=O)O", + "INCHIKEY": "KKODYMFOTNMKRR-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phg_2OMe", - "FULL_NAME": "(S)-2-amino-2-(2-methoxyphenyl)acetic acid", - "IUPAC_CONDENSED": "Phg(2-OMe)", - "IUPAC": "(2S)-2-amino-2-(2-methoxyphenyl)acetic acid", + "PQ_SYMBOL": "Trp_4OBn", + "FULL_NAME": "4-benzyloxy-L-tryptophan", + "IUPAC_CONDENSED": "Trp(4-OBn)", + "IUPAC": "(2S)-2-amino-3-(4-benzyloxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 181.19099999999997, - "LOGP": 0.7796000000000001, - "TPSA": 72.55, - "POPULARITY": 7.5, + "ANALOG": "Trp", + "MOL_WT": 310.35300000000007, + "LOGP": 2.7013000000000007, + "TPSA": 88.34000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1OC))C(=O)O", - "INCHIKEY": "DQSACLYOIBPCJU-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c3(cccc(OCc1(ccccc1))c23)))C(=O)O", + "INCHIKEY": "CODJFBODUVBXAR-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-Nva_ethynyl", - "FULL_NAME": "(R)-2-aminohept-6-ynoic acid", - "IUPAC_CONDENSED": "D-Nva(ethynyl)", - "IUPAC": "(2R)-2-aminohept-6-ynoic acid", + "PQ_SYMBOL": "Trp_4OH", + "FULL_NAME": "4-Hydroxy-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(4-OH)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 141.17, - "LOGP": 0.20179999999999992, - "TPSA": 63.32000000000001, - "POPULARITY": 4, + "ANALOG": "Trp", + "MOL_WT": 220.22799999999998, + "LOGP": 0.8279000000000003, + "TPSA": 99.34000000000002, + "POPULARITY": 12.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCC#C)C(=O)O", - "INCHIKEY": "IJQLLGJUHGAQIC-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(cccc(O)c12)))C(=O)O", + "INCHIKEY": "QSHLMQDRPXXYEE-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "aMePra", - "FULL_NAME": "(S)-2-amino-2-methylpent-4-ynoic acid", - "IUPAC_CONDENSED": "aMePra", - "IUPAC": "(2S)-2-amino-2-methylpent-4-ynoic acid", + "PQ_SYMBOL": "Trp_4OMe", + "FULL_NAME": "4-methoxy-L-tryptophan", + "IUPAC_CONDENSED": "Trp(4-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-methoxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 127.14299999999997, - "LOGP": -0.18829999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 5.5, + "ANALOG": "Trp", + "MOL_WT": 234.25499999999997, + "LOGP": 1.1309, + "TPSA": 88.34000000000002, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CC#C)C(=O)O", - "INCHIKEY": "FSBNDYYRTZBHAN-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cccc(OC)c12)))C(=O)O", + "INCHIKEY": "VYXPKRIKQJEAOO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-aMePra", - "FULL_NAME": "(R)-2-amino-2-methylpent-4-ynoic acid", - "IUPAC_CONDENSED": "D-aMePra", - "IUPAC": "(2R)-2-amino-2-methylpent-4-ynoic acid", + "PQ_SYMBOL": "Trp_56diCl", + "FULL_NAME": "5,6-dichloro-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5,6-diCl)", + "IUPAC": "(2S)-2-amino-3-(5,6-dichloro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 127.14299999999997, - "LOGP": -0.18829999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 7.1, + "ANALOG": "Trp", + "MOL_WT": 273.11899999999997, + "LOGP": 2.4291, + "TPSA": 79.11, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CC#C)C(=O)O", - "INCHIKEY": "FSBNDYYRTZBHAN-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(Cl)c(Cl)cc12)))C(=O)O", + "INCHIKEY": "PZPMDEQRXQHVJZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ser_Pyranoseamino_RRSR", - "FULL_NAME": "(2S)-2-amino-3-[(2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid", - "IUPAC_CONDENSED": "Ser(Pyranose-amino(RRSR))", - "IUPAC": "(2S)-2-amino-3-(((2S,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)propanoic acid", + "PQ_SYMBOL": "Trp_56diMe", + "FULL_NAME": "5,6-dimethyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5,6-diMe)", + "IUPAC": "(2S)-2-amino-3-(5,6-dimethyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 266.25, - "LOGP": -3.818799999999995, - "TPSA": 168.49, - "POPULARITY": 5.4, + "ANALOG": "Trp", + "MOL_WT": 232.28299999999996, + "LOGP": 1.7391400000000004, + "TPSA": 79.11, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CO[C@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N))C(=O)O", - "INCHIKEY": "RWGDOKVLDPIJFL-MRXKBSKTSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(C)c(C)cc12)))C(=O)O", + "INCHIKEY": "GKXMOSQLMFXYCS-NSHDSACASA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-phenylpropanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph)", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-phenylpropanoic acid", + "PQ_SYMBOL": "Trp_5Aza", + "FULL_NAME": "5-aza-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-Aza)", + "IUPAC": "(2S)-2-amino-3-(3,7-diazabicyclo[4.3.0]nona-1,3,5,8-tetraen-9-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 181.19099999999997, - "LOGP": 0.13190000000000013, - "TPSA": 83.55, - "POPULARITY": 6.4, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 205.21699999999996, + "LOGP": 0.5172999999999999, + "TPSA": 92.00000000000001, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1))[C@@H](O)C(=O)O", - "INCHIKEY": "RZARFIRJROUVLM-HTQZYQBOSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccncc12)))C(=O)O", + "INCHIKEY": "ANQYIRMPOYWSSM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh_4F", - "FULL_NAME": "(2R,3R)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(4-F))", - "IUPAC": "(2R,3R)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid", + "PQ_SYMBOL": "Trp_5BO2", + "FULL_NAME": "5-borono-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-BO2)", + "IUPAC": "(2S)-2-amino-3-(5-(dihydroxyboryl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 199.18099999999998, - "LOGP": 0.2710000000000002, - "TPSA": 83.55, - "POPULARITY": 3.8, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 248.047, + "LOGP": -1.1979, + "TPSA": 119.57000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(F)cc1))[C@@H](O)C(=O)O", - "INCHIKEY": "MGNTZYNDHDKPQD-HTQZYQBOSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(cc12)B(O)O)))C(=O)O", + "INCHIKEY": "VOHWFYJMEORABS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_2RPh", - "FULL_NAME": "(R)-3-amino-2-phenylpropanoic acid", - "IUPAC_CONDENSED": "bAla(2R-Ph)", - "IUPAC": "(2R)-3-amino-2-phenylpropanoic acid", + "PQ_SYMBOL": "Trp_5Br", + "FULL_NAME": "5-Bromo-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(5-Br)", + "IUPAC": "(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 165.19199999999995, - "LOGP": 0.8135000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 10.7, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 283.125, + "LOGP": 1.8848000000000003, + "TPSA": 79.11, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "NC[C@@H](c1(ccccc1))C(=O)O", - "INCHIKEY": "LRCYAJZPDFSJPQ-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(Br)cc12)))C(=O)O", + "INCHIKEY": "KZDNJQUJBMDHJW-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phg_2OMe", - "FULL_NAME": "(R)-2-amino-2-(2-methoxyphenyl)acetic acid", - "IUPAC_CONDENSED": "D-Phg(2-OMe)", - "IUPAC": "(2R)-2-amino-2-(2-methoxyphenyl)acetic acid", + "PQ_SYMBOL": "Trp_5Br_7F", + "FULL_NAME": "5-bromo-7-fluoro-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-Br,7-F)", + "IUPAC": "(2S)-2-amino-3-(5-bromo-7-fluoro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 181.19099999999997, - "LOGP": 0.7796000000000001, - "TPSA": 72.55, - "POPULARITY": 7.3, + "ANALOG": "Trp", + "MOL_WT": 301.11500000000007, + "LOGP": 2.0239000000000003, + "TPSA": 79.11, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1OC))C(=O)O", - "INCHIKEY": "DQSACLYOIBPCJU-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(F)cc(Br)cc12)))C(=O)O", + "INCHIKEY": "DITFHSSOIMWKPX-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "aThr_Pyranose_RRSR", - "FULL_NAME": "O-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-allothreonine", - "IUPAC_CONDENSED": "aThr(Pyranose(RRSR))", - "IUPAC": "(2S,3S)-2-amino-3-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)butanoic acid", + "PQ_SYMBOL": "Trp_5CN", + "FULL_NAME": "5-cyano-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-CN)", + "IUPAC": "(2S)-2-amino-3-(5-(nitrilomethyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 281.261, - "LOGP": -3.3966999999999974, - "TPSA": 162.70000000000002, - "POPULARITY": 3.3, + "ANALOG": "Trp", + "MOL_WT": 229.23899999999998, + "LOGP": 0.9939800000000003, + "TPSA": 102.89999999999999, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O))C)C(=O)O", - "INCHIKEY": "DHIKRLNYEAMDOC-OBQVHOFBSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(C#N)cc12)))C(=O)O", + "INCHIKEY": "RWUVZHFIVNNDBO-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Thr_Pyranose_RSSR", - "FULL_NAME": "O-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-threonine", - "IUPAC_CONDENSED": "Thr(Pyranose(RSSR))", - "IUPAC": "(2S,3R)-2-amino-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)butanoic acid", + "PQ_SYMBOL": "Trp_5CO2Me", + "FULL_NAME": "5-(methylcarboxy)-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-CO2Me)", + "IUPAC": "(2S)-2-amino-3-(5-((methoxy)carbonyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 281.261, - "LOGP": -3.3966999999999974, - "TPSA": 162.70000000000002, - "POPULARITY": 3.3, + "ANALOG": "Trp", + "MOL_WT": 262.26499999999993, + "LOGP": 0.9089, + "TPSA": 105.41000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O))C)C(=O)O", - "INCHIKEY": "DHIKRLNYEAMDOC-VUQUFYOQSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(cc12)C(=O)OC)))C(=O)O", + "INCHIKEY": "XEIXPJQJRZZJFW-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh_4CF3", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(4-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(4-CF3))", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Trp_5CONH2", + "FULL_NAME": "5-carbamoyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-CONH2)", + "IUPAC": "(2S)-2-amino-3-(5-carbamoyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 249.18799999999996, - "LOGP": 1.1507, - "TPSA": 83.55, - "POPULARITY": 2.8, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 247.25399999999996, + "LOGP": 0.2211999999999999, + "TPSA": 122.2, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(cc1)C(F)(F)F))[C@@H](O)C(=O)O", - "INCHIKEY": "OEGSRMZWWHEQGV-HTQZYQBOSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(cc12)C(=O)N)))C(=O)O", + "INCHIKEY": "PWWXNUGNXKNXSG-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Tyr_2I", - "FULL_NAME": "(R)-2-amino-3-(4-hydroxy-2-iodophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(2-I)", - "IUPAC": "(2R)-2-amino-3-(4-hydroxy-2-iodophenyl)propanoic acid", + "PQ_SYMBOL": "Trp_5Cl", + "FULL_NAME": "5-Chloro-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(5-Cl)", + "IUPAC": "(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 307.087, - "LOGP": 0.9512, - "TPSA": 83.55, - "POPULARITY": 3.1, + "ANALOG": "Trp", + "MOL_WT": 238.67399999999998, + "LOGP": 1.7757000000000003, + "TPSA": 79.11, + "POPULARITY": 13.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(O)cc1I))C(=O)O", - "INCHIKEY": "BMBZSHPNHVPCNG-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(Cl)cc12)))C(=O)O", + "INCHIKEY": "TUKKZLIDCNWKIN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Cys_SPh_24_6triOMe", - "FULL_NAME": "S-((2,4,6-trimethoxyphenyl)thio)-L-cysteine", - "IUPAC_CONDENSED": "Cys(S-Ph(2,4,6-triOMe))", - "IUPAC": "(2R)-2-amino-3-(((2,4,6-trimethoxyphenyl)sulfanyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "Trp_5Cl_7I", + "FULL_NAME": "5-chloro-7-iodo-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-Cl,7-I)", + "IUPAC": "(2S)-2-amino-3-(5-chloro-7-iodo-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 319.40400000000005, - "LOGP": 1.8646, - "TPSA": 91.01, - "POPULARITY": 2.4, + "ANALOG": "Trp", + "MOL_WT": 364.5700000000001, + "LOGP": 2.3803, + "TPSA": 79.11, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSSc1(c(OC)cc(OC)cc1OC))C(=O)O", - "INCHIKEY": "LREMIXCQRUIDAW-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(I)cc(Cl)cc12)))C(=O)O", + "INCHIKEY": "WAJNDSDIYKJOTN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-hLys", - "FULL_NAME": "(R)-2,7-diaminoheptanoic acid", - "IUPAC_CONDENSED": "D-hLys", - "IUPAC": "(2R)-2,7-diaminoheptanoic acid", + "PQ_SYMBOL": "Trp_5Cl_7Me", + "FULL_NAME": "5-chloro-7-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-Cl,7-Me)", + "IUPAC": "(2S)-2-amino-3-(5-chloro-7-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.08260000000000067, - "TPSA": 89.34, - "POPULARITY": 9.3, + "ANALOG": "Trp", + "MOL_WT": 252.701, + "LOGP": 2.08412, + "TPSA": 79.11, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCCN)C(=O)O", - "INCHIKEY": "NMDDZEVVQDPECF-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(C)cc(Cl)cc12)))C(=O)O", + "INCHIKEY": "PLKKSBZDOPJPPQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ser_Pyranoseamino_RSSR", - "FULL_NAME": "O-((2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-serine", - "IUPAC_CONDENSED": "Ser(Pyranose-amino(RSSR))", - "IUPAC": "(2S)-2-amino-3-(((2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)propanoic acid", + "PQ_SYMBOL": "Trp_5F", + "FULL_NAME": "5-Fluoro-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(5-F)", + "IUPAC": "(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 266.25, - "LOGP": -3.818799999999995, - "TPSA": 168.49, - "POPULARITY": 3.9, + "ANALOG": "Trp", + "MOL_WT": 222.21899999999997, + "LOGP": 1.2614000000000003, + "TPSA": 79.11, + "POPULARITY": 30.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N))C(=O)O", - "INCHIKEY": "RWGDOKVLDPIJFL-LSRLBZCKSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(F)cc12)))C(=O)O", + "INCHIKEY": "INPQIVHQSQUEAJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Thr_Pyranoseamino_RSSR", - "FULL_NAME": "O-((2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-threonine", - "IUPAC_CONDENSED": "Thr(Pyranose-amino(RSSR))", - "IUPAC": "(2S,3R)-2-amino-3-(((2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)butanoic acid", + "PQ_SYMBOL": "Trp_5F_6Cl", + "FULL_NAME": "6-chloro-5-fluoro-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-F,6-Cl)", + "IUPAC": "(2S)-2-amino-3-(6-chloro-5-fluoro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 280.27700000000004, - "LOGP": -3.4302999999999946, - "TPSA": 168.49, - "POPULARITY": 3.4, + "ANALOG": "Trp", + "MOL_WT": 256.66399999999993, + "LOGP": 1.9148000000000003, + "TPSA": 79.11, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](O[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N))C)C(=O)O", - "INCHIKEY": "FNKMCNJVMOTWSA-OMXDAKRKSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(Cl)c(F)cc12)))C(=O)O", + "INCHIKEY": "NLYJYUVOYMOYBT-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_4OPh", - "FULL_NAME": "(S)-2-amino-3-(4-phenoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(Ph)", - "IUPAC": "(2S)-2-amino-3-(4-phenoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Trp_5For", + "FULL_NAME": "5-formyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-For)", + "IUPAC": "(2S)-2-amino-3-(5-(formyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 257.289, - "LOGP": 2.4333, - "TPSA": 72.55, - "POPULARITY": 10.2, + "ANALOG": "Trp", + "MOL_WT": 232.23899999999998, + "LOGP": 0.9348000000000003, + "TPSA": 96.18, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc(Oc1(ccccc1))cc2))C(=O)O", - "INCHIKEY": "DRDNRDDAAFSVNM-AWEZNQCLSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(C=O)cc12)))C(=O)O", + "INCHIKEY": "PDPVFXVQVTWYIM-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Pro_3SPh", - "FULL_NAME": "(2S,3S)-3-phenylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(3S-Ph)", - "IUPAC": "(2S,3S)-3-phenylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Trp_5I", + "FULL_NAME": "5-iodo-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-I)", + "IUPAC": "(2S)-2-amino-3-(5-iodo-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 191.23, - "LOGP": 1.2167, - "TPSA": 49.33, - "POPULARITY": 6.5, + "ANALOG": "Trp", + "MOL_WT": 330.12500000000006, + "LOGP": 1.7269000000000003, + "TPSA": 79.11, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H]([C@@H](CC1)c2(ccccc2))C(=O)O", - "INCHIKEY": "VDEMEKSASUGYHM-UWVGGRQHSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(I)cc12)))C(=O)O", + "INCHIKEY": "KZMSFQVSICYJHE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_2SBn", - "FULL_NAME": "(S)-3-amino-2-benzylpropanoic acid", - "IUPAC_CONDENSED": "bAla(2S-Bn)", - "IUPAC": "(2S)-3-amino-2-benzylpropanoic acid", + "PQ_SYMBOL": "Trp_5Me", + "FULL_NAME": "5-Methyl-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(5-Me)", + "IUPAC": "(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.8885999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 12.8, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 218.25599999999997, + "LOGP": 1.4307200000000002, + "TPSA": 79.11, + "POPULARITY": 12.4, "PROTECTED": "TRUE", - "SMILES": "NC[C@H](Cc1(ccccc1))C(=O)O", - "INCHIKEY": "DJYVEBBGKNAHKE-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(C)cc12)))C(=O)O", + "INCHIKEY": "HUNCSWANZMJLPM-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Aze_3SPh", - "FULL_NAME": "(2S,3S)-3-phenylazetidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Aze(3S-Ph)", - "IUPAC": "(2S,3S)-3-phenylazetidine-2-carboxylic acid", + "PQ_SYMBOL": "Trp_5Me_6Cl_7Br", + "FULL_NAME": "7-bromo-6-chloro-5-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-Me,6-Cl,7-Br)", + "IUPAC": "(2S)-2-amino-3-(7-bromo-6-chloro-5-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 177.20299999999997, - "LOGP": 0.8266, - "TPSA": 49.33, - "POPULARITY": 5.2, + "ANALOG": "Trp", + "MOL_WT": 331.59700000000004, + "LOGP": 2.8466200000000006, + "TPSA": 79.11, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H]([C@H](C1)c2(ccccc2))C(=O)O", - "INCHIKEY": "CCKKROBXZIZREN-BDAKNGLRSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(Br)c(Cl)c(C)cc12)))C(=O)O", + "INCHIKEY": "QSNQXENYLLWLCV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-Dab", - "FULL_NAME": "(S)-4-amino-2-(methylamino)butanoic acid", - "IUPAC_CONDENSED": "Me-Dab", - "IUPAC": "(2S)-4-amino-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "Trp_5N3", + "FULL_NAME": "5-azido-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-N3)", + "IUPAC": "(2S)-2-amino-3-(5-azido-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 132.163, - "LOGP": -0.9921999999999993, - "TPSA": 75.35, - "POPULARITY": 14, + "ANALOG": "Trp", + "MOL_WT": 245.242, + "LOGP": 2.0641, + "TPSA": 127.87000000000002, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCN)C(=O)O", - "INCHIKEY": "AOUYBPUIMHMSSS-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(cc12)N=[N+]=[N-])))C(=O)O", + "INCHIKEY": "VEVCTKUSISWYDS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_3CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)benzoic acid", - "IUPAC_CONDENSED": "Phe(3-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", + "PQ_SYMBOL": "Trp_5NO2", + "FULL_NAME": "5-nitro-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-NO2)", + "IUPAC": "(2S)-2-amino-3-(5-nitro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 209.20099999999996, - "LOGP": 0.33920000000000006, - "TPSA": 100.62000000000002, - "POPULARITY": 5.9, + "ANALOG": "Trp", + "MOL_WT": 249.22599999999997, + "LOGP": 1.0305, + "TPSA": 122.25000000000001, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)C(=O)O))C(=O)O", - "INCHIKEY": "JANONUPBHGWOBP-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(cc12)[N+](=O)[O-])))C(=O)O", + "INCHIKEY": "XKDUODGOACYEEU-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "aMeIle", - "FULL_NAME": "(2S,3S)-2-amino-2,3-dimethylpentanoic acid", - "IUPAC_CONDENSED": "aMeIle", - "IUPAC": "(2S,3S)-2-amino-2,3-dimethylpentanoic acid", + "PQ_SYMBOL": "Trp_5OAc", + "FULL_NAME": "5-acetoxy-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-O-Ac)", + "IUPAC": "(2S)-3-(5-(acetoxy)-1H-indol-3-yl)-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.8344999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 10, + "ANALOG": "Trp", + "MOL_WT": 262.26499999999993, + "LOGP": 1.0476, + "TPSA": 105.41000000000001, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)([C@@H](C)CC)C(=O)O", - "INCHIKEY": "RSPOGBIHKNKRFJ-FSPLSTOPSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(OC(=O)C)cc12)))C(=O)O", + "INCHIKEY": "RLZLTVCPMZWGRA-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Ala_22diMe4H1_3benzodioxinyl", - "FULL_NAME": "(S)-2-amino-3-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(2,2-diMe-4H-1,3-benzodioxinyl)", - "IUPAC": "(2S)-2-amino-3-(3,3-dimethyl-2,4-dioxabicyclo[4.4.0]deca-1(10),6,8-trien-8-yl)propanoic acid", + "PQ_SYMBOL": "Trp_5OBn", + "FULL_NAME": "5-benzyloxy-L-tryptophan", + "IUPAC_CONDENSED": "Trp(5-OBn)", + "IUPAC": "(2S)-2-amino-3-(5-benzyloxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 251.28199999999995, - "LOGP": 1.2860999999999998, - "TPSA": 81.78, - "POPULARITY": 3.7, + "ANALOG": "Trp", + "MOL_WT": 310.35300000000007, + "LOGP": 2.7013000000000007, + "TPSA": 88.34000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(OC(OCc1c2)(C)C)))C(=O)O", - "INCHIKEY": "YJUFZZSKANPCHI-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c3(ccc(OCc1(ccccc1))cc23)))C(=O)O", + "INCHIKEY": "DFGNDJBYANKHIO-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "bAla_3RBuNH2", - "FULL_NAME": "(R)-3,7-diaminoheptanoic acid", - "IUPAC_CONDENSED": "bAla(3R-BuNH2)", - "IUPAC": "(3R)-3,7-diaminoheptanoic acid", + "PQ_SYMBOL": "Trp_5OH", + "FULL_NAME": "5-Hydroxy-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(5-OH)", + "IUPAC": "(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 160.217, - "LOGP": -0.08260000000000073, - "TPSA": 89.34, - "POPULARITY": 9.6, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 220.22799999999998, + "LOGP": 0.8279000000000003, + "TPSA": 99.34000000000002, + "POPULARITY": 19.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCN)CC(=O)O", - "INCHIKEY": "PJDINCOFOROBQW-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccc(O)cc12)))C(=O)O", + "INCHIKEY": "LDCYZAJDBXYCGN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_4CN", - "FULL_NAME": "(R)-3-amino-4-(4-cyanophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(4-CN))", - "IUPAC": "(3R)-3-amino-4-(4-(nitrilomethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "Trp_5OMe", + "FULL_NAME": "5-Methoxy-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(5-OMe)", + "IUPAC": "(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999998, - "LOGP": 0.9027800000000001, - "TPSA": 87.11, - "POPULARITY": 4.8, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 234.25499999999997, + "LOGP": 1.1309, + "TPSA": 88.34000000000002, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(C#N)cc1))CC(=O)O", - "INCHIKEY": "YXRYZOCXTPVLRS-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(ccc(OC)cc12)))C(=O)O", + "INCHIKEY": "KVNPSKDDJARYKK-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3Rthien3ylmethyl", - "FULL_NAME": "(R)-3-amino-4-(thiophen-3-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-thien-3-ylmethyl)", - "IUPAC": "(3R)-3-amino-4-(thiophen-3-yl)butanoic acid", + "PQ_SYMBOL": "Trp_6Aza", + "FULL_NAME": "6-aza-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-Aza)", + "IUPAC": "(2S)-2-amino-3-(3,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 185.24799999999996, - "LOGP": 1.0926, - "TPSA": 63.32000000000001, - "POPULARITY": 3.8, + "MOL_WT": 205.21699999999998, + "LOGP": 0.5172999999999999, + "TPSA": 92.00000000000001, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccsc1))CC(=O)O", - "INCHIKEY": "AZWUDBISUBOQFK-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cnccc12)))C(=O)O", + "INCHIKEY": "IJMJEEWBYMCJQL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3Sfurfuryl", - "FULL_NAME": "(S)-3-amino-4-(furan-2-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-furfuryl)", - "IUPAC": "(3S)-3-amino-4-(furan-2-yl)butanoic acid", + "PQ_SYMBOL": "Trp_6BO2", + "FULL_NAME": "6-borono-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-BO2)", + "IUPAC": "(2S)-2-amino-3-(6-(dihydroxyboryl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 169.17999999999998, - "LOGP": 0.6240999999999999, - "TPSA": 76.46, - "POPULARITY": 3.2, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 248.047, + "LOGP": -1.1979, + "TPSA": 119.57000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccco1))CC(=O)O", - "INCHIKEY": "ZIAIKPBTLUWDMG-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(ccc12)B(O)O)))C(=O)O", + "INCHIKEY": "XHLRZRYCYVHONN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3Rfurfuryl", - "FULL_NAME": "(R)-3-amino-4-(furan-2-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-furfuryl)", - "IUPAC": "(3R)-3-amino-4-(furan-2-yl)butanoic acid", + "PQ_SYMBOL": "Trp_6Br", + "FULL_NAME": "6-Bromo-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(6-Br)", + "IUPAC": "(2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 169.17999999999998, - "LOGP": 0.6240999999999999, - "TPSA": 76.46, - "POPULARITY": 4.4, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 283.125, + "LOGP": 1.8848000000000003, + "TPSA": 79.11, + "POPULARITY": 13.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccco1))CC(=O)O", - "INCHIKEY": "ZIAIKPBTLUWDMG-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(cc(Br)ccc12)))C(=O)O", + "INCHIKEY": "OAORYCZPERQARS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Nle_Me_Me", - "FULL_NAME": "(S)-2-amino-6-methylheptanoic acid", - "IUPAC_CONDENSED": "Nle(Me,Me)", - "IUPAC": "(2S)-2-amino-6-methylheptanoic acid", + "PQ_SYMBOL": "Trp_6CF3", + "FULL_NAME": "6-Trifluoromethyl-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(6-CF3)", + "IUPAC": "(2S)-2-amino-3-(6-(trifluoromethyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.22899999999998, - "LOGP": 1.2245999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 10.6, + "ANALOG": "Trp", + "MOL_WT": 272.22599999999994, + "LOGP": 2.1411000000000002, + "TPSA": 79.11, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCC(C)C)C(=O)O", - "INCHIKEY": "HDIIAKZNFLPDPT-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(ccc12)C(F)(F)F)))C(=O)O", + "INCHIKEY": "JXLKNMYKLNHNNN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_2OH", - "FULL_NAME": "(S)-3-amino-3-(2-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2-OH))", - "IUPAC": "(3S)-3-amino-3-(2-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Trp_6CN", + "FULL_NAME": "6-cyano-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-CN)", + "IUPAC": "(2S)-2-amino-3-(6-(nitrilomethyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 181.19099999999995, - "LOGP": 0.8667, - "TPSA": 83.55, - "POPULARITY": 8.1, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 229.23899999999998, + "LOGP": 0.9939800000000003, + "TPSA": 102.89999999999999, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1O))CC(=O)O", - "INCHIKEY": "BMUFWTKVAWBABX-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(C#N)ccc12)))C(=O)O", + "INCHIKEY": "QFVPXIGESRCWHK-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_2OH", - "FULL_NAME": "(R)-3-amino-3-(2-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2-OH))", - "IUPAC": "(3R)-3-amino-3-(2-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Trp_6CO2Me", + "FULL_NAME": "6-(methylcarboxy)-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-CO2Me)", + "IUPAC": "(2S)-2-amino-3-(6-((methoxy)carbonyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 181.19099999999995, - "LOGP": 0.8667, - "TPSA": 83.55, - "POPULARITY": 8, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 262.26499999999993, + "LOGP": 0.9089, + "TPSA": 105.41000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1O))CC(=O)O", - "INCHIKEY": "BMUFWTKVAWBABX-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(ccc12)C(=O)OC)))C(=O)O", + "INCHIKEY": "AGIMXRSEMJMXCY-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3Snaphth1yl", - "FULL_NAME": "(R)-3-amino-3-(naphthalen-1-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-naphth-1-yl)", - "IUPAC": "(3R)-3-amino-3-(naphthalen-1-yl)propanoic acid", + "PQ_SYMBOL": "Trp_6CONH2", + "FULL_NAME": "6-carbamoyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-CONH2)", + "IUPAC": "(2S)-2-amino-3-(6-carbamoyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 215.25199999999995, - "LOGP": 2.3143000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 7.9, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 247.25399999999996, + "LOGP": 0.2211999999999999, + "TPSA": 122.2, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c2(cccc1(ccccc12)))CC(=O)O", - "INCHIKEY": "BIOQBKBTOAMMDG-GFCCVEGCSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(ccc12)C(=O)N)))C(=O)O", + "INCHIKEY": "GBOTYJQAWPBESN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_2RBn", - "FULL_NAME": "(R)-3-amino-2-benzylpropanoic acid", - "IUPAC_CONDENSED": "bAla(2R-Bn)", - "IUPAC": "(2R)-3-amino-2-benzylpropanoic acid", + "PQ_SYMBOL": "Trp_6Cl", + "FULL_NAME": "6-Chloro-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(6-Cl)", + "IUPAC": "(2S)-2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.8885999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 12.4, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 238.67399999999998, + "LOGP": 1.7757, + "TPSA": 79.11, + "POPULARITY": 20.4, "PROTECTED": "TRUE", - "SMILES": "NC[C@@H](Cc1(ccccc1))C(=O)O", - "INCHIKEY": "DJYVEBBGKNAHKE-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(Cl)ccc12)))C(=O)O", + "INCHIKEY": "FICLVQOYKYBXFN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Tyr_26diMe", - "FULL_NAME": "(R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(2,6-diMe)", - "IUPAC": "(2R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "Trp_6Cl_7F", + "FULL_NAME": "6-chloro-7-fluoro-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-Cl,7-F)", + "IUPAC": "(2S)-2-amino-3-(6-chloro-7-fluoro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9634400000000001, - "TPSA": 83.55, - "POPULARITY": 6.7, + "ANALOG": "Trp", + "MOL_WT": 256.664, + "LOGP": 1.9148000000000003, + "TPSA": 79.11, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c(C)cc(O)cc1C))C(=O)O", - "INCHIKEY": "LSNDLIKCFHLFKO-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(F)c(Cl)ccc12)))C(=O)O", + "INCHIKEY": "VHFFWWULTKAEAV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "aMeNva", - "FULL_NAME": "(S)-2-amino-2-methylpentanoic acid", - "IUPAC_CONDENSED": "aMeNva", - "IUPAC": "(2S)-2-amino-2-methylpentanoic acid", + "PQ_SYMBOL": "Trp_6F", + "FULL_NAME": "6-Fluoro-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(6-F)", + "IUPAC": "(2S)-2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 131.175, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 12.8, + "ANALOG": "Trp", + "MOL_WT": 222.21899999999997, + "LOGP": 1.2614000000000003, + "TPSA": 79.11, + "POPULARITY": 17.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCC)C(=O)O", - "INCHIKEY": "HBJGLYBWNNQMOW-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(F)ccc12)))C(=O)O", + "INCHIKEY": "YMEXGEAJNZRQEH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh_4Me", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(4-Me))", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "Trp_6F_7Cl", + "FULL_NAME": "7-chloro-6-fluoro-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-F,7-Cl)", + "IUPAC": "(2S)-2-amino-3-(7-chloro-6-fluoro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 195.218, - "LOGP": 0.44032000000000004, - "TPSA": 83.55, - "POPULARITY": 4.4, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 256.664, + "LOGP": 1.9148000000000003, + "TPSA": 79.11, + "POPULARITY": 4.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(C)cc1))[C@H](O)C(=O)O", - "INCHIKEY": "MXALXDNRLYPVEU-IUCAKERBSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(Cl)c(F)ccc12)))C(=O)O", + "INCHIKEY": "QNAWFNOAEFLZSO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ser_Pyranose_RRSR", - "FULL_NAME": "O-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-serine", - "IUPAC_CONDENSED": "Ser(Pyranose(RRSR))", - "IUPAC": "(2S)-2-amino-3-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)propanoic acid", + "PQ_SYMBOL": "Trp_6For", + "FULL_NAME": "6-formyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-For)", + "IUPAC": "(2S)-2-amino-3-(6-(formyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 267.234, - "LOGP": -3.785199999999998, - "TPSA": 162.70000000000002, - "POPULARITY": 4, + "ANALOG": "Trp", + "MOL_WT": 232.23899999999998, + "LOGP": 0.9348000000000003, + "TPSA": 96.18, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CO[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O))C(=O)O", - "INCHIKEY": "HGTOXWOVJAONKK-PRBAGFKUSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(C=O)ccc12)))C(=O)O", + "INCHIKEY": "JDCUBLHSTBLVJV-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Pro_4Samino", - "FULL_NAME": "(2R,4S)-4-aminopyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(4S-amino)", - "IUPAC": "(2R,4S)-4-aminopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Trp_6I", + "FULL_NAME": "6-iodo-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-I)", + "IUPAC": "(2S)-2-amino-3-(6-iodo-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 130.14700000000002, - "LOGP": -1.2397999999999993, - "TPSA": 75.35, - "POPULARITY": 10.5, + "ANALOG": "Trp", + "MOL_WT": 330.12500000000006, + "LOGP": 1.7269, + "TPSA": 79.11, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@H](N)C1)C(=O)O", - "INCHIKEY": "SHINASQYHDCLEU-IUYQGCFVSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(I)ccc12)))C(=O)O", + "INCHIKEY": "WTLISMPNNJOCQG-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3naphth1yl", - "FULL_NAME": "3-amino-3-naphthalen-1-ylpropanoic acid", - "IUPAC_CONDENSED": "bAla(3-naphth-1-yl)", - "IUPAC": "3-amino-3-(naphthalen-1-yl)propanoic acid", + "PQ_SYMBOL": "Trp_6Me", + "FULL_NAME": "6-Methyl-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(6-Me)", + "IUPAC": "(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 215.25199999999995, - "LOGP": 2.3143000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 8.2, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 218.25599999999997, + "LOGP": 1.4307200000000002, + "TPSA": 79.11, + "POPULARITY": 9.1, "PROTECTED": "TRUE", - "SMILES": "NC(c1(cccc2(ccccc12)))CC(=O)O", - "INCHIKEY": "BIOQBKBTOAMMDG-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(C)ccc12)))C(=O)O", + "INCHIKEY": "GDMRVYIFGPMUCG-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "piperidin-4-ylAc", - "FULL_NAME": "2-(piperidin-4-yl)acetic acid", - "IUPAC_CONDENSED": "piperidin-4-ylAc", - "IUPAC": "2-(piperidin-4-yl)acetic acid", + "PQ_SYMBOL": "Trp_6NO2", + "FULL_NAME": "6-nitro-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-NO2)", + "IUPAC": "(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "delta", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.46069999999999983, - "TPSA": 49.33, - "POPULARITY": 16.5, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 249.22599999999997, + "LOGP": 1.0305, + "TPSA": 122.25000000000001, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N1CCC(CC1)CC(=O)O", - "INCHIKEY": "YFNOTMRKVGZZNF-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(ccc12)[N+](=O)[O-])))C(=O)O", + "INCHIKEY": "AWLWPSSHYJQPCH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bPro_R", - "FULL_NAME": "(R)-pyrrolidine-3-carboxylic acid", - "IUPAC_CONDENSED": "bPro(R)", - "IUPAC": "(3R)-pyrrolidine-3-carboxylic acid", + "PQ_SYMBOL": "Trp_6NO2_Aza", + "FULL_NAME": "(S)-2-amino-3-(6-nitro-1H-indazol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(6-NO2,Aza)", + "IUPAC": "(2S)-2-amino-3-(6-nitro-1H-indazol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 115.13199999999999, - "LOGP": -0.31949999999999995, - "TPSA": 49.33, - "POPULARITY": 13.2, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 250.214, + "LOGP": 0.42549999999999955, + "TPSA": 135.14, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1C[C@@H](CC1)C(=O)O", - "INCHIKEY": "JAEIBKXSIXOLOL-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc2(n[nH]c1(cc(ccc12)[N+](=O)[O-])))C(=O)O", + "INCHIKEY": "VCSXNPSSWYNAGK-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bPro_S", - "FULL_NAME": "(S)-pyrrolidine-3-carboxylic acid", - "IUPAC_CONDENSED": "bPro(S)", - "IUPAC": "(3S)-pyrrolidine-3-carboxylic acid", + "PQ_SYMBOL": "Trp_6OAc", + "FULL_NAME": "6-acetoxy-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-O-Ac)", + "IUPAC": "(2S)-3-(6-(acetoxy)-1H-indol-3-yl)-2-aminopropanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 115.13199999999999, - "LOGP": -0.31949999999999995, - "TPSA": 49.33, - "POPULARITY": 12, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 262.26499999999993, + "LOGP": 1.0476, + "TPSA": 105.41000000000001, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N1C[C@H](CC1)C(=O)O", - "INCHIKEY": "JAEIBKXSIXOLOL-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(OC(=O)C)ccc12)))C(=O)O", + "INCHIKEY": "HKQBCKKHGKPLBB-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Pro_5RPh", - "FULL_NAME": "(2S,5R)-5-phenylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(5R-Ph)", - "IUPAC": "(2S,5R)-5-phenylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Trp_6OBn", + "FULL_NAME": "6-benzyloxy-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-OBn)", + "IUPAC": "(2S)-2-amino-3-(6-benzyloxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 191.23, - "LOGP": 1.5642999999999998, - "TPSA": 49.33, - "POPULARITY": 10.5, + "ANALOG": "Trp", + "MOL_WT": 310.35300000000007, + "LOGP": 2.7013000000000007, + "TPSA": 88.34000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC[C@@H]1c2(ccccc2))C(=O)O", - "INCHIKEY": "SMWADGDVGCZIGK-ZJUUUORDSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c3(cc(OCc1(ccccc1))ccc23)))C(=O)O", + "INCHIKEY": "CIIAXGODDHHBDG-INIZCTEOSA-N" }, { - "PQ_SYMBOL": "Abu_iPr", - "FULL_NAME": "(S)-2-amino-5-methylhex-4-enoic acid", - "IUPAC_CONDENSED": "Abu(iPr)", - "IUPAC": "(2S)-2-amino-5-methylhex-4-enoic acid", + "PQ_SYMBOL": "Trp_6OCF3", + "FULL_NAME": "6-(trifluoromethoxy)-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-OCF3)", + "IUPAC": "(2S)-2-amino-3-(6-((trifluoromethyl)oxy)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.7545999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 6.5, + "ANALOG": "Trp", + "MOL_WT": 288.22499999999997, + "LOGP": 2.0209, + "TPSA": 88.34000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC=C(C)C)C(=O)O", - "INCHIKEY": "XRARHOAIGIRUNR-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(OC(F)(F)F)ccc12)))C(=O)O", + "INCHIKEY": "BZUPKGCRYSLMAO-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "b-4-oxa-Ac6c", - "FULL_NAME": "2-(4-aminotetrahydro-2H-pyran-4-yl)acetic acid", - "IUPAC_CONDENSED": "b-4-oxa-Ac6c", - "IUPAC": "2-(4-amino-oxan-4-yl)acetic acid", + "PQ_SYMBOL": "Trp_6OH", + "FULL_NAME": "6-Hydroxy-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(6-OH)", + "IUPAC": "(2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ser", - "MOL_WT": 159.185, - "LOGP": -0.031000000000000638, - "TPSA": 72.55, - "POPULARITY": 8.4, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 220.22799999999998, + "LOGP": 0.8279000000000003, + "TPSA": 99.34000000000002, + "POPULARITY": 22.1, "PROTECTED": "TRUE", - "SMILES": "NC1(CCOCC1)CC(=O)O", - "INCHIKEY": "QRIAWCUEIMQLGG-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(cc(O)ccc12)))C(=O)O", + "INCHIKEY": "NXANGIZFHQQBCC-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "b-4-thia-Ac6c", - "FULL_NAME": "2-(4-aminotetrahydro-2H-thiopyran-4-yl)acetic acid", - "IUPAC_CONDENSED": "b-4-thia-Ac6c", - "IUPAC": "2-(4-amino-thian-4-yl)acetic acid", + "PQ_SYMBOL": "Trp_6OMe", + "FULL_NAME": "6-Methoxy-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(6-OMe)", + "IUPAC": "(2S)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Met", - "MOL_WT": 175.253, - "LOGP": 0.6856, - "TPSA": 63.32000000000001, - "POPULARITY": 8.1, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 234.25499999999997, + "LOGP": 1.1309, + "TPSA": 88.34000000000002, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "NC1(CCSCC1)CC(=O)O", - "INCHIKEY": "AGEPUGUICFKKBP-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(OC)ccc12)))C(=O)O", + "INCHIKEY": "ASMBUJRMSWTSLE-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "NCF3CH2-G", - "FULL_NAME": "(2,2,2-trifluoroethyl)glycine", - "IUPAC_CONDENSED": "CF3CH2-Gly", - "IUPAC": "2-((2,2,2-trifluoroethyl)amino)acetic acid", + "PQ_SYMBOL": "Trp_6Ph", + "FULL_NAME": "6-phenyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(6-Ph)", + "IUPAC": "(2S)-2-amino-3-(6-phenyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 157.091, - "LOGP": 0.22289999999999982, - "TPSA": 49.33, - "POPULARITY": 10.9, + "ANALOG": "Trp", + "MOL_WT": 280.327, + "LOGP": 2.789300000000001, + "TPSA": 79.11, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N(CC(F)(F)F)CC(=O)O", - "INCHIKEY": "ULINGFKOGLHDJP-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(cc(ccc12)c3(ccccc3))))C(=O)O", + "INCHIKEY": "RAAXSGSFRXZXSO-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "hPhe_3F", - "FULL_NAME": "(S)-2-amino-4-(3-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(3-F)", - "IUPAC": "(2S)-2-amino-4-(3-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "Trp_7Aza", + "FULL_NAME": "7-Aza-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(7-Aza)", + "IUPAC": "(2S)-2-amino-3-(2,9-diazabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.1702, - "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "MOL_WT": 205.21699999999998, + "LOGP": 0.5172999999999999, + "TPSA": 92.00000000000001, + "POPULARITY": 14.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cccc(F)c1))C(=O)O", - "INCHIKEY": "IBUPJVAZBFPWLJ-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ncccc12)))C(=O)O", + "INCHIKEY": "SNLOIIPRZGMRAB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "hPhe_2CF3", - "FULL_NAME": "(S)-2-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(2-CF3)", - "IUPAC": "(2S)-2-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "Trp_7Aza_Aza", + "FULL_NAME": "(S)-2-amino-3-(1H-pyrazolo[3,4-b]pyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(7-Aza,Aza)", + "IUPAC": "(2S)-2-amino-3-(2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 247.21599999999992, - "LOGP": 2.0499, - "TPSA": 63.32000000000001, - "POPULARITY": 3.4, + "MOL_WT": 206.205, + "LOGP": -0.08770000000000083, + "TPSA": 104.89, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccccc1C(F)(F)F))C(=O)O", - "INCHIKEY": "BCXGVVUDFMBXEM-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc2(n[nH]c1(ncccc12)))C(=O)O", + "INCHIKEY": "UMHZCXAVXBVPJL-LURJTMIESA-N" }, { - "PQ_SYMBOL": "4-aza-Ac6c_Me", - "FULL_NAME": "4-amino-1-methylpiperidine-4-carboxylic acid", - "IUPAC_CONDENSED": "4-aza-Ac6c(Me)", - "IUPAC": "4-amino-1-methylpiperidine-4-carboxylic acid", + "PQ_SYMBOL": "Trp_7Aza_Me", + "FULL_NAME": "(2S)-2-amino-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid", + "IUPAC_CONDENSED": "Trp(7-Aza,Me)", + "IUPAC": "(2S)-2-amino-3-(1-methylpyrrolo[2,3-b]pyridin-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 158.201, - "LOGP": -0.5059, - "TPSA": 66.56, - "POPULARITY": 12.7, + "ANALOG": "Phe", + "MOL_WT": 219.244, + "LOGP": 0.5276999999999998, + "TPSA": 81.14, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NC1(CCN(C)CC1)C(=O)O", - "INCHIKEY": "PRROBIIYGSUPNR-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cn(C)c2(ncccc12)))C(=O)O", + "INCHIKEY": "UBCBNBJIABCDCQ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3SPh245triFmethyl", - "FULL_NAME": "(S)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2,4,5-triF)methyl)", - "IUPAC": "(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid", + "PQ_SYMBOL": "Trp_7Br", + "FULL_NAME": "7-Bromo-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(7-Br)", + "IUPAC": "(2S)-2-amino-3-(7-bromo-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 233.18899999999996, - "LOGP": 1.4484000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 4.2, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 283.125, + "LOGP": 1.8848, + "TPSA": 79.11, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)c(F)cc1F))CC(=O)O", - "INCHIKEY": "KEFQQJVYCWLKPL-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(c(Br)cccc12)))C(=O)O", + "INCHIKEY": "VMMOOBBCGTVDGP-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_3OCF3", - "FULL_NAME": "(S)-2-amino-3-(3-(trifluoromethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OCF3)", - "IUPAC": "(2S)-2-amino-3-(3-((trifluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "Trp_7CF3", + "FULL_NAME": "7-(trifluoromethyl)-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-CF3)", + "IUPAC": "(2S)-2-amino-3-(7-(trifluoromethyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 249.18799999999993, - "LOGP": 1.5396, - "TPSA": 72.55, + "ANALOG": "Trp", + "MOL_WT": 272.22599999999994, + "LOGP": 2.1411000000000002, + "TPSA": 79.11, "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OC(F)(F)F)c1))C(=O)O", - "INCHIKEY": "NIONQVYUGGCUHI-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(cccc12)C(F)(F)F)))C(=O)O", + "INCHIKEY": "XEWNAIZKFBMBSZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2OCF3", - "FULL_NAME": "(S)-2-amino-3-(2-(trifluoromethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OCF3)", - "IUPAC": "(2S)-2-amino-3-(2-((trifluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "Trp_7CN", + "FULL_NAME": "7-cyano-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-CN)", + "IUPAC": "(2S)-2-amino-3-(7-(nitrilomethyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 249.18799999999993, - "LOGP": 1.5396000000000003, - "TPSA": 72.55, - "POPULARITY": 3.5, + "ANALOG": "Trp", + "MOL_WT": 229.23899999999998, + "LOGP": 0.9939800000000003, + "TPSA": 102.89999999999999, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1OC(F)(F)F))C(=O)O", - "INCHIKEY": "ILPKLBNKYRAICX-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(C#N)cccc12)))C(=O)O", + "INCHIKEY": "FJGPUTWOJHMELC-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "2R-amino-cyclohexane-1S-CO2H", - "FULL_NAME": "(1S,2R)-2-aminocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "2R-amino-cyclohexane-1S-CO2H", - "IUPAC": "(1S,2R)-2-aminocyclohexanecarboxylic acid", + "PQ_SYMBOL": "Trp_7CO2H", + "FULL_NAME": "7-carboxy-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-CO2H)", + "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-1H-indole-7-carboxylic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 13.9, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 248.23799999999997, + "LOGP": 0.8205000000000002, + "TPSA": 116.41000000000001, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1[C@H](CCCC1)C(=O)O", - "INCHIKEY": "USQHEVWOPJDAAX-NTSWFWBYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(cccc12)C(=O)O)))C(=O)O", + "INCHIKEY": "NISNMIYUAJBMNG-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_2OMe", - "FULL_NAME": "(R)-2-amino-3-(2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2-OMe)", - "IUPAC": "(2R)-2-amino-3-(2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Trp_7CO2Me", + "FULL_NAME": "7-(methylcarboxy)-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-CO2Me)", + "IUPAC": "(2S)-2-amino-3-(7-((methoxy)carbonyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 195.21799999999996, - "LOGP": 0.6496, - "TPSA": 72.55, - "POPULARITY": 6.4, + "ANALOG": "Trp", + "MOL_WT": 262.26499999999993, + "LOGP": 0.9089, + "TPSA": 105.41000000000001, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1OC))C(=O)O", - "INCHIKEY": "SEUPQWHWULSGJC-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(cccc12)C(=O)OC)))C(=O)O", + "INCHIKEY": "WYFAEEQTCCDXRZ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Pro_5RPh", - "FULL_NAME": "(2R,5R)-5-phenylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(5R-Ph)", - "IUPAC": "(2R,5R)-5-phenylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Trp_7CONH2", + "FULL_NAME": "7-carbamoyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-CONH2)", + "IUPAC": "(2S)-2-amino-3-(7-carbamoyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 191.23, - "LOGP": 1.5642999999999998, - "TPSA": 49.33, - "POPULARITY": 8.4, + "ANALOG": "Trp", + "MOL_WT": 247.25399999999996, + "LOGP": 0.2211999999999999, + "TPSA": 122.2, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CC[C@@H]1c2(ccccc2))C(=O)O", - "INCHIKEY": "SMWADGDVGCZIGK-NXEZZACHSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(cccc12)C(=O)N)))C(=O)O", + "INCHIKEY": "YFFIQMHZGCTADZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Gla", - "FULL_NAME": "(R)-3-aminopropane-1,1,3-tricarboxylic acid", - "IUPAC_CONDENSED": "D-Gla", - "IUPAC": "(2R)-2-amino-4-carboxypentanedioic acid", + "PQ_SYMBOL": "Trp_7Cl", + "FULL_NAME": "7-Chloro-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(7-Cl)", + "IUPAC": "(2S)-2-amino-3-(7-chloro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 191.13899999999998, - "LOGP": -1.4261999999999997, - "TPSA": 137.92000000000002, - "POPULARITY": 5.5, + "ANALOG": "Trp", + "MOL_WT": 238.674, + "LOGP": 1.7757, + "TPSA": 79.11, + "POPULARITY": 14.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(C(=O)O)C(=O)O)C(=O)O", - "INCHIKEY": "UHBYWPGGCSDKFX-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(c(Cl)cccc12)))C(=O)O", + "INCHIKEY": "DMQFGLHRDFQKNR-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "2S-amino-cyclohexane-1S-CO2H", - "FULL_NAME": "(1S,2S)-2-aminocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "2S-amino-cyclohexane-1S-CO2H", - "IUPAC": "(1S,2S)-2-aminocyclohexanecarboxylic acid", + "PQ_SYMBOL": "Trp_7Cl_Me", + "FULL_NAME": "7-Chloro-1-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-Cl,Me)", + "IUPAC": "(2S)-2-amino-3-(7-chloro-1-methylindol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 11.2, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 252.701, + "LOGP": 1.7861, + "TPSA": 68.25, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1[C@H](CCCC1)C(=O)O", - "INCHIKEY": "USQHEVWOPJDAAX-WDSKDSINSA-N" + "SMILES": "N[C@@H](Cc1(cn(C)c2(c(Cl)cccc12)))C(=O)O", + "INCHIKEY": "XCIMVAMRLXNZLU-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "2S-amino-cyclohexane-1R-CO2H", - "FULL_NAME": "(1R,2S)-2-aminocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "2S-amino-cyclohexane-1R-CO2H", - "IUPAC": "(1R,2S)-2-aminocyclohexanecarboxylic acid", + "PQ_SYMBOL": "Trp_7Et", + "FULL_NAME": "7-ethyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-Et)", + "IUPAC": "(2S)-2-amino-3-(7-ethyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 9.1, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 232.28299999999996, + "LOGP": 1.6847, + "TPSA": 79.11, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1[C@@H](CCCC1)C(=O)O", - "INCHIKEY": "USQHEVWOPJDAAX-RITPCOANSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(cccc12)CC)))C(=O)O", + "INCHIKEY": "GFVHUCVDPAVUDY-NSHDSACASA-N" }, { - "PQ_SYMBOL": "D-aMeAbu_vinyl", - "FULL_NAME": "(R)-2-amino-2-methylhex-5-enoic acid", - "IUPAC_CONDENSED": "D-aMeAbu(vinyl)", - "IUPAC": "(2R)-2-amino-2-methylhex-5-enoic acid", + "PQ_SYMBOL": "Trp_7F", + "FULL_NAME": "7-Fluoro-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(7-F)", + "IUPAC": "(2S)-2-amino-3-(7-fluoro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.7545999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 7.4, + "ANALOG": "Trp", + "MOL_WT": 222.219, + "LOGP": 1.2614000000000003, + "TPSA": 79.11, + "POPULARITY": 9.5, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCC=C)C(=O)O", - "INCHIKEY": "OQVMALDNOMXRAP-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(c(F)cccc12)))C(=O)O", + "INCHIKEY": "ADMHYWIKJSPIGJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phg_3Cl", - "FULL_NAME": "(2R)-2-amino-2-(3-chlorophenyl)acetic acid", - "IUPAC_CONDENSED": "D-Phg(3-Cl)", - "IUPAC": "(2R)-2-amino-2-(3-chlorophenyl)acetic acid", + "PQ_SYMBOL": "Trp_7For", + "FULL_NAME": "7-formyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-For)", + "IUPAC": "(2S)-2-amino-3-(7-(formyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 185.60999999999999, - "LOGP": 1.4244, - "TPSA": 63.32000000000001, - "POPULARITY": 6.7, + "ANALOG": "Trp", + "MOL_WT": 232.23899999999998, + "LOGP": 0.9348000000000001, + "TPSA": 96.18, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(Cl)c1))C(=O)O", - "INCHIKEY": "MGOUENCSVMAGSE-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(C=O)cccc12)))C(=O)O", + "INCHIKEY": "QFBNMGILPZCHDQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Gly_Me_cPr", - "FULL_NAME": "(S)-2-amino-2-cyclopropylpropanoic acid", - "IUPAC_CONDENSED": "Gly(Me,cPr)", - "IUPAC": "(2S)-2-amino-2-cyclopropylpropanoic acid", + "PQ_SYMBOL": "Trp_7I", + "FULL_NAME": "7-iodo-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-I)", + "IUPAC": "(2S)-2-amino-3-(7-iodo-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 9.4, + "ANALOG": "Trp", + "MOL_WT": 330.12500000000006, + "LOGP": 1.7269, + "TPSA": 79.11, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(C1(CC1))C(=O)O", - "INCHIKEY": "VRFYYCFVOBCXDL-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(I)cccc12)))C(=O)O", + "INCHIKEY": "VOMLUUOHUWEUIZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_4Et", - "FULL_NAME": "(S)-2-amino-3-(4-ethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Et)", - "IUPAC": "(2S)-2-amino-3-(4-ethylphenyl)propanoic acid", + "PQ_SYMBOL": "Trp_7Me", + "FULL_NAME": "7-methyl-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(7-Me)", + "IUPAC": "(2S)-2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.2034000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 7.8, + "ANALOG": "Trp", + "MOL_WT": 218.256, + "LOGP": 1.4307200000000002, + "TPSA": 79.11, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CC))C(=O)O", - "INCHIKEY": "AWKDBHFQJATNBQ-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(c(C)cccc12)))C(=O)O", + "INCHIKEY": "KBOZNJNHBBROHM-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bLeu", - "FULL_NAME": "3-amino-4-methylpentanoic acid", - "IUPAC_CONDENSED": "bLeu", - "IUPAC": "3-amino-4-methylpentanoic acid", + "PQ_SYMBOL": "Trp_7NO2", + "FULL_NAME": "7-nitro-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-NO2)", + "IUPAC": "(2S)-2-amino-3-(7-nitro-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.44439999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 15.1, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 249.22599999999997, + "LOGP": 1.0305, + "TPSA": 122.25000000000001, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "NC(C(C)C)CC(=O)O", - "INCHIKEY": "GLUJNGJDHCTUJY-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(cccc12)[N+](=O)[O-])))C(=O)O", + "INCHIKEY": "BAAGPHWSKFTJTK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_2F_5Br", - "FULL_NAME": "(S)-2-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,5-Br)", - "IUPAC": "(2S)-2-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Trp_7OBn", + "FULL_NAME": "7-benzyloxy-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-OBn)", + "IUPAC": "(2S)-2-amino-3-(7-benzyloxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 262.078, - "LOGP": 1.5426000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3, + "ANALOG": "Trp", + "MOL_WT": 310.35300000000007, + "LOGP": 2.7013000000000007, + "TPSA": 88.34000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Br)ccc1F))C(=O)O", - "INCHIKEY": "BYTRLZMUWHKJRH-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c3(c(OCc1(ccccc1))cccc23)))C(=O)O", + "INCHIKEY": "MWHVBFNZTDNYRK-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Phe_23diF", - "FULL_NAME": "(S)-2-amino-3-(2,3-difluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,3-diF)", - "IUPAC": "(2S)-2-amino-3-(2,3-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "Trp_7OCF3", + "FULL_NAME": "7-(trifluoromethoxy)-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-OCF3)", + "IUPAC": "(2S)-2-amino-3-(7-((trifluoromethyl)oxy)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, - "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "ANALOG": "Trp", + "MOL_WT": 288.22499999999997, + "LOGP": 2.0209, + "TPSA": 88.34000000000002, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(F)c1F))C(=O)O", - "INCHIKEY": "KSUXKFDPNKLPHX-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(OC(F)(F)F)cccc12)))C(=O)O", + "INCHIKEY": "NDVXOLDUGZQBRX-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Gly_tetrahydropyran4yl", - "FULL_NAME": "(S)-2-amino-2-(tetrahydro-2H-pyran-4-yl)acetic acid", - "IUPAC_CONDENSED": "Gly(tetrahydropyran-4-yl)", - "IUPAC": "(2S)-2-amino-2-(oxan-4-yl)acetic acid", + "PQ_SYMBOL": "Trp_7OH", + "FULL_NAME": "7-hydroxy-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(7-OH)", + "IUPAC": "(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 159.185, - "LOGP": -0.17510000000000053, - "TPSA": 72.55, - "POPULARITY": 6.7, + "ANALOG": "Trp", + "MOL_WT": 220.22799999999998, + "LOGP": 0.8279000000000003, + "TPSA": 99.34000000000002, + "POPULARITY": 19.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C1(CCOCC1))C(=O)O", - "INCHIKEY": "XLZJPHKIECMDPG-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc2(c[nH]c1(c(O)cccc12)))C(=O)O", + "INCHIKEY": "VQSRKJZICBNQJG-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "hPhe_2OMe", - "FULL_NAME": "(S)-2-amino-4-(2-methoxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(2-OMe)", - "IUPAC": "(2S)-2-amino-4-(2-methoxyphenyl)butanoic acid", + "PQ_SYMBOL": "Trp_7OMe", + "FULL_NAME": "7-methoxy-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-OMe)", + "IUPAC": "(2S)-2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 234.255, + "LOGP": 1.1309, + "TPSA": 88.34000000000002, + "POPULARITY": 5.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(OC)cccc12)))C(=O)O", + "INCHIKEY": "MUZROTSTMQSBFK-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "Trp_7OMe_Aza", + "FULL_NAME": "(S)-2-amino-3-(7-methoxy-1H-indazol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(7-OMe,Aza)", + "IUPAC": "(2S)-2-amino-3-(7-methoxy-1H-indazol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 209.24499999999995, - "LOGP": 1.0396999999999998, - "TPSA": 72.55, - "POPULARITY": 5.6, + "MOL_WT": 235.243, + "LOGP": 0.5258999999999998, + "TPSA": 101.23, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccccc1OC))C(=O)O", - "INCHIKEY": "XHMOJLCCRFYKKC-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc2(n[nH]c1(c(OC)cccc12)))C(=O)O", + "INCHIKEY": "LTVHIQCFBUQJDH-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "morpholine-2-CO2H", - "FULL_NAME": "morpholine-2-carboxylic acid", - "IUPAC_CONDENSED": "morpholine-2-CO2H", - "IUPAC": "morpholine-2-carboxylic acid", + "PQ_SYMBOL": "Trp_7Ph", + "FULL_NAME": "7-phenyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-Ph)", + "IUPAC": "(2S)-2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 131.131, - "LOGP": -0.9406000000000001, - "TPSA": 58.56, - "POPULARITY": 11, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 280.327, + "LOGP": 2.789300000000001, + "TPSA": 79.11, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N1CC(OCC1)C(=O)O", - "INCHIKEY": "FYCRNRZIEVLZDO-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(cccc12)c3(ccccc3))))C(=O)O", + "INCHIKEY": "SFMXERXHLMKNPQ-HNNXBMFYSA-N" + }, + { + "PQ_SYMBOL": "Trp_7ethynyl", + "FULL_NAME": "7-ethynyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(7-ethynyl)", + "IUPAC": "(2S)-2-amino-3-(7-(ethynyl)-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 228.251, + "LOGP": 1.1036000000000004, + "TPSA": 79.11, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(c[nH]c2(c(C#C)cccc12)))C(=O)O", + "INCHIKEY": "CCTSBGGERAGBGJ-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "Trp_EtO2H", + "FULL_NAME": "(2S)-2-amino-3-[1-(carboxymethyl)indol-3-yl]propanoic acid", + "IUPAC_CONDENSED": "Trp(EtO2H)", + "IUPAC": "(2S)-2-amino-3-(1-(2-hydroxy-2-oxoethyl)-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 262.265, + "LOGP": 0.6802999999999993, + "TPSA": 105.55, + "POPULARITY": 11.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cn(CC(=O)O)c2(ccccc12)))C(=O)O", + "INCHIKEY": "NUIINCMATQEUSS-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "Trp_For", + "FULL_NAME": "1-Formyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(For)", + "IUPAC": "(2S)-2-amino-3-(1-(formyl)-1H-indol-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 232.239, + "LOGP": 0.6340000000000001, + "TPSA": 85.32000000000001, + "POPULARITY": 9.6, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](Cc1(cn(C=O)c2(ccccc12)))C(=O)O", + "INCHIKEY": "KRUDZOGZZBVSHD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Pro_3RPh", - "FULL_NAME": "(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(3R-Ph)", - "IUPAC": "(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Trp_Me", + "FULL_NAME": "1-Methyl-L-Tryptophan", + "IUPAC_CONDENSED": "Trp(Me)", + "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 191.23, - "LOGP": 1.2167, - "TPSA": 49.33, - "POPULARITY": 8.7, + "ANALOG": "Trp", + "MOL_WT": 218.256, + "LOGP": 1.1327000000000003, + "TPSA": 68.25, + "POPULARITY": 22.4, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H]([C@H](CC1)c2(ccccc2))C(=O)O", - "INCHIKEY": "VDEMEKSASUGYHM-ZJUUUORDSA-N" + "SMILES": "N[C@@H](Cc1(cn(C)c2(ccccc12)))C(=O)O", + "INCHIKEY": "ZADWXFSZEAPBJS-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-hPhe_3Cl", - "FULL_NAME": "(R)-2-amino-4-(3-chlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(3-Cl)", - "IUPAC": "(2R)-2-amino-4-(3-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "Trp_Me_Aza", + "FULL_NAME": "(S)-2-amino-3-(2-methyl-2H-indazol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(Me,Aza)", + "IUPAC": "(2S)-2-amino-3-(8-methyl-7,8-diazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-9-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6844999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 6, + "MOL_WT": 219.24399999999997, + "LOGP": 0.5276999999999998, + "TPSA": 81.14, + "POPULARITY": 2.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cccc(Cl)c1))C(=O)O", - "INCHIKEY": "XHVNXVGEFJHTMY-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc2(c1(ccccc1nn2C)))C(=O)O", + "INCHIKEY": "IRNJNDFDUGJAFV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-bAla_3SMe", - "FULL_NAME": "(S)-3-(methylamino)butanoic acid", - "IUPAC_CONDENSED": "Me-bAla(3S-Me)", - "IUPAC": "(3S)-3-(methylamino)butanoic acid", + "PQ_SYMBOL": "Trp_OMe", + "FULL_NAME": "(2S)-2-amino-3-(1-methoxyindol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(OMe)", + "IUPAC": "(2S)-2-amino-3-(1-methoxy-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.06899999999999967, - "TPSA": 49.33, - "POPULARITY": 16.4, - "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](C)CC(=O)O", - "INCHIKEY": "VWQSQYOPIHNGBY-BYPYZUCNSA-N" + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 234.255, + "LOGP": 0.6540999999999995, + "TPSA": 77.48, + "POPULARITY": 12.8, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](Cc1(cn(OC)c2(ccccc12)))C(=O)O", + "INCHIKEY": "ZZKJLERBXNLMTR-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Pro_5RMe", - "FULL_NAME": "(2S,5R)-5-methylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(5R-Me)", - "IUPAC": "(2S,5R)-5-methylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Trp_Ph", + "FULL_NAME": "(2S)-2-amino-3-(1-phenylindol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "Trp(Ph)", + "IUPAC": "(2S)-2-amino-3-(1-phenylindol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 129.159, - "LOGP": 0.21149999999999974, - "TPSA": 49.33, - "POPULARITY": 10.3, + "ANALOG": "Trp", + "MOL_WT": 280.327, + "LOGP": 2.5849, + "TPSA": 68.25, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC[C@H]1C)C(=O)O", - "INCHIKEY": "YNSYWEFVEIFJPZ-UHNVWZDZSA-N" + "SMILES": "N[C@@H](Cc2(cn(c1(ccccc1))c3(ccccc23)))C(=O)O", + "INCHIKEY": "DXCUKLGEYWJKDM-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Nle_octyl", - "FULL_NAME": "(S)-2-aminotetradecanoic acid", - "IUPAC_CONDENSED": "Nle(octyl)", - "IUPAC": "(2S)-2-aminotetradecanoic acid", + "PQ_SYMBOL": "Trp_SO2Ph", + "FULL_NAME": "1-(phenylsulfonyl)-L-tryptophan", + "IUPAC_CONDENSED": "Trp(SO2Ph)", + "IUPAC": "(2S)-2-amino-3-(1-(phenylsulfonyl)-1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 243.39099999999996, - "LOGP": 3.7093000000000025, - "TPSA": 63.32000000000001, - "POPULARITY": 8.3, + "ANALOG": "Trp", + "MOL_WT": 344.39200000000005, + "LOGP": 1.8327000000000002, + "TPSA": 102.39, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCCCCCCCC)C(=O)O", - "INCHIKEY": "BVXKPGXJOLWHFI-ZDUSSCGKSA-N" + "SMILES": "N[C@@H](Cc2(cn(c1(ccccc12))S(=O)(=O)c3(ccccc3)))C(=O)O", + "INCHIKEY": "STFVRFHXBORWAD-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "D-Phe_4Ac", - "FULL_NAME": "(R)-3-(4-acetylphenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "D-Phe(4-Ac)", - "IUPAC": "(2R)-3-(4-(acetyl)phenyl)-2-aminopropanoic acid", + "PQ_SYMBOL": "Trp_bRMe", + "FULL_NAME": "(betaR)-beta-Methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bR-Me)", + "IUPAC": "(2S,3R)-2-amino-3-(1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 207.22899999999996, - "LOGP": 0.8435999999999999, - "TPSA": 80.39, - "POPULARITY": 8.2, + "ANALOG": "Trp", + "MOL_WT": 218.256, + "LOGP": 1.6833, + "TPSA": 79.11, + "POPULARITY": 10.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)C(=O)C))C(=O)O", - "INCHIKEY": "ZXSBHXZKWRIEIA-SNVBAGLBSA-N" + "SMILES": "N[C@@H]([C@H](C)c1(c[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "CZSQAYAIWDEOSA-HQJQHLMTSA-N" }, { - "PQ_SYMBOL": "NMe-3-oxa-Ac4c", - "FULL_NAME": "3-(methylamino)oxetane-3-carboxylic acid", - "IUPAC_CONDENSED": "Me-3-oxa-Ac4c", - "IUPAC": "3-(methylamino)-1-oxacyclobutane-3-carboxylic acid", + "PQ_SYMBOL": "Trp_bSEt_7Me", + "FULL_NAME": "(βS)-β-ethyl-7-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Et,7-Me)", + "IUPAC": "(2S,3S)-2-amino-3-(7-methyl-1H-indol-3-yl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 131.131, - "LOGP": -0.9406000000000001, - "TPSA": 58.56, - "POPULARITY": 7, + "ANALOG": "Trp", + "MOL_WT": 246.31, + "LOGP": 2.38182, + "TPSA": 79.11, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N(C)C1(COC1)C(=O)O", - "INCHIKEY": "UFXHHNPUXSLYAC-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@@H](CC)c1(c[nH]c2(c(C)cccc12)))C(=O)O", + "INCHIKEY": "MAHJHLGJBOSOGZ-CABZTGNLSA-N" }, { - "PQ_SYMBOL": "D-hPhe_3Me", - "FULL_NAME": "(R)-2-amino-4-(m-tolyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(3-Me)", - "IUPAC": "(2R)-2-amino-4-(3-methylphenyl)butanoic acid", + "PQ_SYMBOL": "Trp_bSMe", + "FULL_NAME": "(betaS)-beta-Methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Me)", + "IUPAC": "(2S,3S)-2-amino-3-(1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.3395199999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "ANALOG": "Trp", + "MOL_WT": 218.256, + "LOGP": 1.6833, + "TPSA": 79.11, + "POPULARITY": 11.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cccc(C)c1))C(=O)O", - "INCHIKEY": "HEJMMMOBDAVUBT-SNVBAGLBSA-N" + "SMILES": "N[C@@H]([C@@H](C)c1(c[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "CZSQAYAIWDEOSA-CPCISQLKSA-N" }, { - "PQ_SYMBOL": "hPhe_3Me", - "FULL_NAME": "(S)-2-amino-4-(m-tolyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(3-Me)", - "IUPAC": "(2S)-2-amino-4-(3-methylphenyl)butanoic acid", + "PQ_SYMBOL": "Trp_bSMe_2Me", + "FULL_NAME": "(βS)-2-methyl-β-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Me,2-Me)", + "IUPAC": "(2S,3S)-2-amino-3-(2-methyl-1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.3395199999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 8.4, + "ANALOG": "Trp", + "MOL_WT": 232.28300000000002, + "LOGP": 1.99172, + "TPSA": 79.11, + "POPULARITY": 4.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cccc(C)c1))C(=O)O", - "INCHIKEY": "HEJMMMOBDAVUBT-JTQLQIEISA-N" + "SMILES": "N[C@@H]([C@@H](C)c1(c(C)[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "GKRLFVVFASLPJN-MADCSZMMSA-N" }, { - "PQ_SYMBOL": "bAla_2naphth1yl", - "FULL_NAME": "3-amino-2-(naphthalen-1-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2-naphth-1-yl)", - "IUPAC": "3-amino-2-(naphthalen-1-yl)propanoic acid", + "PQ_SYMBOL": "Trp_bSMe_4F", + "FULL_NAME": "(βS)-4-fluoro-β-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Me,4-F)", + "IUPAC": "(2S,3S)-2-amino-3-(4-fluoro-1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 215.25199999999998, - "LOGP": 1.9667000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 6.7, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 236.24599999999998, + "LOGP": 1.8224, + "TPSA": 79.11, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "NCC(c2(cccc1(ccccc12)))C(=O)O", - "INCHIKEY": "ZWJNCOMXRFGWCT-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@@H](C)c1(c[nH]c2(cccc(F)c12)))C(=O)O", + "INCHIKEY": "WFNFUGNMEQZKPK-KGFZYKRKSA-N" }, { - "PQ_SYMBOL": "bAla_2naphth2yl", - "FULL_NAME": "3-amino-2-(naphthalen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2-naphth-2-yl)", - "IUPAC": "3-amino-2-(naphthalen-2-yl)propanoic acid", + "PQ_SYMBOL": "Trp_bSMe_4Me", + "FULL_NAME": "(βS)-4-methyl-β-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Me,4-Me)", + "IUPAC": "(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 215.25199999999998, - "LOGP": 1.9667000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 5.4, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 232.283, + "LOGP": 1.9917200000000002, + "TPSA": 79.11, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "NCC(c2(ccc1(ccccc1c2)))C(=O)O", - "INCHIKEY": "XEFMMAOXYIOPSX-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@@H](C)c1(c[nH]c2(cccc(C)c12)))C(=O)O", + "INCHIKEY": "XTYJTNUNKCGCMV-UFBFGSQYSA-N" }, { - "PQ_SYMBOL": "hPhe_2F", - "FULL_NAME": "(S)-2-amino-4-(2-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(2-F)", - "IUPAC": "(2S)-2-amino-4-(2-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "Trp_bSMe_5F", + "FULL_NAME": "(βS)-5-fluoro-β-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Me,5-F)", + "IUPAC": "(2S,3S)-2-amino-3-(5-fluoro-1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999995, - "LOGP": 1.1702, - "TPSA": 63.32000000000001, - "POPULARITY": 6.5, + "ANALOG": "Trp", + "MOL_WT": 236.24599999999998, + "LOGP": 1.8224, + "TPSA": 79.11, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccccc1F))C(=O)O", - "INCHIKEY": "HKDDGWLHCOPIQU-VIFPVBQESA-N" + "SMILES": "N[C@@H]([C@@H](C)c1(c[nH]c2(ccc(F)cc12)))C(=O)O", + "INCHIKEY": "NGJNWLBZEFBZCD-KGFZYKRKSA-N" }, { - "PQ_SYMBOL": "NMe-5-Ava", - "FULL_NAME": "5-(methylamino)pentanoic acid", - "IUPAC_CONDENSED": "Me-5-Ava", - "IUPAC": "5-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Trp_bSMe_5Me", + "FULL_NAME": "(βS)-5-methyl-β-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Me,5-Me)", + "IUPAC": "(2S,3S)-2-amino-3-(5-methyl-1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "delta", - "ANALOG": "Gly", - "MOL_WT": 131.175, - "LOGP": 0.46069999999999983, - "TPSA": 49.33, - "POPULARITY": 17.9, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 232.283, + "LOGP": 1.99172, + "TPSA": 79.11, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N(C)CCCCC(=O)O", - "INCHIKEY": "CMVZMERLBCRJAH-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@@H](C)c1(c[nH]c2(ccc(C)cc12)))C(=O)O", + "INCHIKEY": "ADGLNGVOOZCDGL-UFBFGSQYSA-N" }, { - "PQ_SYMBOL": "NMe-4-oxa-Ac6c", - "FULL_NAME": "4-(methylamino)tetrahydro-2H-pyran-4-carboxylic acid", - "IUPAC_CONDENSED": "Me-4-oxa-Ac6c", - "IUPAC": "4-(methylamino)oxane-4-carboxylic acid", + "PQ_SYMBOL": "Trp_bSMe_6F", + "FULL_NAME": "(βS)-6-fluoro-β-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Me,6-F)", + "IUPAC": "(2S,3S)-2-amino-3-(6-fluoro-1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 159.185, - "LOGP": -0.16040000000000038, - "TPSA": 58.56, - "POPULARITY": 6.8, + "ANALOG": "Trp", + "MOL_WT": 236.24599999999998, + "LOGP": 1.8224, + "TPSA": 79.11, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(C)C1(CCOCC1)C(=O)O", - "INCHIKEY": "XQSFETBRMIRLGH-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@@H](C)c1(c[nH]c2(cc(F)ccc12)))C(=O)O", + "INCHIKEY": "DLSACMUILSSVLU-KGFZYKRKSA-N" }, { - "PQ_SYMBOL": "Npyrid4ylmethyl-G", - "FULL_NAME": "(pyridin-4-ylmethyl)glycine", - "IUPAC_CONDENSED": "pyrid-4-ylmethyl-Gly", - "IUPAC": "2-(((pyridin-4-yl)methyl)amino)acetic acid", + "PQ_SYMBOL": "Trp_bSMe_6Me", + "FULL_NAME": "(βS)-6-methyl-β-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Me,6-Me)", + "IUPAC": "(2S,3S)-2-amino-3-(6-methyl-1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 166.17999999999998, - "LOGP": 0.25579999999999975, - "TPSA": 62.22, - "POPULARITY": 9.7, + "ANALOG": "Trp", + "MOL_WT": 232.283, + "LOGP": 1.99172, + "TPSA": 79.11, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccncc1))CC(=O)O", - "INCHIKEY": "VGXJOVFCVXOPPA-UHFFFAOYSA-N" + "SMILES": "N[C@@H]([C@@H](C)c1(c[nH]c2(cc(C)ccc12)))C(=O)O", + "INCHIKEY": "HTGTZPXLJOCMHH-UFBFGSQYSA-N" }, { - "PQ_SYMBOL": "Phe_3Oprop2ynyl", - "FULL_NAME": "(S)-2-amino-3-(3-(prop-2-yn-1-yloxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Oprop-2-ynyl)", - "IUPAC": "(2S)-2-amino-3-(3-((prop-2-yn-1-yl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "Trp_bSMe_7Me", + "FULL_NAME": "(βS)-7-methyl-β-methyl-L-tryptophan", + "IUPAC_CONDENSED": "Trp(bS-Me,7-Me)", + "IUPAC": "(2S,3S)-2-amino-3-(7-methyl-1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 219.23999999999995, - "LOGP": 0.653, + "ANALOG": "Trp", + "MOL_WT": 232.283, + "LOGP": 1.99172, + "TPSA": 79.11, + "POPULARITY": 3.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H]([C@@H](C)c1(c[nH]c2(c(C)cccc12)))C(=O)O", + "INCHIKEY": "HCWZUDJZIXBPII-KWQFWETISA-N" + }, + { + "PQ_SYMBOL": "Tyr-OBn", + "FULL_NAME": "Tyrosine benzyl ester", + "IUPAC_CONDENSED": "Tyr-OBn", + "IUPAC": "benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 271.316, + "LOGP": 2.0054, "TPSA": 72.55, - "POPULARITY": 2.7, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OCC#C)c1))C(=O)O", - "INCHIKEY": "BENMLSOQBDOBJH-NSHDSACASA-N" + "SMILES": "N[C@@H](Cc2(ccc(O)cc2))C(=O)OCc1ccccc1", + "INCHIKEY": "BVCTWRNVKLXEQC-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "bAla_3RcBu", - "FULL_NAME": "(S)-3-amino-3-cyclobutylpropanoic acid", - "IUPAC_CONDENSED": "bAla(3R-cBu)", - "IUPAC": "(3S)-3-amino-3-cyclobutylpropanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", + "PQ_SYMBOL": "Tyr-OMe", + "FULL_NAME": "Tyrosine methyl ester", + "IUPAC_CONDENSED": "Tyr-OMe", + "IUPAC": "methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 3.7, + "MOL_WT": 195.21800000000002, + "LOGP": 0.43499999999999944, + "TPSA": 72.55000000000001, + "POPULARITY": 16.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C1(CCC1))CC(=O)O", - "INCHIKEY": "BKTGHCWCUCSXIV-LURJTMIESA-N" + "SMILES": "N[C@H](C(=O)OC)Cc1ccc(cc1)O", + "INCHIKEY": "MWZPENIJLUWBSY-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3RcPr", - "FULL_NAME": "(S)-3-amino-3-cyclopropylpropanoic acid", - "IUPAC_CONDENSED": "bAla(3R-cPr)", - "IUPAC": "(3S)-3-amino-3-cyclopropylpropanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", + "PQ_SYMBOL": "Tyr-al", + "FULL_NAME": "TYROSINAL", + "IUPAC_CONDENSED": "Tyr-al", + "IUPAC": "(2S)-2-amino-3-(4-hydroxyphenyl)propanal", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, + "MOL_WT": 165.192, + "LOGP": 0.4608999999999996, "TPSA": 63.32000000000001, - "POPULARITY": 7.4, + "POPULARITY": 18.7, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C=O)Cc1ccc(cc1)O", + "INCHIKEY": "DXGAIOIQACHYRK-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Tyr-ol", + "FULL_NAME": "4-[(2S)-2-amino-3-hydroxypropyl]phenol", + "IUPAC_CONDENSED": "Tyr-ol", + "IUPAC": "4-((2S)-2-amino-3-hydroxypropyl)benzen-1-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 167.208, + "LOGP": 0.2542999999999999, + "TPSA": 66.48, + "POPULARITY": 21.8, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](CO)Cc1ccc(cc1)O", + "INCHIKEY": "DBLDQZASZZMNSL-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "Tyr3-OH-OMe", + "FULL_NAME": "methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate", + "IUPAC_CONDENSED": "Tyr(3-OH)-OMe", + "IUPAC": "methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 211.217, + "LOGP": 0.1405999999999995, + "TPSA": 92.78000000000002, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C1(CC1))CC(=O)O", - "INCHIKEY": "IHWFMMMLMIDKCB-YFKPBYRVSA-N" + "SMILES": "N[C@H](C(=O)OC)Cc1ccc(c(O)c1)O", + "INCHIKEY": "XBBDACCLCFWBSI-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Abu_cPr", - "FULL_NAME": "(S)-2-amino-4-cyclopropylbutanoic acid", - "IUPAC_CONDENSED": "Abu(cPr)", - "IUPAC": "(2S)-2-amino-4-cyclopropylbutanoic acid", + "PQ_SYMBOL": "Tyr_23_56tetraF", + "FULL_NAME": "(2S)-2-amino-3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(2,3,5,6-tetraF)", + "IUPAC": "(2S)-2-amino-3-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 7.1, + "ANALOG": "Tyr", + "MOL_WT": 253.15099999999998, + "LOGP": 0.903, + "TPSA": 83.55, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC1(CC1))C(=O)O", - "INCHIKEY": "XQBROTNHOLWMJR-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(c(F)c(F)c(O)c(F)c1F))C(=O)O", + "INCHIKEY": "KFUSMUNGVKVABM-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "4-aza-Ac6c_Bn_2Me", - "FULL_NAME": "4-amino-1-(2-methylbenzyl)piperidine-4-carboxylic acid", - "IUPAC_CONDENSED": "4-aza-Ac6c(Bn(2-Me))", - "IUPAC": "4-amino-1-((2-methylphenyl)methyl)piperidine-4-carboxylic acid", + "PQ_SYMBOL": "Tyr_23diCl", + "FULL_NAME": "2,3-dichloro-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(2,3-diCl)", + "IUPAC": "(2S)-2-amino-3-(2,3-dichloro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 248.32600000000002, - "LOGP": 1.37292, - "TPSA": 66.56, - "POPULARITY": 5.6, + "ANALOG": "Tyr", + "MOL_WT": 250.08099999999996, + "LOGP": 1.6534, + "TPSA": 83.55, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "NC1(CCN(CC1)Cc2(ccccc2C))C(=O)O", - "INCHIKEY": "HPGWIARCDHPCHI-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(Cl)c1Cl))C(=O)O", + "INCHIKEY": "CZMZPVRJCFFMGI-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "4-aza-Ac6c_Mbzl", - "FULL_NAME": "4-amino-1-(4-methylbenzyl)piperidine-4-carboxylic acid", - "IUPAC_CONDENSED": "4-aza-Ac6c(Mbzl)", - "IUPAC": "4-amino-1-((4-methylphenyl)methyl)piperidine-4-carboxylic acid", + "PQ_SYMBOL": "Tyr_23diF", + "FULL_NAME": "2,3-difluoro-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(2,3-diF)", + "IUPAC": "(2S)-2-amino-3-(2,3-difluoro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 248.32600000000002, - "LOGP": 1.37292, - "TPSA": 66.56, - "POPULARITY": 6.4, + "ANALOG": "Tyr", + "MOL_WT": 217.17099999999994, + "LOGP": 0.6248, + "TPSA": 83.55, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "NC1(CCN(CC1)Cc2(ccc(C)cc2))C(=O)O", - "INCHIKEY": "CRIHNSOGDQGGAQ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(F)c1F))C(=O)O", + "INCHIKEY": "XWNMQLVJIYFCFZ-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "4-aza-Ac6c_Bn_4Cl", - "FULL_NAME": "4-amino-1-(4-chlorobenzyl)piperidine-4-carboxylic acid", - "IUPAC_CONDENSED": "4-aza-Ac6c(Bn(4-Cl))", - "IUPAC": "4-amino-1-((4-chlorophenyl)methyl)piperidine-4-carboxylic acid", + "PQ_SYMBOL": "Tyr_26diF", + "FULL_NAME": "(S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(2,6-diF)", + "IUPAC": "(2S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 268.744, - "LOGP": 1.7179, - "TPSA": 66.56, - "POPULARITY": 4.6, + "ANALOG": "Tyr", + "MOL_WT": 217.17099999999996, + "LOGP": 0.6248, + "TPSA": 83.55, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "NC1(CCN(CC1)Cc2(ccc(Cl)cc2))C(=O)O", - "INCHIKEY": "ABDIXVFLGWCHDW-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c(F)cc(O)cc1F))C(=O)O", + "INCHIKEY": "GXXSRPQBOBZVBN-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "4-aza-Ac6c_Bn_4OMe", - "FULL_NAME": "4-amino-1-(4-methoxybenzyl)piperidine-4-carboxylic acid", - "IUPAC_CONDENSED": "4-aza-Ac6c(Bn(4-OMe))", - "IUPAC": "4-amino-1-((4-methoxyphenyl)methyl)piperidine-4-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "Tyr_26diF-", + "FULL_NAME": "(2S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(2,6-diF)-", + "IUPAC": "(2S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 264.325, - "LOGP": 1.0730999999999995, - "TPSA": 75.78999999999999, - "POPULARITY": 7.7, + "MOL_WT": 217.17099999999996, + "LOGP": 0.6248, + "TPSA": 83.55, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "NC1(CCN(CC1)Cc2(ccc(OC)cc2))C(=O)O", - "INCHIKEY": "JEYKZZICXPKITI-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(c(F)cc(O)cc1F))C(=O)O", + "INCHIKEY": "GXXSRPQBOBZVBN-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Gly_tetrahydropyran4yl", - "FULL_NAME": "(R)-2-amino-2-(tetrahydro-2H-pyran-4-yl)acetic acid", - "IUPAC_CONDENSED": "D-Gly(tetrahydropyran-4-yl)", - "IUPAC": "(2R)-2-amino-2-(oxan-4-yl)acetic acid", + "PQ_SYMBOL": "Tyr_26diMe", + "FULL_NAME": "2,6-Dimethyl-L-Tyrosine", + "IUPAC_CONDENSED": "Tyr(2,6-diMe)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 159.185, - "LOGP": -0.17510000000000053, - "TPSA": 72.55, - "POPULARITY": 5.4, + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 0.9634400000000001, + "TPSA": 83.55, + "POPULARITY": 30.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C1(CCOCC1))C(=O)O", - "INCHIKEY": "XLZJPHKIECMDPG-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](Cc1(c(C)cc(O)cc1C))C(=O)O", + "INCHIKEY": "LSNDLIKCFHLFKO-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "b2-4-oxa-Ac6c", - "FULL_NAME": "4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylic acid", - "IUPAC_CONDENSED": "b2-4-oxa-Ac6c", - "IUPAC": "4-(aminomethyl)oxane-4-carboxylic acid", + "PQ_SYMBOL": "Tyr_2Br", + "FULL_NAME": "2-bromo-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(2-Br)", + "IUPAC": "(2S)-2-amino-3-(2-bromo-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ser", - "MOL_WT": 159.185, - "LOGP": -0.17350000000000027, - "TPSA": 72.55, - "POPULARITY": 8.3, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 260.08699999999993, + "LOGP": 1.1091, + "TPSA": 83.55, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "NCC1(CCOCC1)C(=O)O", - "INCHIKEY": "MOQXTRBNZFLFOF-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)cc1Br))C(=O)O", + "INCHIKEY": "UBPJIGYYLTZEDD-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH", - "FULL_NAME": "(S)-3-amino-2-hydroxypropanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH)", - "IUPAC": "(2S)-3-amino-2-hydroxypropanoic acid", + "PQ_SYMBOL": "Tyr_2Cl", + "FULL_NAME": "2-chloro-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(2-Cl)", + "IUPAC": "(2S)-2-amino-3-(2-chloro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 105.09299999999999, - "LOGP": -1.6093999999999997, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 215.63599999999997, + "LOGP": 1.0, "TPSA": 83.55, - "POPULARITY": 12.8, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "NC[C@H](O)C(=O)O", - "INCHIKEY": "BMYNFMYTOJXKLE-REOHCLBHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)cc1Cl))C(=O)O", + "INCHIKEY": "QGFVUADZXXJSDI-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-hPhe_4Cl", - "FULL_NAME": "(R)-2-amino-4-(4-chlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(4-Cl)", - "IUPAC": "(2R)-2-amino-4-(4-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_2F", + "FULL_NAME": "2-fluoro-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(2-F)", + "IUPAC": "(2S)-2-amino-3-(2-fluoro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6844999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 9.2, + "ANALOG": "Tyr", + "MOL_WT": 199.18099999999995, + "LOGP": 0.48570000000000013, + "TPSA": 83.55, + "POPULARITY": 9.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccc(Cl)cc1))C(=O)O", - "INCHIKEY": "AQUBLNVPEAFNGD-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)cc1F))C(=O)O", + "INCHIKEY": "WEJIXBMNLWITCR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-hPhe_3CF3", - "FULL_NAME": "(R)-2-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(3-CF3)", - "IUPAC": "(2R)-2-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_2I", + "FULL_NAME": "(2S)-2-amino-3-(4-hydroxy-2-iodophenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(2-I)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-2-iodophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999995, - "LOGP": 2.0499, - "TPSA": 63.32000000000001, - "POPULARITY": 4.6, + "ANALOG": "Tyr", + "MOL_WT": 307.087, + "LOGP": 0.9512, + "TPSA": 83.55, + "POPULARITY": 10.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cccc(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "YHEKYBSDNWZYJS-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)cc1I))C(=O)O", + "INCHIKEY": "BMBZSHPNHVPCNG-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-hPhe_24diCl", - "FULL_NAME": "(R)-2-amino-4-(2,4-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2,4-diCl)", - "IUPAC": "(2R)-2-amino-4-(2,4-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_2Me", + "FULL_NAME": "(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(2-Me)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379, - "TPSA": 63.32000000000001, - "POPULARITY": 5.9, + "ANALOG": "Tyr", + "MOL_WT": 195.21799999999996, + "LOGP": 0.6550199999999999, + "TPSA": 83.55, + "POPULARITY": 17.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccc(Cl)cc1Cl))C(=O)O", - "INCHIKEY": "VSJIELYJPAYOJA-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)cc1C))C(=O)O", + "INCHIKEY": "AXEOMQHKTSGLGS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-hPhe_34diCl", - "FULL_NAME": "(R)-2-amino-4-(3,4-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(3,4-diCl)", - "IUPAC": "(2R)-2-amino-4-(3,4-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_2OH", + "FULL_NAME": "2-hydroxy-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(2-OH)", + "IUPAC": "(2S)-2-amino-3-(2,4-dihydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379, - "TPSA": 63.32000000000001, - "POPULARITY": 4.3, + "ANALOG": "Tyr", + "MOL_WT": 197.18999999999997, + "LOGP": 0.052200000000000135, + "TPSA": 103.78000000000002, + "POPULARITY": 17.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccc(Cl)c(Cl)c1))C(=O)O", - "INCHIKEY": "PHCCQGLRCCLUBD-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)cc1O))C(=O)O", + "INCHIKEY": "UTIMIHJZXIJZKZ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Chg_OH", - "FULL_NAME": "(S)-2-amino-2-(4-hydroxycyclohexyl)acetic acid", - "IUPAC_CONDENSED": "Chg(OH)", - "IUPAC": "(2S)-2-amino-2-(4-hydroxycyclohexyl)acetic acid", + "PQ_SYMBOL": "Tyr_2OMe", + "FULL_NAME": "2-methoxy-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(2-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 173.212, - "LOGP": -0.05060000000000048, - "TPSA": 83.55, - "POPULARITY": 6.5, + "ANALOG": "Tyr", + "MOL_WT": 211.21699999999996, + "LOGP": 0.35519999999999974, + "TPSA": 92.78000000000002, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C1(CCC(O)CC1))C(=O)O", - "INCHIKEY": "IMYYCZADDHYKLF-AHXFUIDQSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)cc1OC))C(=O)O", + "INCHIKEY": "ZNZRXWNVWUTHSR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "b-4-aza-Ac6c", - "FULL_NAME": "2-(4-aminopiperidin-4-yl)acetic acid", - "IUPAC_CONDENSED": "b-4-aza-Ac6c", - "IUPAC": "2-(4-aminopiperidin-4-yl)acetic acid", + "PQ_SYMBOL": "Tyr_35diBr", + "FULL_NAME": "3,5-dibromo-L-Tyrosine", + "IUPAC_CONDENSED": "Tyr(3,5-diBr)", + "IUPAC": "(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 158.201, - "LOGP": -0.45800000000000046, - "TPSA": 75.35, - "POPULARITY": 7.7, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 338.98300000000006, + "LOGP": 1.8716000000000002, + "TPSA": 83.55, + "POPULARITY": 16.7, "PROTECTED": "TRUE", - "SMILES": "NC1(CCNCC1)CC(=O)O", - "INCHIKEY": "RYPZAKWOLNJEHN-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cc(Br)c(O)c(Br)c1))C(=O)O", + "INCHIKEY": "COESHZUDRKCEPA-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "aHyp_Ph", - "FULL_NAME": "(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "aHyp(Ph)", - "IUPAC": "(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Tyr_35diCl", + "FULL_NAME": "(2S)-2-amino-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3,5-diCl)", + "IUPAC": "(2S)-2-amino-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 207.22899999999998, - "LOGP": 0.8805000000000001, - "TPSA": 58.56, - "POPULARITY": 9, + "ANALOG": "Tyr", + "MOL_WT": 250.081, + "LOGP": 1.6533999999999998, + "TPSA": 83.55, + "POPULARITY": 19.7, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](C[C@H](Oc1(ccccc1))C2)C(=O)O", - "INCHIKEY": "RWSHAZYNUOFZMI-UWVGGRQHSA-N" + "SMILES": "N[C@@H](Cc1(cc(Cl)c(O)c(Cl)c1))C(=O)O", + "INCHIKEY": "MPHURJQUHZHALJ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-hPhe_4F", - "FULL_NAME": "(R)-2-amino-4-(4-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(4-F)", - "IUPAC": "(2R)-2-amino-4-(4-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_35diF", + "FULL_NAME": "3,5-difluoro-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(3,5-diF)", + "IUPAC": "(2S)-2-amino-3-(3,5-difluoro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.209, - "LOGP": 1.1702, - "TPSA": 63.32000000000001, - "POPULARITY": 6, + "ANALOG": "Tyr", + "MOL_WT": 217.17099999999996, + "LOGP": 0.6248, + "TPSA": 83.55, + "POPULARITY": 16.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccc(F)cc1))C(=O)O", - "INCHIKEY": "WMMMRQAUOPVWML-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)c(O)c(F)c1))C(=O)O", + "INCHIKEY": "KPKMCRFCNWVLDA-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "hPhe_4F", - "FULL_NAME": "(S)-2-amino-4-(4-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(4-F)", - "IUPAC": "(2S)-2-amino-4-(4-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_35diI", + "FULL_NAME": "(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3,5-diI)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.209, - "LOGP": 1.1702, - "TPSA": 63.32000000000001, - "POPULARITY": 5.7, + "ANALOG": "Tyr", + "MOL_WT": 432.98300000000006, + "LOGP": 1.5557999999999998, + "TPSA": 83.55, + "POPULARITY": 30.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccc(F)cc1))C(=O)O", - "INCHIKEY": "WMMMRQAUOPVWML-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(cc(I)c(O)c(I)c1))C(=O)O", + "INCHIKEY": "NYPYHUZRZVSYKL-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "hLeu_Me", - "FULL_NAME": "(S)-2-amino-5,5-dimethylhexanoic acid", - "IUPAC_CONDENSED": "hLeu(Me)", - "IUPAC": "(2S)-2-amino-5,5-dimethylhexanoic acid", + "PQ_SYMBOL": "Tyr_35diI_Ph_35diI_4OH", + "FULL_NAME": "(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3,5-diI,Ph(3,5-diI,4-OH))", + "IUPAC": "(2S)-2-amino-3-(4-((4-hydroxy-3,5-diiodophenyl)oxy)-3,5-diiodophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.22899999999998, - "LOGP": 1.2245999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 8.6, + "ANALOG": "Tyr", + "MOL_WT": 776.8720000000001, + "LOGP": 4.5573000000000015, + "TPSA": 92.78000000000002, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(C)(C)C)C(=O)O", - "INCHIKEY": "HMQBHFUPSBOCOE-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc2(cc(I)c(Oc1(cc(I)c(O)c(I)c1))c(I)c2))C(=O)O", + "INCHIKEY": "XUIIKFGFIJCVMT-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "5-Ava_4carbonyl", - "FULL_NAME": "5-amino-4-oxopentanoic acid", - "IUPAC_CONDENSED": "5-Ava(4-carbonyl)", - "IUPAC": "5-amino-4-oxopentanoic acid", + "PQ_SYMBOL": "Tyr_35diI_Ph_3I_4OH", + "FULL_NAME": "(S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3,5-diI,Ph(3-I,4-OH))", + "IUPAC": "(2S)-2-amino-3-(4-((4-hydroxy-3-iodophenyl)oxy)-3,5-diiodophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "delta", - "ANALOG": "Gly", - "MOL_WT": 131.131, - "LOGP": -0.6210000000000004, - "TPSA": 80.39, - "POPULARITY": 10.8, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 650.9760000000001, + "LOGP": 3.952700000000001, + "TPSA": 92.78000000000002, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "NCC(=O)CCC(=O)O", - "INCHIKEY": "ZGXJTSGNIOSYLO-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc2(cc(I)c(Oc1(ccc(O)c(I)c1))c(I)c2))C(=O)O", + "INCHIKEY": "AUYYCJSJGJYCDS-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-hTyr_Me", - "FULL_NAME": "(R)-2-amino-4-(4-methoxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hTyr(Me)", - "IUPAC": "(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_35diMe", + "FULL_NAME": "(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3,5-diMe)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", "MOL_WT": 209.24499999999998, - "LOGP": 1.0396999999999998, - "TPSA": 72.55, - "POPULARITY": 6.4, + "LOGP": 0.9634400000000001, + "TPSA": 83.55, + "POPULARITY": 11.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccc(OC)cc1))C(=O)O", - "INCHIKEY": "JADFNIWVWZWOFA-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)c(O)c(C)c1))C(=O)O", + "INCHIKEY": "DFQINAKFXBIFHG-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "hTyr_Me", - "FULL_NAME": "(S)-2-amino-4-(4-methoxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "hTyr(Me)", - "IUPAC": "(2S)-2-amino-4-(4-methoxyphenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_35diNO2", + "FULL_NAME": "3,5-Dinitro-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(3,5-diNO2)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3,5-dinitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 1.0396999999999998, - "TPSA": 72.55, - "POPULARITY": 7.7, + "MOL_WT": 271.18499999999995, + "LOGP": 0.1630000000000001, + "TPSA": 169.82999999999998, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccc(OC)cc1))C(=O)O", - "INCHIKEY": "JADFNIWVWZWOFA-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(cc(c(O)c(c1)[N+](=O)[O-])[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "SAZOSDSFLRXREA-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "hPhe_3OMe", - "FULL_NAME": "(S)-2-amino-4-(3-methoxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(3-OMe)", - "IUPAC": "(2S)-2-amino-4-(3-methoxyphenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_35diOMe", + "FULL_NAME": "3,5-Dimethoxy-l-tyrosine", + "IUPAC_CONDENSED": "Tyr(3,5-diOMe)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 1.0396999999999998, - "TPSA": 72.55, - "POPULARITY": 6.3, + "MOL_WT": 241.24299999999997, + "LOGP": 0.3637999999999997, + "TPSA": 102.01, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cccc(OC)c1))C(=O)O", - "INCHIKEY": "HEOJABVYJADWNP-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(cc(OC)c(O)c(OC)c1))C(=O)O", + "INCHIKEY": "PTYCLOZBYBZABE-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-hPhe_3OMe", - "FULL_NAME": "(R)-2-amino-4-(3-methoxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(3-OMe)", - "IUPAC": "(2R)-2-amino-4-(3-methoxyphenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_35ditBu", + "FULL_NAME": "3,5-Di-t-butyltyrosine", + "IUPAC_CONDENSED": "Tyr(3,5-ditBu)", + "IUPAC": "(2S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 1.0396999999999998, - "TPSA": 72.55, - "POPULARITY": 5.9, + "MOL_WT": 293.407, + "LOGP": 2.941600000000001, + "TPSA": 83.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cccc(OC)c1))C(=O)O", - "INCHIKEY": "HEOJABVYJADWNP-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(cc(c(O)c(c1)C(C)(C)C)C(C)(C)C))C(=O)O", + "INCHIKEY": "JKATUPKPPUNJKF-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "D-hPhe_2OMe", - "FULL_NAME": "(R)-2-amino-4-(2-methoxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2-OMe)", - "IUPAC": "(2R)-2-amino-4-(2-methoxyphenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_3Br", + "FULL_NAME": "3-bromo-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(3-Br)", + "IUPAC": "(2S)-2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 209.24499999999995, - "LOGP": 1.0396999999999998, - "TPSA": 72.55, - "POPULARITY": 5.5, + "MOL_WT": 260.08699999999993, + "LOGP": 1.1091, + "TPSA": 83.55, + "POPULARITY": 15.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccccc1OC))C(=O)O", - "INCHIKEY": "XHMOJLCCRFYKKC-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(Br)c1))C(=O)O", + "INCHIKEY": "HGWOSUKIFQMEIF-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-hPhe_2F", - "FULL_NAME": "(R)-2-amino-4-(2-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2-F)", - "IUPAC": "(2R)-2-amino-4-(2-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_3CF3", + "FULL_NAME": "(2S)-2-amino-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Tyr(3-CF3)", + "IUPAC": "(2S)-2-amino-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999995, - "LOGP": 1.1702, - "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "ANALOG": "Tyr", + "MOL_WT": 249.18799999999993, + "LOGP": 1.3654000000000002, + "TPSA": 83.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccccc1F))C(=O)O", - "INCHIKEY": "HKDDGWLHCOPIQU-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "DPWIMPAXOXJIHA-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-hPhe_2Cl", - "FULL_NAME": "(R)-2-amino-4-(2-chlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2-Cl)", - "IUPAC": "(2R)-2-amino-4-(2-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_3CO2H", + "FULL_NAME": "L-3-Carboxytyrosine", + "IUPAC_CONDENSED": "Tyr(3-CO2H)", + "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-hydroxybenzene-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.66399999999996, - "LOGP": 1.6844999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 6.3, + "ANALOG": "Tyr", + "MOL_WT": 225.19999999999996, + "LOGP": 0.04479999999999984, + "TPSA": 120.85000000000001, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccccc1Cl))C(=O)O", - "INCHIKEY": "ZYQDUOLAVXZHAL-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)C(=O)O))C(=O)O", + "INCHIKEY": "AZXBADPWXOWMKQ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "NEt-dA", - "FULL_NAME": "ethyl-D-alanine", - "IUPAC_CONDENSED": "Et-D-Ala", - "IUPAC": "(2R)-2-(ethylamino)propanoic acid", + "PQ_SYMBOL": "Tyr_3Cbz", + "FULL_NAME": "(S)-2-amino-3-(3-((benzyloxy)carbonyl)-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3-Cbz)", + "IUPAC": "(2S)-2-amino-3-(3-(benzyloxyformyl)-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.06900000000000012, - "TPSA": 49.33, - "POPULARITY": 16.9, + "ANALOG": "Tyr", + "MOL_WT": 315.325, + "LOGP": 1.7036, + "TPSA": 109.85000000000001, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N(CC)[C@H](C)C(=O)O", - "INCHIKEY": "DATPFTPVGIHCCM-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)C(=O)OCc2(ccccc2)))C(=O)O", + "INCHIKEY": "PLPGAKWCWRPBGY-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-hPhe_2CF3", - "FULL_NAME": "(R)-2-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2-CF3)", - "IUPAC": "(2R)-2-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_3Cl", + "FULL_NAME": "(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3-Cl)", + "IUPAC": "(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999992, - "LOGP": 2.0499, - "TPSA": 63.32000000000001, - "POPULARITY": 3.8, + "ANALOG": "Tyr", + "MOL_WT": 215.63599999999997, + "LOGP": 1.0, + "TPSA": 83.55, + "POPULARITY": 24.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccccc1C(F)(F)F))C(=O)O", - "INCHIKEY": "BCXGVVUDFMBXEM-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(Cl)c1))C(=O)O", + "INCHIKEY": "ACWBBAGYTKWBCD-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-hPhe_26diF", - "FULL_NAME": "(R)-2-amino-4-(2,6-difluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2,6-diF)", - "IUPAC": "(2R)-2-amino-4-(2,6-difluorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_3F", + "FULL_NAME": "3-fluoro-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(3-F)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999998, - "LOGP": 1.3093, - "TPSA": 63.32000000000001, - "POPULARITY": 3.1, + "ANALOG": "Tyr", + "MOL_WT": 199.18099999999995, + "LOGP": 0.48570000000000013, + "TPSA": 83.55, + "POPULARITY": 19.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(c(F)cccc1F))C(=O)O", - "INCHIKEY": "OWSJVBLJVRUDJX-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(F)c1))C(=O)O", + "INCHIKEY": "VIIAUOZUUGXERI-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-hPhe_25diF", - "FULL_NAME": "(R)-2-amino-4-(2,5-difluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2,5-diF)", - "IUPAC": "(2R)-2-amino-4-(2,5-difluorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_3F-", + "FULL_NAME": "(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3-F)-", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 199.18099999999995, + "LOGP": 0.48570000000000013, + "TPSA": 83.55, + "POPULARITY": 6.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(ccc(O)c(F)c1))C(=O)O", + "INCHIKEY": "VIIAUOZUUGXERI-ZETCQYMHSA-N" + }, + { + "PQ_SYMBOL": "Tyr_3F_5Me", + "FULL_NAME": "(S)-2-amino-3-(3-fluoro-4-hydroxy-5-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3-F,5-Me)", + "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-hydroxy-5-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999998, - "LOGP": 1.3093, - "TPSA": 63.32000000000001, - "POPULARITY": 4.7, + "ANALOG": "Tyr", + "MOL_WT": 213.20799999999997, + "LOGP": 0.79412, + "TPSA": 83.55, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cc(F)ccc1F))C(=O)O", - "INCHIKEY": "XEHBWDCZWQCJRP-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(cc(C)c(O)c(F)c1))C(=O)O", + "INCHIKEY": "FPZCEHPJOPQTQD-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "hPhe_25diF", - "FULL_NAME": "(S)-2-amino-4-(2,5-difluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(2,5-diF)", - "IUPAC": "(2S)-2-amino-4-(2,5-difluorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_3I", + "FULL_NAME": "3-iodo-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(3-I)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999998, - "LOGP": 1.3093, - "TPSA": 63.32000000000001, - "POPULARITY": 5.4, + "ANALOG": "Tyr", + "MOL_WT": 307.087, + "LOGP": 0.9512, + "TPSA": 83.55, + "POPULARITY": 36.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cc(F)ccc1F))C(=O)O", - "INCHIKEY": "XEHBWDCZWQCJRP-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(I)c1))C(=O)O", + "INCHIKEY": "UQTZMGFTRHFAAM-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_35diOMe", - "FULL_NAME": "(S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3,5-diOMe)", - "IUPAC": "(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_3Me", + "FULL_NAME": "3-methyl-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(3-Me)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 225.24399999999997, - "LOGP": 0.6581999999999999, - "TPSA": 81.78, - "POPULARITY": 4.6, + "MOL_WT": 195.21799999999996, + "LOGP": 0.6550199999999999, + "TPSA": 83.55, + "POPULARITY": 12.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(OC)cc(OC)c1))C(=O)O", - "INCHIKEY": "RGJFWLUOTAIYGQ-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(C)c1))C(=O)O", + "INCHIKEY": "MQHLULPKDLJASZ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_4OPh", - "FULL_NAME": "(R)-2-amino-3-(4-phenoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(Ph)", - "IUPAC": "(2R)-2-amino-3-(4-phenoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_3NH2", + "FULL_NAME": "3-Amino-L-Tyrosine", + "IUPAC_CONDENSED": "Tyr(3-NH2)", + "IUPAC": "(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 257.289, - "LOGP": 2.4333, - "TPSA": 72.55, - "POPULARITY": 7.7, + "MOL_WT": 196.20599999999996, + "LOGP": -0.07120000000000015, + "TPSA": 109.57000000000001, + "POPULARITY": 23.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(ccc(Oc1(ccccc1))cc2))C(=O)O", - "INCHIKEY": "DRDNRDDAAFSVNM-CQSZACIVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(N)c1))C(=O)O", + "INCHIKEY": "POGSZHUEECCEAP-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Nle_pentyl", - "FULL_NAME": "(R)-2-aminoundecanoic acid", - "IUPAC_CONDENSED": "D-Nle(pentyl)", - "IUPAC": "(2R)-2-aminoundecanoic acid", + "PQ_SYMBOL": "Tyr_3NO2", + "FULL_NAME": "3-Nitro-L-Tyrosine", + "IUPAC_CONDENSED": "Tyr(3-NO2)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 201.31, - "LOGP": 2.5390000000000006, - "TPSA": 63.32000000000001, - "POPULARITY": 8.5, + "ANALOG": "Tyr", + "MOL_WT": 226.18799999999996, + "LOGP": 0.2547999999999999, + "TPSA": 126.69000000000001, + "POPULARITY": 18.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCCCCCC)C(=O)O", - "INCHIKEY": "HASUJDLTAYUWCO-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "FBTSQILOGYXGMD-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Nle_hexyl", - "FULL_NAME": "(R)-2-aminododecanoic acid", - "IUPAC_CONDENSED": "D-Nle(hexyl)", - "IUPAC": "(2R)-2-aminododecanoic acid", + "PQ_SYMBOL": "Tyr_3OH", + "FULL_NAME": "3-Hydroxy-L-Tyrosine, L-Levodopa", + "IUPAC_CONDENSED": "Tyr(3-OH)", + "IUPAC": "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 215.337, - "LOGP": 2.929100000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 8.2, + "ANALOG": "Tyr", + "MOL_WT": 197.18999999999997, + "LOGP": 0.052200000000000135, + "TPSA": 103.78000000000002, + "POPULARITY": 32.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCCCCCCC)C(=O)O", - "INCHIKEY": "QUBNFZFTFXTLKH-LLVKDONJSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(O)c1))C(=O)O", + "INCHIKEY": "WTDRDQBEARUVNC-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Nle_octyl", - "FULL_NAME": "(R)-2-aminotetradecanoic acid", - "IUPAC_CONDENSED": "D-Nle(octyl)", - "IUPAC": "(2R)-2-aminotetradecanoic acid", + "PQ_SYMBOL": "Tyr_3OMe", + "FULL_NAME": "3-Methoxy-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(3-OMe)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 243.39099999999996, - "LOGP": 3.7093000000000025, - "TPSA": 63.32000000000001, - "POPULARITY": 7.7, + "ANALOG": "Tyr", + "MOL_WT": 211.21699999999996, + "LOGP": 0.35519999999999974, + "TPSA": 92.78000000000002, + "POPULARITY": 19.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCCCCCCCCC)C(=O)O", - "INCHIKEY": "BVXKPGXJOLWHFI-CYBMUJFWSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(OC)c1))C(=O)O", + "INCHIKEY": "PFDUUKDQEHURQC-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Phe_2F_5Br", - "FULL_NAME": "(R)-2-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2-F,5-Br)", - "IUPAC": "(2R)-2-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_3SMe", + "FULL_NAME": "3-(methylthio)-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(3-SMe)", + "IUPAC": "(2S)-2-amino-3-(4-hydroxy-3-(methylsulfanyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 262.078, - "LOGP": 1.5426000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3.4, + "ANALOG": "Tyr", + "MOL_WT": 227.28499999999997, + "LOGP": 1.0685000000000002, + "TPSA": 83.55, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(Br)ccc1F))C(=O)O", - "INCHIKEY": "BYTRLZMUWHKJRH-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)SC))C(=O)O", + "INCHIKEY": "IOOJLYGZFZULHP-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Phe_3Br_4F", - "FULL_NAME": "(R)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(3-Br,4-F)", - "IUPAC": "(2R)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_3azido", + "FULL_NAME": "(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3-azido)", + "IUPAC": "(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 262.078, - "LOGP": 1.5426000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3, + "ANALOG": "Tyr", + "MOL_WT": 222.20399999999998, + "LOGP": 1.11988, + "TPSA": 125.8, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(F)c(Br)c1))C(=O)O", - "INCHIKEY": "FZVFOEFLGCXXCP-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)[N-][N+]#N))C(=O)O", + "INCHIKEY": "VGCRDUSYLLNJSS-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_3Br_4F", - "FULL_NAME": "(S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Br,4-F)", - "IUPAC": "(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_3ethynyl", + "FULL_NAME": "(2S)-2-amino-3-(3-ethynyl-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3-ethynyl)", + "IUPAC": "(2S)-2-amino-3-(3-ethynyl-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 262.078, - "LOGP": 1.5426000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 4.3, + "ANALOG": "Tyr", + "MOL_WT": 205.21299999999997, + "LOGP": 0.3279000000000001, + "TPSA": 83.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)c(Br)c1))C(=O)O", - "INCHIKEY": "FZVFOEFLGCXXCP-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(C#C)c1))C(=O)O", + "INCHIKEY": "NVENFHCMVHAODP-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_34_5triOMe", - "FULL_NAME": "(S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3,4,5-triOMe)", - "IUPAC": "(2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_3tBu", + "FULL_NAME": "(2S)-2-amino-3-(3-tert-butyl-4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(3-tBu)", + "IUPAC": "(2S)-2-amino-3-(3-(tert-butyl)-4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 255.26999999999995, - "LOGP": 0.6667999999999998, - "TPSA": 91.01, - "POPULARITY": 5.5, + "MOL_WT": 237.29899999999995, + "LOGP": 1.6441000000000001, + "TPSA": 83.55, + "POPULARITY": 12.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(OC)c(OC)c(OC)c1))C(=O)O", - "INCHIKEY": "AYPXBNMIJGVJDE-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)C(C)(C)C))C(=O)O", + "INCHIKEY": "OPICDRDJURXPOL-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_3OEt", - "FULL_NAME": "(S)-2-amino-3-(3-ethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OEt)", - "IUPAC": "(2S)-2-amino-3-(3-ethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_CH2cHex", + "FULL_NAME": "O-(cyclohexylmethyl)-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(CH2cHex)", + "IUPAC": "(2S)-2-amino-3-(4-(cyclohexylmethoxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 209.24499999999995, - "LOGP": 1.0396999999999998, + "MOL_WT": 277.3639999999999, + "LOGP": 2.6001000000000003, "TPSA": 72.55, - "POPULARITY": 7.1, + "POPULARITY": 17.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OCC)c1))C(=O)O", - "INCHIKEY": "SEYVYCRBBASCRX-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc2(ccc(OCC1(CCCCC1))cc2))C(=O)O", + "INCHIKEY": "ZMSRPKLDTYMXDT-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4'-chloro-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(4-Cl))", - "IUPAC": "(2S)-2-amino-3-(4-(4-chlorophenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_CHCO2H2", + "FULL_NAME": "2-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]propanedioic acid", + "IUPAC_CONDENSED": "Tyr(CH(CO2H)2)", + "IUPAC": "2-((4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl)oxy)malonic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 275.735, - "LOGP": 2.961400000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 4.9, + "ANALOG": "Tyr", + "MOL_WT": 283.236, + "LOGP": -0.44239999999999974, + "TPSA": 147.15, + "POPULARITY": 12.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(Cl)cc2)))C(=O)O", - "INCHIKEY": "YNAJOMWNXOKORZ-AWEZNQCLSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC(C(=O)O)C(=O)O)cc1))C(=O)O", + "INCHIKEY": "SZIGXRNNKJDSAT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-Ala_tBu", - "FULL_NAME": "(S)-4,4-dimethyl-2-(methylamino)pentanoic acid", - "IUPAC_CONDENSED": "Me-Ala(tBu)", - "IUPAC": "(2S)-4,4-dimethyl-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Tyr_Et", + "FULL_NAME": "O-Ethyl-L-Tyrosine", + "IUPAC_CONDENSED": "Tyr(Et)", + "IUPAC": "(2S)-2-amino-3-(4-ethoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.22899999999998, - "LOGP": 1.0952, - "TPSA": 49.33, - "POPULARITY": 11.3, + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 18.9, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CC(C)(C)C)C(=O)O", - "INCHIKEY": "XKQSRLFMHOHZQR-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(ccc(OCC)cc1))C(=O)O", + "INCHIKEY": "RMYPEYHEPIZYDJ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "NMe-D-Ser_Me", - "FULL_NAME": "N,O-dimethyl-D-serine", - "IUPAC_CONDENSED": "Me-D-Ser(Me)", - "IUPAC": "(2R)-3-methoxy-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "Tyr_EtN3", + "FULL_NAME": "4-(2-azidoethoxy)-L-phenylalanine", + "IUPAC_CONDENSED": "Tyr(EtN3)", + "IUPAC": "(2S)-2-amino-3-[4-(2-azidoethoxy)phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 133.147, - "LOGP": -0.6946000000000001, - "TPSA": 58.56, - "POPULARITY": 10.9, + "ANALOG": "Tyr", + "MOL_WT": 250.25799999999998, + "LOGP": 1.3301, + "TPSA": 121.31000000000002, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](COC)C(=O)O", - "INCHIKEY": "AKTYKKADZQIESO-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OCCN=[N+]=[N-])cc1))C(=O)O", + "INCHIKEY": "AFRGRMSRGXONSC-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3RMe_Ph", - "FULL_NAME": "(R)-3-amino-4-(phenylthio)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Me,Ph)", - "IUPAC": "(3R)-3-amino-4-(phenylsulfanyl)butanoic acid", + "PQ_SYMBOL": "Tyr_EtNH2", + "FULL_NAME": "(S)-2-amino-3-(4-(2-aminoethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(EtNH2)", + "IUPAC": "(2S)-2-amino-3-(4-((2-aminoethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Cys", - "MOL_WT": 211.28599999999997, - "LOGP": 1.5807, - "TPSA": 63.32000000000001, - "POPULARITY": 5.5, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 224.25999999999996, + "LOGP": -0.021499999999999908, + "TPSA": 98.57000000000001, + "POPULARITY": 10.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSc1(ccccc1))CC(=O)O", - "INCHIKEY": "BAFKFCWMJAHLQJ-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OCCN)cc1))C(=O)O", + "INCHIKEY": "YTTSZNIZRJUSDN-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_3OMe_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OMe,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_EtNMe2", + "FULL_NAME": "(2S)-2-amino-3-{4-[2-(dimethylamino)ethoxy]phenyl}propanoic acid", + "IUPAC_CONDENSED": "Tyr(EtNMe2)", + "IUPAC": "(2S)-2-amino-3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 229.66299999999998, - "LOGP": 1.303, - "TPSA": 72.55, - "POPULARITY": 3.1, + "MOL_WT": 252.31399999999996, + "LOGP": 0.5813999999999997, + "TPSA": 75.79, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)c(OC)c1))C(=O)O", - "INCHIKEY": "DVSYRLUHXAYEMH-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OCCN(C)C)cc1))C(=O)O", + "INCHIKEY": "WPQGUJCRVOREEA-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4-chloro-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_Me", + "FULL_NAME": "O-Methyl-L-Tyrosine", + "IUPAC_CONDENSED": "Tyr(Me)", + "IUPAC": "(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6028200000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 3.5, + "ANALOG": "Tyr", + "MOL_WT": 195.218, + "LOGP": 0.6496, + "TPSA": 72.55, + "POPULARITY": 39.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1C))C(=O)O", - "INCHIKEY": "HOPMBDAOMZVFGR-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "GEYBMYRBIABFTA-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "hPhe_3CF3", - "FULL_NAME": "(S)-2-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(3-CF3)", - "IUPAC": "(2S)-2-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_OSO2F", + "FULL_NAME": "L-Tyrosine-SuFEx", + "IUPAC_CONDENSED": "Tyr(OSO2F)", + "IUPAC": "(2S)-2-amino-3-(4-(fluorosulfonyloxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999995, - "LOGP": 2.0499, - "TPSA": 63.32000000000001, - "POPULARITY": 3.8, + "ANALOG": "Tyr", + "MOL_WT": 263.2459999999999, + "LOGP": 0.23409999999999992, + "TPSA": 106.69000000000001, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cccc(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "YHEKYBSDNWZYJS-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(OS(=O)(=O)F)cc1))C(=O)O", + "INCHIKEY": "IVWVAUUBEKCCJQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "hPhe_24diCl", - "FULL_NAME": "(S)-2-amino-4-(2,4-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(2,4-diCl)", - "IUPAC": "(2S)-2-amino-4-(2,4-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_PO3H2", + "FULL_NAME": "O-Phospho-L-Tyrosine", + "IUPAC_CONDENSED": "Tyr(PO3H2)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl dihydrogen phosphate", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379, - "TPSA": 63.32000000000001, - "POPULARITY": 4.9, + "ANALOG": "Tyr", + "MOL_WT": 261.16999999999996, + "LOGP": 0.1125000000000001, + "TPSA": 130.07999999999998, + "POPULARITY": 56.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccc(Cl)cc1Cl))C(=O)O", - "INCHIKEY": "VSJIELYJPAYOJA-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(OP(=O)(O)O)cc1))C(=O)O", + "INCHIKEY": "DCWXELXMIBXGTH-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-hPhe_35diCl", - "FULL_NAME": "(2R)-2-amino-4-(3,5-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(3,5-diCl)", - "IUPAC": "(2R)-2-amino-4-(3,5-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_Ph_4OH", + "FULL_NAME": "(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Tyr(Ph(4-OH))", + "IUPAC": "(2S)-2-amino-3-(4-((4-hydroxyphenyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379, - "TPSA": 63.32000000000001, - "POPULARITY": 3.4, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cc(Cl)cc(Cl)c1))C(=O)O", - "INCHIKEY": "KGZBOALXMBRBMM-SECBINFHSA-N" + "ANALOG": "Tyr", + "MOL_WT": 273.288, + "LOGP": 2.1388999999999996, + "TPSA": 92.78000000000002, + "POPULARITY": 5.7, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](Cc2(ccc(Oc1(ccc(O)cc1))cc2))C(=O)O", + "INCHIKEY": "KKCIOUWDFWQUBT-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "hPhe_35diCl", - "FULL_NAME": "(S)-2-amino-4-(3,5-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(3,5-diCl)", - "IUPAC": "(2S)-2-amino-4-(3,5-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_SO2OCHCCl2", + "FULL_NAME": "Tyr(SO2OCH=CCl2)", + "IUPAC_CONDENSED": "Tyr(SO2OCH=CCl2)", + "IUPAC": "(2S)-2-amino-3-(4-((2,2-dichloroethenyl)oxysulfonyloxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379, - "TPSA": 63.32000000000001, - "POPULARITY": 3.4, + "ANALOG": "Tyr", + "MOL_WT": 356.183, + "LOGP": 1.5577, + "TPSA": 115.92, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cc(Cl)cc(Cl)c1))C(=O)O", - "INCHIKEY": "KGZBOALXMBRBMM-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccc(OS(=O)(=O)OC=C(Cl)Cl)cc1))C(=O)O", + "INCHIKEY": "WLWMSQKCJNDKRX-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-hPhe_2Me", - "FULL_NAME": "(R)-2-amino-4-(o-tolyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2-Me)", - "IUPAC": "(2R)-2-amino-4-(2-methylphenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_SO3H", + "FULL_NAME": "O-Sulfo-L-Tyrosine", + "IUPAC_CONDENSED": "Tyr(SO3H)", + "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl hydrogen sulfate", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.3395199999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 8.8, + "ANALOG": "Tyr", + "MOL_WT": 261.25499999999994, + "LOGP": -0.17740000000000028, + "TPSA": 126.92, + "POPULARITY": 44.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccccc1C))C(=O)O", - "INCHIKEY": "UIINSJBTFLRMLY-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OS(=O)(=O)O)cc1))C(=O)O", + "INCHIKEY": "CIQHWLTYGMYQQR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-hPhe_4Me", - "FULL_NAME": "(R)-2-amino-4-(p-tolyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(4-Me)", - "IUPAC": "(2R)-2-amino-4-(4-methylphenyl)butanoic acid", + "PQ_SYMBOL": "Tyr_SO3nP", + "FULL_NAME": "(2S)-2-amino-3-[4-(2,2-dimethylpropoxysulfonyloxy)phenyl]propanoic acid", + "IUPAC_CONDENSED": "Tyr(SO3nP)", + "IUPAC": "(2S)-2-amino-3-(4-((2,2-dimethylpropyl)oxysulfonyloxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.3395199999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 6.4, + "ANALOG": "Tyr", + "MOL_WT": 331.39, + "LOGP": 1.3272999999999997, + "TPSA": 115.92, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccc(C)cc1))C(=O)O", - "INCHIKEY": "QHABQGXRISWAEZ-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OS(=O)(=O)OCC(C)(C)C)cc1))C(=O)O", + "INCHIKEY": "JEHCBXZLLVIZPO-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_34diCl", - "FULL_NAME": "(S)-2-amino-3-(3',4'-dichloro-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(3,4-diCl))", - "IUPAC": "(2S)-2-amino-3-(4-(3,4-dichlorophenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_bRMe_Me", + "FULL_NAME": "(2s,3r)-2-Amino-3-(4-methoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "Tyr(bR-Me,Me)", + "IUPAC": "(2S,3R)-2-amino-3-(4-methoxyphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 310.18, - "LOGP": 3.6148000000000025, - "TPSA": 63.32000000000001, - "POPULARITY": 2.8, + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.2106000000000001, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(Cl)c(Cl)c2)))C(=O)O", - "INCHIKEY": "JNGFTZCQSHBMTQ-AWEZNQCLSA-N" + "SMILES": "N[C@@H]([C@H](C)c1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "HYOLSKLZTOUWNN-XCBNKYQSSA-N" }, { - "PQ_SYMBOL": "D-Tyr_35diF", - "FULL_NAME": "(R)-2-amino-3-(3,5-difluoro-4-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(3,5-diF)", - "IUPAC": "(2R)-2-amino-3-(3,5-difluoro-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "Tyr_cHex", + "FULL_NAME": "O-Cyclohexyl-L-tyrosine", + "IUPAC_CONDENSED": "Tyr(cHex)", + "IUPAC": "(2S)-2-amino-3-(4-cyclohexyloxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 217.17099999999996, - "LOGP": 0.6248, - "TPSA": 83.55, - "POPULARITY": 3.1, + "MOL_WT": 263.3369999999999, + "LOGP": 2.3525, + "TPSA": 72.55, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(F)c(O)c(F)c1))C(=O)O", - "INCHIKEY": "KPKMCRFCNWVLDA-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc2(ccc(OC1(CCCCC1))cc2))C(=O)O", + "INCHIKEY": "OCISLIRWPWASKV-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "aMeCha", - "FULL_NAME": "(S)-2-amino-3-cyclohexyl-2-methylpropanoic acid", - "IUPAC_CONDENSED": "aMeCha", - "IUPAC": "(2S)-2-amino-2-(cyclohexylmethyl)propanoic acid", + "PQ_SYMBOL": "Tyr_iPr", + "FULL_NAME": "(S)-2-amino-3-(4-isopropoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(iPr)", + "IUPAC": "(2S)-2-amino-3-(4-isopropoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 185.267, - "LOGP": 1.7588, - "TPSA": 63.32000000000001, - "POPULARITY": 5.9, + "ANALOG": "Tyr", + "MOL_WT": 223.27199999999996, + "LOGP": 1.4282, + "TPSA": 72.55, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CC1(CCCCC1))C(=O)O", - "INCHIKEY": "RAUJVFYNXLFAKY-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC(C)C)cc1))C(=O)O", + "INCHIKEY": "DUHXDIDGFSUWJS-NSHDSACASA-N" }, { - "PQ_SYMBOL": "D-Nle_ethynyl", - "FULL_NAME": "(R)-2-aminooct-7-ynoic acid", - "IUPAC_CONDENSED": "D-Nle(ethynyl)", - "IUPAC": "(2R)-2-aminooct-7-ynoic acid", + "PQ_SYMBOL": "Tyr_pyrid3ylmethyl", + "FULL_NAME": "(S)-2-amino-3-(4-(pyridin-3-ylmethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "Tyr(pyrid-3-ylmethyl)", + "IUPAC": "(2S)-2-amino-3-(4-(((pyridin-3-yl)methyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 155.197, - "LOGP": 0.5918999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 3.5, + "ANALOG": "Tyr", + "MOL_WT": 272.304, + "LOGP": 1.6150000000000002, + "TPSA": 85.44000000000001, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCC#C)C(=O)O", - "INCHIKEY": "HYWGKAZTGORCAE-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc2(ccc(OCc1(cccnc1))cc2))C(=O)O", + "INCHIKEY": "BPECVGYMQYNNFL-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_3F", - "FULL_NAME": "(S)-2-amino-3-(3'-fluoro-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(3-F))", - "IUPAC": "(2S)-2-amino-3-(4-(3-fluorophenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Tza", + "FULL_NAME": "3-(4-Thiazolyl)-L-Alanine", + "IUPAC_CONDENSED": "Tza", + "IUPAC": "(2S)-2-amino-3-(thiazol-4-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 259.28, - "LOGP": 2.4471, - "TPSA": 63.32000000000001, - "POPULARITY": 4.5, + "MOL_WT": 172.209, + "LOGP": 0.09749999999999986, + "TPSA": 76.21, + "POPULARITY": 21.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(F)c2)))C(=O)O", - "INCHIKEY": "FCQAZEOPLJJZBF-AWEZNQCLSA-N" + "SMILES": "N[C@@H](Cc1(cscn1))C(=O)O", + "INCHIKEY": "WBZIGVCQRXJYQD-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Ser_allyl", - "FULL_NAME": "O-allyl-L-serine", - "IUPAC_CONDENSED": "Ser(allyl)", - "IUPAC": "(2S)-2-amino-3-((prop-2-en-1-yl)oxy)propanoic acid", + "PQ_SYMBOL": "V", + "FULL_NAME": "L-Valine", + "IUPAC_CONDENSED": "Val", + "IUPAC": "(2S)-2-amino-3-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 145.158, - "LOGP": -0.3991000000000003, - "TPSA": 72.55, - "POPULARITY": 8.5, + "ANALOG": "Val", + "MOL_WT": 117.14799999999998, + "LOGP": 0.05429999999999996, + "TPSA": 63.32000000000001, + "POPULARITY": 98.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COCC=C)C(=O)O", - "INCHIKEY": "PLTOASLATKFEBR-YFKPBYRVSA-N" + "SMILES": "N[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "KZSNJWFQEVHDMF-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Ser_prop2ynyl", - "FULL_NAME": "O-(prop-2-yn-1-yl)-L-serine", - "IUPAC_CONDENSED": "Ser(prop-2-ynyl)", - "IUPAC": "(2S)-2-amino-3-((prop-2-yn-1-yl)oxy)propanoic acid", + "PQ_SYMBOL": "Val-2-amino-2-deoxyadenosine", + "FULL_NAME": "2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE", + "IUPAC_CONDENSED": "Val-2-amino-2-deoxyadenosine", + "IUPAC": "(2S)-2-amino-N-((2R,3R,4S,5R)-2-(5-amino-2,4,7,9-tetraazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)-3-methylbutanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 365.3940000000001, + "LOGP": -1.8727999999999974, + "TPSA": 174.43, + "POPULARITY": 3.5, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(C)C)C(=O)N[C@H]3[C@@H](O[C@H](CO)[C@H]3O)n2c1ncnc(N)c1nc2", + "INCHIKEY": "UPIKYXOKKJTWAH-QNNFVPKKSA-N" + }, + { + "PQ_SYMBOL": "Val-Ala", + "FULL_NAME": "Val-Ala", + "IUPAC_CONDENSED": "Val-Ala", + "IUPAC": "(2S)-2-((1S)-1-amino-2-methylpropylcarbonylamino)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 143.142, - "LOGP": -0.9518999999999997, - "TPSA": 72.55, - "POPULARITY": 5.8, + "ANALOG": "Ala", + "MOL_WT": 188.22699999999998, + "LOGP": -0.44100000000000056, + "TPSA": 92.42, + "POPULARITY": 14.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COCC#C)C(=O)O", - "INCHIKEY": "CBKWZMZSOKUORR-YFKPBYRVSA-N" + "SMILES": "N(C(=O)[C@@H](N)C(C)C)[C@@H](C)C(=O)O", + "INCHIKEY": "HSRXSKHRSXRCFC-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "Hyp_iBu", - "FULL_NAME": "(2S,4R)-4-isobutoxypyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Hyp(iBu)", - "IUPAC": "(2S,4R)-4-isobutoxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Val-Cit", + "FULL_NAME": "L-Valyl-L-citrulline", + "IUPAC_CONDENSED": "Val-Cit", + "IUPAC": "(2S)-2-((1S)-1-amino-2-methylpropylcarbonylamino)-5-(carbamoylamino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 187.23899999999998, - "LOGP": 0.47410000000000013, - "TPSA": 58.56, - "POPULARITY": 5.4, + "ANALOG": "Arg", + "MOL_WT": 274.32099999999997, + "LOGP": -1.012399999999997, + "TPSA": 147.54, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](OCC(C)C)C1)C(=O)O", - "INCHIKEY": "XYWFSMYUGPHGRN-SFYZADRCSA-N" + "SMILES": "N(C(=O)[C@@H](N)C(C)C)[C@@H](CCCNC(=O)N)C(=O)O", + "INCHIKEY": "AGGWFDNPHKLBBV-YUMQZZPRSA-N" }, { - "PQ_SYMBOL": "Hyp_Me", - "FULL_NAME": "(2S,4R)-4-methoxypyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Hyp(Me)", - "IUPAC": "(2S,4R)-4-methoxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "Val-Gly", + "FULL_NAME": "L-valylglycine", + "IUPAC_CONDENSED": "Val-Gly", + "IUPAC": "2-((1S)-1-amino-2-methylpropylcarbonylamino)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 145.15800000000002, - "LOGP": -0.5521, - "TPSA": 58.56, - "POPULARITY": 13, + "ANALOG": "Gly", + "MOL_WT": 174.2, + "LOGP": -0.8295000000000003, + "TPSA": 92.42, + "POPULARITY": 17.3, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](OC)C1)C(=O)O", - "INCHIKEY": "RNXKXUOGQKYKTH-UHNVWZDZSA-N" + "SMILES": "N(C(=O)[C@@H](N)C(C)C)CC(=O)O", + "INCHIKEY": "IOUPEELXVYPCPG-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Inp_4Ph_4F", - "FULL_NAME": "4-(4-fluorophenyl)piperidine-4-carboxylic acid", - "IUPAC_CONDENSED": "Inp(4-Ph(4-F))", - "IUPAC": "4-(4-fluorophenyl)piperidine-4-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Pro", - "MOL_WT": 223.24699999999999, - "LOGP": 1.5315, - "TPSA": 49.33, - "POPULARITY": 6.6, - "PROTECTED": "TRUE", - "SMILES": "N1CCC(CC1)(c2(ccc(F)cc2))C(=O)O", - "INCHIKEY": "QFHFMHREPUBQBP-UHFFFAOYSA-N" + "PQ_SYMBOL": "Val-NH2", + "FULL_NAME": "VALINYLAMINE", + "IUPAC_CONDENSED": "Val-NH2", + "IUPAC": "(2S)-2-amino-3-methylbutanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 116.164, + "LOGP": -0.5450000000000004, + "TPSA": 69.11, + "POPULARITY": 22.3, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(C)C)C(N)=O", + "INCHIKEY": "XDEHMKQLKPZERH-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "DL-hPip", - "FULL_NAME": "2-(piperidin-2-yl)acetic acid", - "IUPAC_CONDENSED": "DL-hPip", - "IUPAC": "2-(piperidin-2-yl)acetic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.6032, - "TPSA": 49.33, - "POPULARITY": 11.5, + "PQ_SYMBOL": "Val-OBn", + "FULL_NAME": "Valine benzyl ester", + "IUPAC_CONDENSED": "Val-OBn", + "IUPAC": "benzyl (2S)-2-amino-3-methylbutanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 207.273, + "LOGP": 1.7130999999999998, + "TPSA": 52.32000000000001, + "POPULARITY": 9.8, "PROTECTED": "TRUE", - "SMILES": "N1C(CCCC1)CC(=O)O", - "INCHIKEY": "PRNLNZMJMCUWNV-UHFFFAOYSA-N" + "SMILES": "N[C@@H](C(C)C)C(=O)OCc1ccccc1", + "INCHIKEY": "YIRBOOICRQFSOK-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Abu_pyrid3yl", - "FULL_NAME": "(S)-2-amino-4-(pyridin-3-yl)butanoic acid", - "IUPAC_CONDENSED": "Abu(pyrid-3-yl)", - "IUPAC": "(2S)-2-amino-4-(pyridin-3-yl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.207, - "LOGP": 0.42609999999999965, - "TPSA": 76.21, - "POPULARITY": 5.9, + "PQ_SYMBOL": "Val-OMe", + "FULL_NAME": "L-Valine methyl ester", + "IUPAC_CONDENSED": "Val-OMe", + "IUPAC": "methyl (2S)-2-amino-3-methylbutanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 131.17499999999998, + "LOGP": 0.14269999999999983, + "TPSA": 52.32000000000001, + "POPULARITY": 20.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cccnc1))C(=O)O", - "INCHIKEY": "DKDFDEKVGHBVIX-QMMMGPOBSA-N" + "SMILES": "N[C@@H](C(C)C)C(=O)OC", + "INCHIKEY": "CEMZBWPSKYISTN-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Abu_pyrid4yl", - "FULL_NAME": "(S)-2-amino-4-(pyridin-4-yl)butanoic acid", - "IUPAC_CONDENSED": "Abu(pyrid-4-yl)", - "IUPAC": "(2S)-2-amino-4-(pyridin-4-yl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.207, - "LOGP": 0.42609999999999965, - "TPSA": 76.21, - "POPULARITY": 7.5, + "PQ_SYMBOL": "Val-al", + "FULL_NAME": "(2S)-2-amino-3-methylbutanal", + "IUPAC_CONDENSED": "Val-al", + "IUPAC": "(2S)-2-amino-3-methylbutanal", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 101.14899999999999, + "LOGP": 0.16859999999999986, + "TPSA": 43.09, + "POPULARITY": 23.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccncc1))C(=O)O", - "INCHIKEY": "WHCQVPISOOTNON-QMMMGPOBSA-N" + "SMILES": "N[C@@H](C(C)C)C=O", + "INCHIKEY": "DVOFEOSDXAVUJD-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "hPhe_3CN", - "FULL_NAME": "(S)-2-amino-4-(3-cyanophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(3-CN)", - "IUPAC": "(2S)-2-amino-4-(3-(nitrilomethyl)phenyl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999998, - "LOGP": 0.9027799999999999, - "TPSA": 87.11, - "POPULARITY": 3.9, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cccc(C#N)c1))C(=O)O", - "INCHIKEY": "UHVSGOJXLBBKAN-JTQLQIEISA-N" + "PQ_SYMBOL": "Val-ol", + "FULL_NAME": "L-VALINOL", + "IUPAC_CONDENSED": "Val-ol", + "IUPAC": "(2S)-2-amino-3-methylbutan-1-ol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 103.16499999999999, + "LOGP": -0.0380000000000002, + "TPSA": 46.25, + "POPULARITY": 18.1, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(C)C)CO", + "INCHIKEY": "NWYYWIJOWOLJNR-RXMQYKEDSA-N" + }, + { + "PQ_SYMBOL": "Val-sulfamoyladenosine", + "FULL_NAME": "5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE", + "IUPAC_CONDENSED": "Val-sulfamoyladenosine", + "IUPAC": "9-((2R,3R,4S,5R)-5-(((1S)-1-amino-2-methylpropylcarbonylsulfamoyloxy)methyl)-3,4-dihydroxyoxolan-2-yl)-2,4,7,9-tetraazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 445.4580000000001, + "LOGP": -2.611399999999998, + "TPSA": 217.8, + "POPULARITY": 4.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(C)C)C(=O)NS(=O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n2c1ncnc(N)c1nc2", + "INCHIKEY": "TXCZGHBHNXNXMA-CYUGOOACSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4'-amino-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(4-NH2))", - "IUPAC": "(2S)-2-amino-3-(4-(4-aminophenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "Val_23dehydro", + "FULL_NAME": "Dehydrovaline", + "IUPAC_CONDENSED": "Val(2,3-dehydro)", + "IUPAC": "2-amino-3-methylbut-2-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 256.30499999999995, - "LOGP": 1.8902, - "TPSA": 89.34, - "POPULARITY": 4.5, + "ANALOG": "Val", + "MOL_WT": 115.13199999999998, + "LOGP": 0.32359999999999983, + "TPSA": 63.32000000000001, + "POPULARITY": 21.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(N)cc2)))C(=O)O", - "INCHIKEY": "NZPZPWPZATZTFX-AWEZNQCLSA-N" + "SMILES": "NC(=C(C)C)C(=O)O", + "INCHIKEY": "MNDXTFKURVNNSY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-Tyr_allyl", - "FULL_NAME": "(S)-3-(4-(allyloxy)phenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-Tyr(allyl)", - "IUPAC": "(2S)-2-(methylamino)-3-(4-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "Val_34dehydro", + "FULL_NAME": "(S)-2-amino-3-methylbut-3-enoic acid", + "IUPAC_CONDENSED": "Val(3,4-dehydro)", + "IUPAC": "(2S)-2-amino-3-methylbut-3-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 235.28299999999996, - "LOGP": 1.4665, - "TPSA": 58.56, - "POPULARITY": 6.4, + "ANALOG": "Val", + "MOL_WT": 115.13199999999998, + "LOGP": -0.0255999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(ccc(OCC=C)cc1))C(=O)O", - "INCHIKEY": "KPNYHJRQXIMURF-LBPRGKRZSA-N" + "SMILES": "N[C@@H](C(=C)C)C(=O)O", + "INCHIKEY": "CJNBBWGXTPGZRW-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Cys_benzhydryl_44diSOMe", - "FULL_NAME": "S-(bis(4-(methylsulfinyl)phenyl)methyl)-L-cysteine", - "IUPAC_CONDENSED": "Cys(benzhydryl(4,4-diS(O)Me))", - "IUPAC": "(2R)-2-amino-3-((bis(4-(methylsulfinyl)phenyl)methyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "Val_3OH", + "FULL_NAME": "3-Hydroxy-L-Valine", + "IUPAC_CONDENSED": "Val(3-OH)", + "IUPAC": "(2S)-2-amino-3-hydroxy-3-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 411.5700000000001, - "LOGP": 2.3959, - "TPSA": 97.46000000000001, - "POPULARITY": 2.7, + "ANALOG": "Val", + "MOL_WT": 133.147, + "LOGP": -0.8308000000000006, + "TPSA": 83.55, + "POPULARITY": 16.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSC(c1(ccc(cc1)S(=O)C))c2(ccc(cc2)S(=O)C))C(=O)O", - "INCHIKEY": "GSLUEVJBZOPUNZ-PICNDJGISA-N" + "SMILES": "N[C@@H](C(O)(C)C)C(=O)O", + "INCHIKEY": "LDRFQSZFVGJGGP-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "D-hArg_Me", - "FULL_NAME": "N6-(N-methylcarbamimidoyl)-D-lysine", - "IUPAC_CONDENSED": "D-hArg(Me)", - "IUPAC": "(2R)-2-amino-6-(((imino)(methylamino)methyl)amino)hexanoic acid", + "PQ_SYMBOL": "Val_3R4PO3H2", + "FULL_NAME": "(2S,3R)-2-amino-3-methyl-4-phosphonobutanoic acid", + "IUPAC_CONDENSED": "Val(3R-4-PO3H2)", + "IUPAC": "(2S,3R)-2-amino-3-(dihydroxyphosphorylmethyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 202.258, - "LOGP": -0.6876299999999986, - "TPSA": 111.23, - "POPULARITY": 3.9, + "ANALOG": "X", + "MOL_WT": 197.127, + "LOGP": -0.7879000000000003, + "TPSA": 120.85000000000001, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC(=N)NC)C(=O)O", - "INCHIKEY": "BISBENXUJVLWNC-ZCFIWIBFSA-N" + "SMILES": "N[C@@H]([C@@H](C)CP(=O)(O)O)C(=O)O", + "INCHIKEY": "WPXHNEBMGCFKFJ-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "NMe-Nva_53F", - "FULL_NAME": "(S)-5,5,5-trifluoro-2-(methylamino)pentanoic acid", - "IUPAC_CONDENSED": "Me-Nva(5-3F)", - "IUPAC": "(2S)-5,5,5-trifluoro-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "Val_6F", + "FULL_NAME": "4,4,4,4',4',4'-Hexafluoro-L-Valine", + "IUPAC_CONDENSED": "Val(6F)", + "IUPAC": "(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 185.145, - "LOGP": 1.0014999999999998, - "TPSA": 49.33, - "POPULARITY": 6.8, + "MOL_WT": 225.088, + "LOGP": 1.1391000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCC(F)(F)F)C(=O)O", - "INCHIKEY": "AJGZUPHBUSKPNJ-BYPYZUCNSA-N" + "SMILES": "N[C@@H](C(C(F)(F)F)C(F)(F)F)C(=O)O", + "INCHIKEY": "KRNSHCKTGFAMPQ-SFOWXEAESA-N" }, { - "PQ_SYMBOL": "bhGlu_Oallyl", - "FULL_NAME": "(S)-6-(allyloxy)-3-amino-6-oxohexanoic acid", - "IUPAC_CONDENSED": "bhGlu(Oallyl)", - "IUPAC": "(3S)-3-amino-5-(((prop-2-en-1-yl)oxy)carbonyl)pentanoic acid", + "PQ_SYMBOL": "Val_vinyl", + "FULL_NAME": "(2S)-2-amino-3,3-dimethylpent-4-enoic acid", + "IUPAC_CONDENSED": "Val(vinyl)", + "IUPAC": "(2S)-2-amino-3,3-dimethylpent-4-enoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Glu", - "MOL_WT": 201.22199999999995, - "LOGP": 0.29779999999999957, - "TPSA": 89.62000000000002, - "POPULARITY": 3.1, + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 143.18599999999998, + "LOGP": 0.6105, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)OCC=C)CC(=O)O", - "INCHIKEY": "ZGRYWNXDCVYFFC-ZETCQYMHSA-N" + "SMILES": "N[C@@H](C(C)(C)C=C)C(=O)O", + "INCHIKEY": "WRAGCAJADTYGOO-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Lys_EtO2H", - "FULL_NAME": "N6-(carboxymethyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(EtO2H)", - "IUPAC": "(2S)-2-amino-6-((2-hydroxy-2-oxoethyl)amino)hexanoic acid", + "PQ_SYMBOL": "W", + "FULL_NAME": "L-Tryptophan", + "IUPAC_CONDENSED": "Trp", + "IUPAC": "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 204.226, - "LOGP": -0.7571999999999992, - "TPSA": 112.64999999999999, - "POPULARITY": 6.7, + "ANALOG": "Trp", + "MOL_WT": 204.22899999999998, + "LOGP": 1.1223000000000003, + "TPSA": 79.11, + "POPULARITY": 93.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNCC(=O)O)C(=O)O", - "INCHIKEY": "NUXSIDPKKIEIMI-LURJTMIESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "QIVBCDIJIAJPQS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "aMeSer_allyl", - "FULL_NAME": "(S)-3-(allyloxy)-2-amino-2-methylpropanoic acid", - "IUPAC_CONDENSED": "aMeSer(allyl)", - "IUPAC": "(2S)-2-amino-2-(((prop-2-en-1-yl)oxy)methyl)propanoic acid", + "PQ_SYMBOL": "Y", + "FULL_NAME": "L-Tyrosine", + "IUPAC_CONDENSED": "Tyr", + "IUPAC": "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 159.185, - "LOGP": -0.009000000000000397, - "TPSA": 72.55, - "POPULARITY": 4.4, + "ANALOG": "Tyr", + "MOL_WT": 181.19099999999997, + "LOGP": 0.3466, + "TPSA": 83.55, + "POPULARITY": 96.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(COCC=C)C(=O)O", - "INCHIKEY": "OFYKOCUXLKQTLH-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)cc1))C(=O)O", + "INCHIKEY": "OUYCCCASQSFEME-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Gly_CF3_Me", - "FULL_NAME": "(R)-2-amino-3,3,3-trifluoro-2-methylpropanoic acid", - "IUPAC_CONDENSED": "D-Gly(CF3,Me)", - "IUPAC": "(2R)-2-amino-2-(trifluoromethyl)propanoic acid", + "PQ_SYMBOL": "a2-carboxyethyla2-carboxyethylGaba", + "FULL_NAME": "4-amino-4-(2-carboxyethyl)heptanedioic acid", + "IUPAC_CONDENSED": "a2-carboxyethyla2-carboxyethylGaba", + "IUPAC": "4-amino-4-(3-hydroxy-3-oxopropyl)heptanedioic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 157.091, - "LOGP": 0.3506999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 5.4, + "CLASS": "gamma", + "ANALOG": "Glu", + "MOL_WT": 247.24699999999996, + "LOGP": 0.27829999999999927, + "TPSA": 137.92000000000002, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(C(F)(F)F)C(=O)O", - "INCHIKEY": "JBQBFDPQDFDHEC-GSVOUGTGSA-N" + "SMILES": "NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O", + "INCHIKEY": "UOPIUZMVWLTGPP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-acPrAla", - "FULL_NAME": "(R)-2-amino-2-cyclopropylpropanoic acid hydrate", - "IUPAC_CONDENSED": "D-acPrAla", - "IUPAC": "(2R)-2-amino-2-cyclopropylpropanoic acid", + "PQ_SYMBOL": "aBnGaba", + "FULL_NAME": "(S)-4-amino-5-phenylpentanoic acid", + "IUPAC_CONDENSED": "aBnGaba", + "IUPAC": "(4S)-4-amino-5-phenylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, + "CLASS": "gamma", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999992, + "LOGP": 1.4212, "TPSA": 63.32000000000001, - "POPULARITY": 6.4, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(C1(CC1))C(=O)O", - "INCHIKEY": "VRFYYCFVOBCXDL-ZCFIWIBFSA-N" + "SMILES": "N[C@H](Cc1(ccccc1))CCC(=O)O", + "INCHIKEY": "URBAOHLJWLYLQE-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_4CH2OPiv", - "FULL_NAME": "(S)-2-amino-3-(4-((pivaloyloxy)methyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-CH2OPiv)", - "IUPAC": "(2S)-2-amino-3-(4-((tert-butylcarbonyloxy)methyl)phenyl)propanoic acid", + "PQ_SYMBOL": "aBnGaba_3ROH", + "FULL_NAME": "gamma-amino-beta-hydroxybenzenepentanoic acid", + "IUPAC_CONDENSED": "aBnGaba(3R-OH)", + "IUPAC": "(3R,4S)-4-amino-3-hydroxy-5-phenylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "gamma", "ANALOG": "Phe", - "MOL_WT": 279.33599999999996, - "LOGP": 1.7303000000000002, - "TPSA": 89.62, - "POPULARITY": 2.3, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)COC(=O)C(C)(C)C))C(=O)O", - "INCHIKEY": "PXBDSBSSXOLMHK-LBPRGKRZSA-N" + "MOL_WT": 209.24499999999995, + "LOGP": 0.3920000000000001, + "TPSA": 83.55, + "POPULARITY": 4.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](Cc1(ccccc1))[C@H](O)CC(=O)O", + "INCHIKEY": "JAJQQUQHMLWDFB-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "Phe_3MeNH2", - "FULL_NAME": "(S)-2-amino-3-(3-(aminomethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-MeNH2)", - "IUPAC": "(2S)-2-amino-3-(3-(aminomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "aBnGaba_3SOH", + "FULL_NAME": "(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoic acid", + "IUPAC_CONDENSED": "aBnGaba(3S-OH)", + "IUPAC": "(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "gamma", "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.09970000000000018, - "TPSA": 89.34, + "MOL_WT": 209.24499999999995, + "LOGP": 0.3920000000000001, + "TPSA": 83.55, "POPULARITY": 9.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)CN))C(=O)O", - "INCHIKEY": "YBVDQQQEPCEKPR-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(ccccc1))[C@@H](O)CC(=O)O", + "INCHIKEY": "JAJQQUQHMLWDFB-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "Pro_4Rallyl", - "FULL_NAME": "(2S,4R)-4-allylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(4R-allyl)", - "IUPAC": "(2S,4R)-4-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "aBnPro", + "FULL_NAME": "(S)-2-benzylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aBnPro", + "IUPAC": "(2S)-2-benzylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 155.197, - "LOGP": 0.6251999999999998, + "MOL_WT": 205.257, + "LOGP": 1.4359, "TPSA": 49.33, - "POPULARITY": 5.8, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](CC=C)C1)C(=O)O", - "INCHIKEY": "JMWRIQIIDLNILM-RQJHMYQMSA-N" + "SMILES": "N1[C@@](CCC1)(Cc2(ccccc2))C(=O)O", + "INCHIKEY": "LIHLFIASPODZOB-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh_4F", - "FULL_NAME": "(2S,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(4-F))", - "IUPAC": "(2S,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid", + "PQ_SYMBOL": "aBuGaba_3SOH", + "FULL_NAME": "(3S,4S,5S)-4-amino-3-hydroxy-5-methylheptanoic acid", + "IUPAC_CONDENSED": "aBuGaba(3S-OH)", + "IUPAC": "(3S,4S,5S)-4-amino-3-hydroxy-5-methylheptanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 199.18099999999998, - "LOGP": 0.2710000000000002, + "CLASS": "gamma", + "ANALOG": "Ile", + "MOL_WT": 175.22799999999998, + "LOGP": 0.19539999999999957, "TPSA": 83.55, - "POPULARITY": 4.9, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(F)cc1))[C@H](O)C(=O)O", - "INCHIKEY": "MGNTZYNDHDKPQD-YUMQZZPRSA-N" + "SMILES": "N[C@@H]([C@@H](C)CC)[C@@H](O)CC(=O)O", + "INCHIKEY": "NUOADXFOULDPJQ-HAFWLYHUSA-N" }, { - "PQ_SYMBOL": "bAla_3REt", - "FULL_NAME": "(R)-3-aminopentanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Et)", - "IUPAC": "(3R)-3-aminopentanoic acid", + "PQ_SYMBOL": "aBuNH2Gaba", + "FULL_NAME": "(S)-4,8-diaminooctanoic acid", + "IUPAC_CONDENSED": "aBuNH2Gaba", + "IUPAC": "(4S)-4,8-diaminooctanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 16.1, + "CLASS": "gamma", + "ANALOG": "Lys", + "MOL_WT": 174.244, + "LOGP": 0.30749999999999944, + "TPSA": 89.34, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC)CC(=O)O", - "INCHIKEY": "QFRURJKLPJVRQY-SCSAIBSYSA-N" + "SMILES": "N[C@@H](CCCCN)CCC(=O)O", + "INCHIKEY": "PJBIRKFNLCOMSB-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh_3Me", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(m-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(3-Me))", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "aCF3Pro", + "FULL_NAME": "(2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aCF3Pro", + "IUPAC": "(2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 183.129, + "LOGP": 0.7554999999999998, + "TPSA": 49.33, + "POPULARITY": 5.3, + "PROTECTED": "TRUE", + "SMILES": "N1[C@](CCC1)(C(F)(F)F)C(=O)O", + "INCHIKEY": "JOMHNFHOGGKSIM-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "aCF3bPro_R_2R", + "FULL_NAME": "(2R,3R)-2-Trifluoromethyl-pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aCF3bPro(R,2R)", + "IUPAC": "(2R,3R)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 195.218, - "LOGP": 0.44032000000000004, - "TPSA": 83.55, - "POPULARITY": 3.8, + "MOL_WT": 183.129, + "LOGP": 0.6113999999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(C)c1))[C@H](O)C(=O)O", - "INCHIKEY": "ALZYDSFTANAOHF-IUCAKERBSA-N" + "SMILES": "N1[C@@H](C(F)(F)F)[C@@H](CC1)C(=O)O", + "INCHIKEY": "ZNSRLKAYJUJFGW-QWWZWVQMSA-N" }, { - "PQ_SYMBOL": "D-Ala_4piperidyl", - "FULL_NAME": "(R)-2-amino-3-(piperidin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "D-Ala(4-piperidyl)", - "IUPAC": "(2R)-2-amino-3-(piperidin-4-yl)propanoic acid", + "PQ_SYMBOL": "aCF3bPro_R_2S", + "FULL_NAME": "(2S,3R)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aCF3bPro(R,2S)", + "IUPAC": "(2S,3R)-2-(trifluoromethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 172.228, - "LOGP": -0.21200000000000047, - "TPSA": 75.35, - "POPULARITY": 5.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 183.129, + "LOGP": 0.6113999999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC1(CCNCC1))C(=O)O", - "INCHIKEY": "VVDNQYDGDFYGMM-SSDOTTSWSA-N" + "SMILES": "N1[C@H](C(F)(F)F)[C@@H](CC1)C(=O)O", + "INCHIKEY": "ZNSRLKAYJUJFGW-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "hTyr_CF3", - "FULL_NAME": "(S)-2-amino-4-(4-(trifluoromethoxy)phenyl)butanoic acid", - "IUPAC_CONDENSED": "hTyr(CF3)", - "IUPAC": "(2S)-2-amino-4-(4-((trifluoromethyl)oxy)phenyl)butanoic acid", + "PQ_SYMBOL": "aCH2CH2SMeGaba_3SOH", + "FULL_NAME": "(3S,4S)-4-amino-3-hydroxy-6-(methylsulfanyl)hexanoic acid", + "IUPAC_CONDENSED": "aCH2CH2SMeGaba(3S-OH)", + "IUPAC": "(3S,4S)-4-amino-3-hydroxy-6-methylsulfanylhexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 263.2149999999999, - "LOGP": 1.9297, - "TPSA": 72.55, - "POPULARITY": 3.2, + "CLASS": "gamma", + "ANALOG": "Met", + "MOL_WT": 193.26799999999997, + "LOGP": -0.09760000000000063, + "TPSA": 83.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccc(OC(F)(F)F)cc1))C(=O)O", - "INCHIKEY": "QIVLRGSCOXBFIB-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCSC)[C@@H](O)CC(=O)O", + "INCHIKEY": "WISWCUMXFLIPIS-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "hPhe_2Me", - "FULL_NAME": "(S)-2-amino-4-(o-tolyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(2-Me)", - "IUPAC": "(2S)-2-amino-4-(2-methylphenyl)butanoic acid", + "PQ_SYMBOL": "aCH2cHexGaba_3SOH", + "FULL_NAME": "4-Amino-5-cyclohexyl-3-hydroxy-pentanoic acid", + "IUPAC_CONDENSED": "aCH2cHexGaba(3S-OH)", + "IUPAC": "(3S,4S)-4-amino-5-cyclohexyl-3-hydroxypentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.3395199999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 8.1, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 215.293, + "LOGP": 1.1196999999999997, + "TPSA": 83.55, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccccc1C))C(=O)O", - "INCHIKEY": "UIINSJBTFLRMLY-JTQLQIEISA-N" + "SMILES": "N[C@@H](CC1(CCCCC1))[C@@H](O)CC(=O)O", + "INCHIKEY": "UQWNNUPJBDWRHC-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "hPhe_2OCF3", - "FULL_NAME": "(S)-2-amino-4-(2-(trifluoromethoxy)phenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(2-OCF3)", - "IUPAC": "(2S)-2-amino-4-(2-((trifluoromethyl)oxy)phenyl)butanoic acid", + "PQ_SYMBOL": "aCONH2Gaba", + "FULL_NAME": "Isoglutamine", + "IUPAC_CONDENSED": "aCONH2Gaba", + "IUPAC": "(4S)-4-amino-4-carbamoylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 263.2149999999999, - "LOGP": 1.9297, - "TPSA": 72.55, - "POPULARITY": 2.7, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 146.14600000000002, + "LOGP": -1.3362000000000005, + "TPSA": 106.41000000000001, + "POPULARITY": 27.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccccc1OC(F)(F)F))C(=O)O", - "INCHIKEY": "AKBSJHPDJHJGOW-QMMMGPOBSA-N" + "SMILES": "N[C@H](C(=O)N)CCC(=O)O", + "INCHIKEY": "AEFLONBTGZFSGQ-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Phe_3ethynyl", - "FULL_NAME": "(S)-2-amino-3-(3-ethynylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-ethynyl)", - "IUPAC": "(2S)-2-amino-3-(3-(ethynyl)phenyl)propanoic acid", + "PQ_SYMBOL": "aCONHPh4-NO2Gaba", + "FULL_NAME": "(4S)-4-Amino-5-[(4-nitrophenyl)amino]-5-oxopentanoic acid", + "IUPAC_CONDENSED": "aCONHPh(4-NO2)Gaba", + "IUPAC": "(4S)-4-amino-5-(4-nitroanilino)-5-oxopentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 189.21399999999997, - "LOGP": 0.6223000000000001, - "TPSA": 63.32000000000001, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 267.24099999999993, + "LOGP": 0.7253999999999998, + "TPSA": 135.56, "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C#C)c1))C(=O)O", - "INCHIKEY": "XHBJLKMBAFTWJD-JTQLQIEISA-N" + "SMILES": "N[C@H](C(=O)Nc1(ccc(cc1)[N+](=O)[O-]))CCC(=O)O", + "INCHIKEY": "JXQXNQKTUGNZLD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-aMeDip", - "FULL_NAME": "(R)-2-amino-2-methyl-3,3-diphenylpropanoic acid", - "IUPAC_CONDENSED": "D-aMeDip", - "IUPAC": "(2R)-2-amino-2-(diphenylmethyl)propanoic acid", + "PQ_SYMBOL": "aCbz4-NH2Gaba", + "FULL_NAME": "(S)-4-amino-5-((4-aminobenzyl)oxy)-5-oxopentanoic acid", + "IUPAC_CONDENSED": "aCbz(4-NH2)Gaba", + "IUPAC": "(4S)-4-amino-4-((((4-aminophenyl)methyl)oxy)carbonyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 255.317, - "LOGP": 2.6205000000000007, - "TPSA": 63.32000000000001, - "POPULARITY": 3.3, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 252.26999999999995, + "LOGP": 0.5040999999999991, + "TPSA": 115.64, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(C(c1(ccccc1))c2(ccccc2))C(=O)O", - "INCHIKEY": "ASPQQADBNNQZME-MRXNPFEDSA-N" + "SMILES": "N[C@H](C(=O)OCc1(ccc(N)cc1))CCC(=O)O", + "INCHIKEY": "JFYMDVPMPMTFKA-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "homoPip", - "FULL_NAME": "(S)-azepane-2-carboxylic acid", - "IUPAC_CONDENSED": "homoPip", - "IUPAC": "(2S)-1-azacycloheptane-2-carboxylic acid", + "PQ_SYMBOL": "aEtPro", + "FULL_NAME": "(S)-2-Ethylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aEtPro", + "IUPAC": "(2S)-2-ethylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", "MOL_WT": 143.186, "LOGP": 0.6032, "TPSA": 49.33, - "POPULARITY": 7, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CCCCC1)C(=O)O", - "INCHIKEY": "OPFURXRZISKMJV-LURJTMIESA-N" + "SMILES": "N1[C@@](CC)(CCC1)C(=O)O", + "INCHIKEY": "XLWGHTVXGZCNKN-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Aad_CO2H", - "FULL_NAME": "(S)-4-aminobutane-1,1,4-tricarboxylic acid", - "IUPAC_CONDENSED": "Aad(CO2H)", - "IUPAC": "(2S)-2-amino-5-carboxyhexanedioic acid", + "PQ_SYMBOL": "aEtbPro", + "FULL_NAME": "2-Ethylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aEtbPro", + "IUPAC": "2-ethylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 205.16599999999997, - "LOGP": -1.0360999999999987, - "TPSA": 137.92000000000002, - "POPULARITY": 4.3, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 10.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(C(=O)O)C(=O)O)C(=O)O", - "INCHIKEY": "BSEWAJVZTJXACR-BYPYZUCNSA-N" + "SMILES": "N1C(CC)C(CC1)C(=O)O", + "INCHIKEY": "PXLUEXMNBAAHQI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_2CO2H", - "FULL_NAME": "(S)-4'-(2-amino-2-carboxyethyl)-[1,1'-biphenyl]-2-carboxylic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(2-CO2H))", - "IUPAC": "2-(4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl)benzoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 285.299, - "LOGP": 2.0062, - "TPSA": 100.62000000000002, - "POPULARITY": 3.4, + "PQ_SYMBOL": "aGuanidino-Ala", + "FULL_NAME": "(2S)-2-(diaminomethylideneamino)propanoic acid", + "IUPAC_CONDENSED": "aGuanidino-Ala", + "IUPAC": "(2S)-2-((diaminomethylidene)amino)propanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 131.135, + "LOGP": -1.2670999999999997, + "TPSA": 101.7, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2C(=O)O)))C(=O)O", - "INCHIKEY": "PBGUUDQWSBFDJM-AWEZNQCLSA-N" + "SMILES": "NC(N)=N[C@@H](C)C(=O)O", + "INCHIKEY": "DVNFLGLGNLXITH-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_3CO2H", - "FULL_NAME": "(S)-4'-(2-amino-2-carboxyethyl)-[1,1'-biphenyl]-3-carboxylic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(3-CO2H))", - "IUPAC": "3-(4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl)benzoic acid", + "PQ_SYMBOL": "aHyp", + "FULL_NAME": "cis-4-Hydroxy-L-proline", + "IUPAC_CONDENSED": "aHyp", + "IUPAC": "(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 285.299, - "LOGP": 2.0062, - "TPSA": 100.62000000000002, - "POPULARITY": 4.1, + "ANALOG": "Pro", + "MOL_WT": 131.131, + "LOGP": -1.2062000000000004, + "TPSA": 69.56, + "POPULARITY": 29.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(c2)C(=O)O)))C(=O)O", - "INCHIKEY": "JQKOMNVRHCDMFH-AWEZNQCLSA-N" + "SMILES": "N1[C@@H](C[C@H](O)C1)C(=O)O", + "INCHIKEY": "PMMYEEVYMWASQN-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Ala_7OMe2oxochromenyl", - "FULL_NAME": "(S)-2-amino-3-(7-methoxy-2-oxo-2H-chromen-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(7-OMe-2-oxochromenyl)", - "IUPAC": "(2S)-2-amino-3-(9-methoxy-3-oxo-2-oxabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-5-yl)propanoic acid", + "PQ_SYMBOL": "aHyp_4SCF3", + "FULL_NAME": "(2S,4S)-4-Hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aHyp(4S-CF3)", + "IUPAC": "(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 263.24899999999997, - "LOGP": 0.7560000000000002, - "TPSA": 102.76, - "POPULARITY": 4.5, + "ANALOG": "Pro", + "MOL_WT": 199.128, + "LOGP": -0.2737000000000001, + "TPSA": 69.56, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cc(=O)oc1(cc(OC)ccc12)))C(=O)O", - "INCHIKEY": "IOHUIWNMQPWOAX-JTQLQIEISA-N" + "SMILES": "N1[C@@H](C[C@](O)(C1)C(F)(F)F)C(=O)O", + "INCHIKEY": "MMPKIKNVXAVLQW-UCORVYFPSA-N" }, { - "PQ_SYMBOL": "Tyr_26diF", - "FULL_NAME": "(S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(2,6-diF)", - "IUPAC": "(2S)-2-amino-3-(2,6-difluoro-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "aHyp_4piperidyl", + "FULL_NAME": "aHyp(4-piperidyl)", + "IUPAC_CONDENSED": "aHyp(4-piperidyl)", + "IUPAC": "(2S,4S)-4-((piperidin-4-yl)oxy)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 217.17099999999996, - "LOGP": 0.6248, - "TPSA": 83.55, - "POPULARITY": 5.6, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(F)cc(O)cc1F))C(=O)O", - "INCHIKEY": "GXXSRPQBOBZVBN-QMMMGPOBSA-N" - }, - { - "PQ_SYMBOL": "bAla_3RCHF2", - "FULL_NAME": "(S)-3-amino-4,4-difluorobutanoic acid", - "IUPAC_CONDENSED": "bAla(3R-CHF2)", - "IUPAC": "(3S)-3-amino-4,4-difluorobutanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 139.101, - "LOGP": 0.05350000000000005, - "TPSA": 63.32000000000001, - "POPULARITY": 5.3, + "ANALOG": "Pro", + "MOL_WT": 214.26499999999996, + "LOGP": -0.42989999999999934, + "TPSA": 70.59, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(F)F)CC(=O)O", - "INCHIKEY": "OLFYIMZVBDNOOK-REOHCLBHSA-N" + "SMILES": "N2[C@@H](C[C@H](OC1(CCNCC1))C2)C(=O)O", + "INCHIKEY": "NBQNNKGFNNZOAL-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "Nva_Ph_35diF", - "FULL_NAME": "(S)-2-amino-5-(3,5-difluorophenyl)pentanoic acid", - "IUPAC_CONDENSED": "Nva(Ph(3,5-diF))", - "IUPAC": "(2S)-2-amino-5-(3,5-difluorophenyl)pentanoic acid", + "PQ_SYMBOL": "aHyp_Bn", + "FULL_NAME": "(4S)-4-(Benzyloxy)-L-proline", + "IUPAC_CONDENSED": "aHyp(Bn)", + "IUPAC": "(2S,4S)-4-benzyloxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 229.226, - "LOGP": 1.6994, - "TPSA": 63.32000000000001, - "POPULARITY": 5.2, + "ANALOG": "Pro", + "MOL_WT": 221.256, + "LOGP": 1.0182999999999998, + "TPSA": 58.56, + "POPULARITY": 9.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCc1(cc(F)cc(F)c1))C(=O)O", - "INCHIKEY": "LIQASHMIOKGFMY-JTQLQIEISA-N" + "SMILES": "N2[C@@H](C[C@H](OCc1(ccccc1))C2)C(=O)O", + "INCHIKEY": "RJFJRYVMVNICCP-QWRGUYRKSA-N" }, { - "PQ_SYMBOL": "NMe-Nle_but3enyl", - "FULL_NAME": "(2S)-2-(methylamino)dec-9-enoic acid", - "IUPAC_CONDENSED": "Me-Nle(but-3-enyl)", - "IUPAC": "(2S)-2-(methylamino)dec-9-enoic acid", + "PQ_SYMBOL": "aHyp_Bn_2Cl", + "FULL_NAME": "(2S,4S)-4-[(2-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aHyp(Bn(2-Cl))", + "IUPAC": "(2S,4S)-4-[(2-chlorophenyl)methoxy]pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 199.294, - "LOGP": 2.1856, - "TPSA": 49.33, - "POPULARITY": 7.1, + "ANALOG": "Pro", + "MOL_WT": 255.701, + "LOGP": 1.6717, + "TPSA": 58.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCCCCCC=C)C(=O)O", - "INCHIKEY": "FKFFHGSQSDCSLG-JTQLQIEISA-N" + "SMILES": "N2[C@@H](C[C@H](OCc1(ccccc1Cl))C2)C(=O)O", + "INCHIKEY": "AEBZJUSOMHHCMY-ONGXEEELSA-N" }, { - "PQ_SYMBOL": "N_3carboxypropyl-G", - "FULL_NAME": "4-((carboxymethyl)amino)butanoic acid", - "IUPAC_CONDENSED": "3-carboxypropyl-Gly", - "IUPAC": "4-((2-hydroxy-2-oxoethyl)amino)butanoic acid", + "PQ_SYMBOL": "aHyp_CHF2", + "FULL_NAME": "(2S,4S)-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aHyp(CHF2)", + "IUPAC": "(2S,4S)-4-((difluoromethyl)oxy)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 161.15699999999998, - "LOGP": -0.4746000000000002, - "TPSA": 86.63000000000001, - "POPULARITY": 13.4, + "ANALOG": "Pro", + "MOL_WT": 181.138, + "LOGP": 0.0406999999999999, + "TPSA": 58.56, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N(CCCC(=O)O)CC(=O)O", - "INCHIKEY": "LORSKKAGSYQQSO-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](C[C@H](OC(F)F)C1)C(=O)O", + "INCHIKEY": "YYWVQGXOBZCIRD-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "NtBuCH2-G", - "FULL_NAME": "neopentylglycine", - "IUPAC_CONDENSED": "tBuCH2-Gly", - "IUPAC": "2-((2,2-dimethylpropyl)amino)acetic acid", + "PQ_SYMBOL": "aHyp_Me", + "FULL_NAME": "(2S,4S)-4-methoxypyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aHyp(Me)", + "IUPAC": "(2S,4S)-4-methoxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 145.202, - "LOGP": 0.7066999999999999, - "TPSA": 49.33, - "POPULARITY": 14.2, + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5521, + "TPSA": 58.56, + "POPULARITY": 11.7, "PROTECTED": "TRUE", - "SMILES": "N(CC(C)(C)C)CC(=O)O", - "INCHIKEY": "ITYQPPZZOYSACT-UHFFFAOYSA-N" + "SMILES": "N1[C@@H](C[C@H](OC)C1)C(=O)O", + "INCHIKEY": "RNXKXUOGQKYKTH-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Cha_72F", - "FULL_NAME": "(S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid", - "IUPAC_CONDENSED": "Cha(7-2F)", - "IUPAC": "(2S)-2-amino-3-(4,4-difluorocyclohexyl)propanoic acid", + "PQ_SYMBOL": "aHyp_Ph", + "FULL_NAME": "(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aHyp(Ph)", + "IUPAC": "(2S,4S)-4-phenoxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 207.21999999999997, - "LOGP": 1.6139000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 6.4, + "ANALOG": "Pro", + "MOL_WT": 207.22899999999998, + "LOGP": 0.8805000000000001, + "TPSA": 58.56, + "POPULARITY": 9.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC1(CCC(F)(F)CC1))C(=O)O", - "INCHIKEY": "LXHJNUVCXGOEQF-ZETCQYMHSA-N" + "SMILES": "N2[C@@H](C[C@H](Oc1(ccccc1))C2)C(=O)O", + "INCHIKEY": "RWSHAZYNUOFZMI-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "D-Ala_benzothiazol2yl", - "FULL_NAME": "(R)-2-amino-3-(benzo[d]thiazol-2-yl)propanoic acid", - "IUPAC_CONDENSED": "D-Ala(benzothiazol-2-yl)", - "IUPAC": "(2R)-2-amino-3-(benzothiazol-2-yl)propanoic acid", + "PQ_SYMBOL": "aHyp_Ph_4I", + "FULL_NAME": "(2S,4S)-4-(4-iodophenoxy)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aHyp(Ph(4-I))", + "IUPAC": "(2S,4S)-4-(4-iodophenoxy)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 222.26899999999998, - "LOGP": 1.2507000000000001, - "TPSA": 76.21, - "POPULARITY": 3.7, + "ANALOG": "Pro", + "MOL_WT": 333.12500000000006, + "LOGP": 1.4851, + "TPSA": 58.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(nc1(ccccc1s2)))C(=O)O", - "INCHIKEY": "DNDVHMGBCGSRIY-ZCFIWIBFSA-N" + "SMILES": "N2[C@@H](C[C@H](Oc1(ccc(I)cc1))C2)C(=O)O", + "INCHIKEY": "QHDTYXVHDXZMJV-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "NMe-Cys_MeNH2", - "FULL_NAME": "S-(aminomethyl)-N-methyl-L-cysteine", - "IUPAC_CONDENSED": "Me-Cys(MeNH2)", - "IUPAC": "(2R)-3-(aminomethylsulfanyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "aHyp_amino", + "FULL_NAME": "(2S,4S)-4-(Aminooxy)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aHyp(amino)", + "IUPAC": "(2S,4S)-4-aminooxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 164.23000000000002, - "LOGP": -0.6915999999999995, - "TPSA": 75.35, - "POPULARITY": 6.4, + "ANALOG": "Pro", + "MOL_WT": 146.14600000000002, + "LOGP": -1.3081999999999998, + "TPSA": 84.58, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CSCN)C(=O)O", - "INCHIKEY": "DQVDELJPSHVLHM-BYPYZUCNSA-N" + "SMILES": "N1[C@@H](C[C@H](ON)C1)C(=O)O", + "INCHIKEY": "CFHRFEWVIOURLB-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Ser_cBu", - "FULL_NAME": "O-cyclobutyl-L-serine", - "IUPAC_CONDENSED": "Ser(cBu)", - "IUPAC": "(2S)-2-amino-3-(cyclobutoxy)propanoic acid", + "PQ_SYMBOL": "aHyp_cHex", + "FULL_NAME": "O=C(O)[C@@H]1C[C@H](OC2CCCCC2)CN1", + "IUPAC_CONDENSED": "aHyp(cHex)", + "IUPAC": "(2S,4S)-4-(cyclohexyloxy)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 159.185, - "LOGP": -0.03260000000000046, - "TPSA": 72.55, - "POPULARITY": 4.2, + "ANALOG": "Pro", + "MOL_WT": 213.27699999999996, + "LOGP": 1.1507999999999996, + "TPSA": 58.56, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC1(CCC1))C(=O)O", - "INCHIKEY": "IYHHNZMURDQCNV-LURJTMIESA-N" + "SMILES": "N2[C@@H](C[C@H](OC1(CCCCC1))C2)C(=O)O", + "INCHIKEY": "ABHXQYBHDDVLPC-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "Ser_CH2cHex", - "FULL_NAME": "O-(cyclohexylmethyl)-L-serine", - "IUPAC_CONDENSED": "Ser(CH2cHex)", - "IUPAC": "(2S)-2-amino-3-(cyclohexylmethoxy)propanoic acid", + "PQ_SYMBOL": "aHyp_prop2ynyl", + "FULL_NAME": "(4S)-4-(prop-2-yn-1-yloxy)-L-proline", + "IUPAC_CONDENSED": "aHyp(prop-2-ynyl)", + "IUPAC": "(2S,4S)-4-prop-2-ynoxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 201.26599999999996, - "LOGP": 0.9951999999999996, - "TPSA": 72.55, - "POPULARITY": 4.8, + "ANALOG": "Pro", + "MOL_WT": 169.18, + "LOGP": -0.5487, + "TPSA": 58.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COCC1(CCCCC1))C(=O)O", - "INCHIKEY": "GPAONAQVNZKTIE-VIFPVBQESA-N" + "SMILES": "N1[C@@H](C[C@H](OCC#C)C1)C(=O)O", + "INCHIKEY": "ZXFXGGZFTHVWKF-BQBZGAKWSA-N" }, { - "PQ_SYMBOL": "Lys_N62Abz", - "FULL_NAME": "N6-(2-aminobenzoyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(N6-2Abz)", - "IUPAC": "(2S)-2-amino-6-(2-aminophenylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "aHyp_pyrid4yl", + "FULL_NAME": "(2S,4S)-4-(pyridin-4-yloxy)pyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aHyp(pyrid-4-yl)", + "IUPAC": "(2S,4S)-4-((pyridin-4-yl)oxy)pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 265.3129999999999, - "LOGP": 0.5808, - "TPSA": 118.44000000000001, - "POPULARITY": 6.1, + "ANALOG": "Pro", + "MOL_WT": 208.21699999999998, + "LOGP": 0.2755, + "TPSA": 71.45, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)c1(ccccc1N))CCCC[C@H](N)C(=O)O", - "INCHIKEY": "XFEKVIYTYFYQPG-NSHDSACASA-N" + "SMILES": "N2[C@@H](C[C@H](Oc1(ccncc1))C2)C(=O)O", + "INCHIKEY": "YYSUHXTTYMDILY-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "NMe-Lys_ivDde", - "FULL_NAME": "(E)-N6-(1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)-N2-methyl-L-lysine", - "IUPAC_CONDENSED": "Me-Lys(ivDde)", - "IUPAC": "(2S)-6-(((1E)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)amino)-2-(methylamino)hexanoic acid", + "PQ_SYMBOL": "aIle", + "FULL_NAME": "Allo-L-Isoleucine, (2S,3R)-Isoleucine", + "IUPAC_CONDENSED": "aIle", + "IUPAC": "(2S,3R)-2-amino-3-methylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 366.5020000000002, - "LOGP": 3.5176000000000016, - "TPSA": 98.99000000000001, - "POPULARITY": 2.9, - "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCCC/N=C(\\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C(=O)O", - "INCHIKEY": "BZUOWDLXRSHVEH-UGHXVNEISA-N" - }, - { - "PQ_SYMBOL": "bAla_2REt", - "FULL_NAME": "(R)-2-(aminomethyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(2R-Et)", - "IUPAC": "(2R)-2-(aminomethyl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.05590000000000023, + "ANALOG": "Ile", + "MOL_WT": 131.175, + "LOGP": 0.44439999999999985, "TPSA": 63.32000000000001, - "POPULARITY": 17.3, + "POPULARITY": 43.9, "PROTECTED": "TRUE", - "SMILES": "NC[C@@H](CC)C(=O)O", - "INCHIKEY": "HBICVCPHTYGKKD-SCSAIBSYSA-N" + "SMILES": "N[C@@H]([C@H](C)CC)C(=O)O", + "INCHIKEY": "AGPKZVBTJJNPAG-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Nle_Ph", - "FULL_NAME": "(S)-2-amino-6-phenylhexanoic acid", - "IUPAC_CONDENSED": "Nle(Ph)", - "IUPAC": "(2S)-2-amino-6-phenylhexanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "aIle-OMe", + "FULL_NAME": "L-allo-Isoleucine methyl ester", + "IUPAC_CONDENSED": "aIle-OMe", + "IUPAC": "methyl (2S,3R)-2-amino-3-methylpentanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 207.273, - "LOGP": 1.8113000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 9, + "MOL_WT": 145.202, + "LOGP": 0.5327999999999997, + "TPSA": 52.32000000000001, + "POPULARITY": 9.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCc1(ccccc1))C(=O)O", - "INCHIKEY": "PZXDKILRPSNHBC-NSHDSACASA-N" + "SMILES": "N[C@@H]([C@H](C)CC)C(=O)OC", + "INCHIKEY": "YXMMTUJDQTVJEN-RITPCOANSA-N" }, { - "PQ_SYMBOL": "Gly_adamantyl", - "FULL_NAME": "(S)-2-(adamantan-1-yl)-2-aminoacetic acid", - "IUPAC_CONDENSED": "Gly(adamantyl)", - "IUPAC": "(2S)-2-(adamantan-1-yl)-2-aminoacetic acid", + "PQ_SYMBOL": "aIle_3Me", + "FULL_NAME": "3-Methyl-L-Alloisoleucine", + "IUPAC_CONDENSED": "aIle(3-Me)", + "IUPAC": "(2S)-2-amino-3,3-dimethylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 209.28899999999993, - "LOGP": 1.6147, + "ANALOG": "Val", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 7.5, + "POPULARITY": 18.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C32(CC1(CC(CC(C1)C2)C3)))C(=O)O", - "INCHIKEY": "NJRFVURYVWPLKB-PZLWRYNDSA-N" + "SMILES": "N[C@@H](C(C)(C)CC)C(=O)O", + "INCHIKEY": "AQIFZAKDNFZWND-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Asu_Oallyl", - "FULL_NAME": "(S)-8-(allyloxy)-2-amino-8-oxooctanoic acid", - "IUPAC_CONDENSED": "Asu(Oallyl)", - "IUPAC": "(2S)-2-amino-7-(((prop-2-en-1-yl)oxy)carbonyl)heptanoic acid", + "PQ_SYMBOL": "aMe2Nal", + "FULL_NAME": "(2S)-2-amino-2-methyl-3-(2-naphthyl)propanoic acid", + "IUPAC_CONDENSED": "aMe2Nal", + "IUPAC": "(2S)-2-amino-2-methyl-3-naphthalen-2-ylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 229.27599999999998, - "LOGP": 1.0779999999999998, - "TPSA": 89.62000000000002, - "POPULARITY": 3.6, + "ANALOG": "Phe", + "MOL_WT": 229.279, + "LOGP": 2.1843, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCCC(=O)OCC=C)C(=O)O", - "INCHIKEY": "QEAPIOKHHBBIOG-VIFPVBQESA-N" + "SMILES": "N[C@@](C)(Cc2(ccc1(ccccc1c2)))C(=O)O", + "INCHIKEY": "KHIAMTDWCDARAE-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "bAla_3Bu", - "FULL_NAME": "3-aminoheptanoic acid", - "IUPAC_CONDENSED": "bAla(3-Bu)", - "IUPAC": "3-aminoheptanoic acid", + "PQ_SYMBOL": "aMe5-Ava_5S", + "FULL_NAME": "(5S)-5-aminohexanoic acid", + "IUPAC_CONDENSED": "aMe5-Ava(5S)", + "IUPAC": "(5S)-5-aminohexanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 145.202, - "LOGP": 0.9785999999999997, + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 131.175, + "LOGP": 0.5884999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 14.4, + "POPULARITY": 15.3, "PROTECTED": "TRUE", - "SMILES": "NC(CCCC)CC(=O)O", - "INCHIKEY": "FUENJGFCFZKXBX-UHFFFAOYSA-N" + "SMILES": "N[C@@H](C)CCCC(=O)O", + "INCHIKEY": "IPCUHQYGWOKSLR-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "b2Ac6c", - "FULL_NAME": "1-(aminomethyl)cyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "b2Ac6c", - "IUPAC": "1-(aminomethyl)cyclohexanecarboxylic acid", + "PQ_SYMBOL": "aMeAad", + "FULL_NAME": "alpha-methyl-L-homoglutamic acid", + "IUPAC_CONDENSED": "aMeAad", + "IUPAC": "(2S)-2-amino-2-methylhexanedioic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 157.213, - "LOGP": 0.9802, - "TPSA": 63.32000000000001, - "POPULARITY": 10.3, + "MOL_WT": 175.184, + "LOGP": 0.04329999999999956, + "TPSA": 100.62000000000002, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "NCC1(CCCCC1)C(=O)O", - "INCHIKEY": "UAFHRUBCOQPFFM-UHFFFAOYSA-N" + "SMILES": "N[C@@](C)(CCCC(=O)O)C(=O)O", + "INCHIKEY": "RXHGRYUBJHFKKO-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Leu_45dehydro", - "FULL_NAME": "(R)-2-amino-4-methylpent-4-enoic acid", - "IUPAC_CONDENSED": "D-Leu(4,5-dehydro)", - "IUPAC": "(2R)-2-amino-4-methylpent-4-enoic acid", + "PQ_SYMBOL": "aMeAbu_vinyl", + "FULL_NAME": "(2S)-2-amino-2-methylhex-5-enoic acid", + "IUPAC_CONDENSED": "aMeAbu(vinyl)", + "IUPAC": "(2S)-2-amino-2-methylhex-5-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Leu", - "MOL_WT": 129.159, - "LOGP": 0.3645, + "MOL_WT": 143.186, + "LOGP": 0.7545999999999999, "TPSA": 63.32000000000001, - "POPULARITY": 8.1, + "POPULARITY": 12.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(=C)C)C(=O)O", - "INCHIKEY": "PABWDKROPVYJBH-RXMQYKEDSA-N" + "SMILES": "N[C@@](C)(CCC=C)C(=O)O", + "INCHIKEY": "OQVMALDNOMXRAP-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "NMe-D-Phe_3NH2", - "FULL_NAME": "(R)-3-(3-aminophenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-D-Phe(3-NH2)", - "IUPAC": "(2R)-3-(3-aminophenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "aMeArg", + "FULL_NAME": "alpha-Methyl-L-Arginine", + "IUPAC_CONDENSED": "aMeArg", + "IUPAC": "(2S)-2-amino-5-((diaminomethylidene)amino)-2-methylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.48389999999999983, - "TPSA": 75.35, - "POPULARITY": 6.2, + "ANALOG": "Arg", + "MOL_WT": 188.231, + "LOGP": -1.1579999999999986, + "TPSA": 127.71999999999998, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(cccc(N)c1))C(=O)O", - "INCHIKEY": "MUOSUOQGASLARH-SECBINFHSA-N" + "SMILES": "N[C@@](C)(CCCN=C(N)N)C(=O)O", + "INCHIKEY": "LKRMSSDDHQZQHJ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Tyr_EtNH2", - "FULL_NAME": "(S)-2-amino-3-(4-(2-aminoethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(EtNH2)", - "IUPAC": "(2S)-2-amino-3-(4-((2-aminoethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "aMeAsn", + "FULL_NAME": "alpha-methyl-L-asparagine", + "IUPAC_CONDENSED": "aMeAsn", + "IUPAC": "(2S)-2-amino-2-(2-amino-2-oxoethyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 224.25999999999996, - "LOGP": -0.021499999999999908, - "TPSA": 98.57000000000001, - "POPULARITY": 9.1, + "ANALOG": "Asn", + "MOL_WT": 146.14600000000002, + "LOGP": -1.336199999999999, + "TPSA": 106.41000000000001, + "POPULARITY": 10.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OCCN)cc1))C(=O)O", - "INCHIKEY": "YTTSZNIZRJUSDN-JTQLQIEISA-N" + "SMILES": "N[C@@](C)(CC(=O)N)C(=O)O", + "INCHIKEY": "XGKIMQBEEPDCSR-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "D-Tyr_EtNH2", - "FULL_NAME": "(R)-2-amino-3-(4-(2-aminoethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(EtNH2)", - "IUPAC": "(2R)-2-amino-3-(4-((2-aminoethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "aMeAsp", + "FULL_NAME": "alpha-methyl-L-aspartic acid", + "IUPAC_CONDENSED": "aMeAsp", + "IUPAC": "(2S)-2-amino-2-methylbutanedioic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 224.25999999999996, - "LOGP": -0.021499999999999908, - "TPSA": 98.57000000000001, - "POPULARITY": 4.9, + "ANALOG": "Asp", + "MOL_WT": 147.13, + "LOGP": -0.7368999999999997, + "TPSA": 100.62000000000002, + "POPULARITY": 11.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OCCN)cc1))C(=O)O", - "INCHIKEY": "YTTSZNIZRJUSDN-SNVBAGLBSA-N" + "SMILES": "N[C@@](C)(CC(=O)O)C(=O)O", + "INCHIKEY": "CWAYDJFPMMUKOI-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "hPro_4ROCO2H", - "FULL_NAME": "2-((2S,4R)-4-(carboxyoxy)pyrrolidin-2-yl)acetic acid", - "IUPAC_CONDENSED": "hPro(4R-OCO2H)", - "IUPAC": "(3R,5S)-5-(2-hydroxy-2-oxoethyl)pyrrolidin-3-yl hydrogen carbonate", + "PQ_SYMBOL": "aMeAze", + "FULL_NAME": "(2S)-2-methylazetidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aMeAze", + "IUPAC": "(2S)-2-methylazetidine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 189.16699999999997, - "LOGP": -0.1138000000000004, - "TPSA": 95.86, - "POPULARITY": 2.5, + "MOL_WT": 115.13199999999999, + "LOGP": -0.17700000000000032, + "TPSA": 49.33, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](OC(=O)O)C1)CC(=O)O", - "INCHIKEY": "SHPVYUXXJREYHW-CRCLSJGQSA-N" + "SMILES": "N1[C@@](C)(CC1)C(=O)O", + "INCHIKEY": "ADTSDDJGGMQTIE-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "D-aMePhe_25diF", - "FULL_NAME": "(R)-2-amino-3-(2,5-difluorophenyl)-2-methylpropanoic acid", - "IUPAC_CONDENSED": "D-aMePhe(2,5-diF)", - "IUPAC": "(2R)-2-amino-2-((2,5-difluorophenyl)methyl)propanoic acid", + "PQ_SYMBOL": "aMeCha", + "FULL_NAME": "(S)-2-amino-3-cyclohexyl-2-methylpropanoic acid", + "IUPAC_CONDENSED": "aMeCha", + "IUPAC": "(2S)-2-amino-2-(cyclohexylmethyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999998, - "LOGP": 1.3093, + "ANALOG": "Ala", + "MOL_WT": 185.267, + "LOGP": 1.7588, "TPSA": 63.32000000000001, - "POPULARITY": 3, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(Cc1(cc(F)ccc1F))C(=O)O", - "INCHIKEY": "KVCNBKXHLOATHI-SNVBAGLBSA-N" + "SMILES": "N[C@@](C)(CC1(CCCCC1))C(=O)O", + "INCHIKEY": "RAUJVFYNXLFAKY-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Q0003", - "FULL_NAME": "1-amino-15-oxo-4,7,10-trioxa-14-azaoctadecan-18-oic acid", - "IUPAC_CONDENSED": null, - "IUPAC": "3-((3-((2-((2-((3-aminopropyl)oxy)ethyl)oxy)ethyl)oxy)propyl)carbamoyl)propanoic acid", + "PQ_SYMBOL": "aMeCys", + "FULL_NAME": "2-methyl-L-cysteine", + "IUPAC_CONDENSED": "aMeCys", + "IUPAC": "(2R)-2-amino-2-(sulfanylmethyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Gly", - "MOL_WT": 320.386, - "LOGP": -0.24389999999999762, - "TPSA": 120.11, - "POPULARITY": 5.8, + "CLASS": "alpha", + "ANALOG": "Cys", + "MOL_WT": 135.188, + "LOGP": -0.28180000000000033, + "TPSA": 63.32000000000001, + "POPULARITY": 14.1, "PROTECTED": "TRUE", - "SMILES": "N(CCCOCCOCCOCCCN)C(=O)CCC(=O)O", - "INCHIKEY": "FRJNIHLOMXIQKH-UHFFFAOYSA-N" + "SMILES": "N[C@@](C)(CS)C(=O)O", + "INCHIKEY": "NZBONMFLYFGTAC-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Ac6c_4carbonyl", - "FULL_NAME": "1-amino-4-oxocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "Ac6c(4-carbonyl)", - "IUPAC": "1-amino-4-oxocyclohexanecarboxylic acid", + "PQ_SYMBOL": "aMeDab", + "FULL_NAME": "(S)-2,4-diamino-2-methylbutanoic acid", + "IUPAC_CONDENSED": "aMeDab", + "IUPAC": "(2S)-2,4-diamino-2-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 157.169, - "LOGP": -0.08840000000000053, - "TPSA": 80.39, - "POPULARITY": 6.3, + "MOL_WT": 132.163, + "LOGP": -0.8628, + "TPSA": 89.34, + "POPULARITY": 10.7, "PROTECTED": "TRUE", - "SMILES": "NC1(CCC(=O)CC1)C(=O)O", - "INCHIKEY": "CESXXYZXSIXCFU-UHFFFAOYSA-N" + "SMILES": "N[C@@](C)(CCN)C(=O)O", + "INCHIKEY": "CSFFOBGGUBKCFN-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "D-aBn4-OHGaba", - "FULL_NAME": "(R)-4-amino-5-(4-hydroxyphenyl)pentanoic acid", - "IUPAC_CONDENSED": "D-aBn(4-OH)Gaba", - "IUPAC": "(4R)-4-amino-5-(4-hydroxyphenyl)pentanoic acid", + "PQ_SYMBOL": "aMeDap", + "FULL_NAME": "(2S)-2,3-Diamino-2-methylpropanoic acid", + "IUPAC_CONDENSED": "aMeDap", + "IUPAC": "(2S)-2,3-diamino-2-methylpropanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999995, - "LOGP": 1.1268000000000002, - "TPSA": 83.55, - "POPULARITY": 6.6, + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 118.13599999999998, + "LOGP": -1.2528999999999997, + "TPSA": 89.34, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)cc1))CCC(=O)O", - "INCHIKEY": "VHWBYQPKMIHOSS-SECBINFHSA-N" + "SMILES": "N[C@@](C)(CN)C(=O)O", + "INCHIKEY": "BJVNVLORPOBATD-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "D-aBn4-OMeGaba", - "FULL_NAME": "(R)-4-amino-5-(4-methoxyphenyl)pentanoic acid", - "IUPAC_CONDENSED": "D-aBn(4-OMe)Gaba", - "IUPAC": "(4R)-4-amino-5-(4-methoxyphenyl)pentanoic acid", + "PQ_SYMBOL": "aMeDap_N3", + "FULL_NAME": "(2S)-2-amino-3-azido-2-methylpropanoic acid", + "IUPAC_CONDENSED": "aMeDap(N3)", + "IUPAC": "(2S)-2-amino-3-azido-2-methylpropanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Tyr", - "MOL_WT": 223.27199999999996, - "LOGP": 1.4298000000000002, - "TPSA": 72.55, - "POPULARITY": 6.4, + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 144.13400000000001, + "LOGP": 0.09869999999999973, + "TPSA": 112.08, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)cc1))CCC(=O)O", - "INCHIKEY": "XXPONAYSCHUORW-SNVBAGLBSA-N" + "SMILES": "N[C@@](C)(CN=[N+]=[N-])C(=O)O", + "INCHIKEY": "WDJUCIRNDRCXTL-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Cys_3carboxypropyl", - "FULL_NAME": "(R)-4-((2-amino-2-carboxyethyl)thio)butanoic acid", - "IUPAC_CONDENSED": "Cys(3-carboxypropyl)", - "IUPAC": "4-(((2R)-2-amino-3-hydroxy-3-oxopropyl)sulfanyl)butanoic acid", + "PQ_SYMBOL": "aMeGaba", + "FULL_NAME": "(4S)-4-aminopentanoic acid", + "IUPAC_CONDENSED": "aMeGaba", + "IUPAC": "(4S)-4-aminopentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 207.251, - "LOGP": -0.0037000000000001476, - "TPSA": 100.62000000000002, - "POPULARITY": 5.4, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 23.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCCCC(=O)O)C(=O)O", - "INCHIKEY": "WNFNRNDFHINZLV-YFKPBYRVSA-N" + "SMILES": "N[C@@H](C)CCC(=O)O", + "INCHIKEY": "ABSTXSZPGHDTAF-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Tyr_SO3", - "FULL_NAME": "sodium (S)-4-(2-amino-2-carboxyethyl)phenyl sulfate", - "IUPAC_CONDENSED": "Tyr(SO3-)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl sulfate", + "PQ_SYMBOL": "aMeGaba_3SOH", + "FULL_NAME": "(3S,4S)-4-amino-3-hydroxypentanoic acid", + "IUPAC_CONDENSED": "aMeGaba(3S-OH)", + "IUPAC": "(3S,4S)-4-amino-3-hydroxypentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 260.24699999999996, - "LOGP": -0.5200000000000002, - "TPSA": 129.75, - "POPULARITY": 5.5, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 133.147, + "LOGP": -0.8308000000000006, + "TPSA": 83.55, + "POPULARITY": 12.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OS(=O)(=O)[O-])cc1))C(=O)O", - "INCHIKEY": "CIQHWLTYGMYQQR-QMMMGPOBSA-M" + "SMILES": "N[C@@H](C)[C@@H](O)CC(=O)O", + "INCHIKEY": "KYYLCNHXZCPNBW-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Lys_octanoyl", - "FULL_NAME": "N6-octanoyl-L-lysine", - "IUPAC_CONDENSED": "Lys(octanoyl)", - "IUPAC": "(2S)-2-amino-6-heptylcarbonylaminohexanoic acid", + "PQ_SYMBOL": "aMeGln", + "FULL_NAME": "alpha-methyl-L-glutamine", + "IUPAC_CONDENSED": "aMeGln", + "IUPAC": "(2S)-2-amino-4-carbamoyl-2-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 272.38899999999995, - "LOGP": 2.0453, - "TPSA": 92.42, - "POPULARITY": 7.4, + "ANALOG": "Gln", + "MOL_WT": 160.173, + "LOGP": -0.9460999999999993, + "TPSA": 106.41000000000001, + "POPULARITY": 25.0, "PROTECTED": "TRUE", - "SMILES": "CCCCCCCC(=O)NCCCC[C@H](N)C(=O)O", - "INCHIKEY": "DUZODDYGMSCYMJ-LBPRGKRZSA-N" + "SMILES": "N[C@@](C)(CCC(=O)N)C(=O)O", + "INCHIKEY": "YLTNWAQTQJRBKR-LURJTMIESA-N" }, { - "PQ_SYMBOL": "NHOCOCH2-G", - "FULL_NAME": "2,2'-azanediyldiacetic acid", - "IUPAC_CONDENSED": "HOCOCH2-Gly", - "IUPAC": "2-((2-hydroxy-2-oxoethyl)amino)acetic acid", + "PQ_SYMBOL": "aMeGlu", + "FULL_NAME": "alpha-methyl-L-glutamic acid", + "IUPAC_CONDENSED": "aMeGlu", + "IUPAC": "(2S)-2-amino-2-methylpentanedioic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 133.103, - "LOGP": -1.2548, - "TPSA": 86.63000000000001, - "POPULARITY": 16.6, + "ANALOG": "Glu", + "MOL_WT": 161.15699999999998, + "LOGP": -0.3468000000000003, + "TPSA": 100.62000000000002, + "POPULARITY": 20.2, "PROTECTED": "TRUE", - "SMILES": "N(CC(=O)O)CC(=O)O", - "INCHIKEY": "NBZBKCUXIYYUSX-UHFFFAOYSA-N" + "SMILES": "N[C@@](C)(CCC(=O)O)C(=O)O", + "INCHIKEY": "QHSCIWIRXWFIGH-LURJTMIESA-N" }, { - "PQ_SYMBOL": "aMePhe_4F", - "FULL_NAME": "(S)-2-amino-3-(4-fluorophenyl)-2-methylpropanoic acid", - "IUPAC_CONDENSED": "aMePhe(4-F)", - "IUPAC": "(2S)-2-amino-2-((4-fluorophenyl)methyl)propanoic acid", + "PQ_SYMBOL": "aMeGly_allyl", + "FULL_NAME": "(S)-2-Amino-2-methylpent-4-enoic acid", + "IUPAC_CONDENSED": "aMeGly(allyl)", + "IUPAC": "(2S)-2-amino-2-methylpent-4-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.209, - "LOGP": 1.1702, + "ANALOG": "Leu", + "MOL_WT": 129.159, + "LOGP": 0.3645, "TPSA": 63.32000000000001, - "POPULARITY": 6, + "POPULARITY": 11.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(Cc1(ccc(F)cc1))C(=O)O", - "INCHIKEY": "BBRMBENCQBOTHY-JTQLQIEISA-N" + "SMILES": "N[C@@](C)(CC=C)C(=O)O", + "INCHIKEY": "QMBTZYHBJFPEJB-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_3Oallyl", - "FULL_NAME": "(S)-3-(3-(allyloxy)phenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Phe(3-Oallyl)", - "IUPAC": "(2S)-2-amino-3-(3-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "aMeIle", + "FULL_NAME": "(2S,3S)-2-amino-2,3-dimethylpentanoic acid", + "IUPAC_CONDENSED": "aMeIle", + "IUPAC": "(2S,3S)-2-amino-2,3-dimethylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 221.25599999999994, - "LOGP": 1.2058000000000002, - "TPSA": 72.55, - "POPULARITY": 4.9, + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 11.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OCC=C)c1))C(=O)O", - "INCHIKEY": "WYLZWXCYLFVNHQ-NSHDSACASA-N" + "SMILES": "N[C@@](C)([C@@H](C)CC)C(=O)O", + "INCHIKEY": "RSPOGBIHKNKRFJ-FSPLSTOPSA-N" }, { - "PQ_SYMBOL": "Ala-Gly", - "FULL_NAME": "L-alanylglycine", - "IUPAC_CONDENSED": "Ala-Gly", - "IUPAC": "2-((1S)-1-aminoethylcarbonylamino)acetic acid", + "PQ_SYMBOL": "aMeInp_R_6RMe", + "FULL_NAME": "(2R,4r,6S)-2,6-dimethylpiperidine-4-carboxylic acid", + "IUPAC_CONDENSED": "aMeInp(R,6R-Me)", + "IUPAC": "(2S,6R)-2,6-dimethylpiperidine-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 146.14600000000002, - "LOGP": -1.4655999999999998, - "TPSA": 92.42, - "POPULARITY": 18.7, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.8476000000000001, + "TPSA": 49.33, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@H](C)N)CC(=O)O", - "INCHIKEY": "CXISPYVYMQWFLE-VKHMYHEASA-N" + "SMILES": "N1[C@@H](C)C[C@H](C[C@H]1C)C(=O)O", + "INCHIKEY": "ZFUAHVNAKAJLAL-ZMONIFLSSA-N" }, { - "PQ_SYMBOL": "D-Oic_3axi_7axi", - "FULL_NAME": "(2R)-octahydro-1H-indole-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Oic(3axi,7axi)", - "IUPAC": "(8R)-7-azabicyclo[4.3.0]nonane-8-carboxylic acid", + "PQ_SYMBOL": "aMeLeu", + "FULL_NAME": "2-Methyl-L-Leucine", + "IUPAC_CONDENSED": "aMeLeu", + "IUPAC": "(2S)-2-amino-2,4-dimethylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 169.22400000000002, - "LOGP": 0.9917, - "TPSA": 49.33, - "POPULARITY": 7.2, + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 32.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CC2(CCCCC12))C(=O)O", - "INCHIKEY": "CQYBNXGHMBNGCG-KAVNDROISA-N" + "SMILES": "N[C@@](C)(CC(C)C)C(=O)O", + "INCHIKEY": "ARSWQPLPYROOBG-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Phe_4CONH2", - "FULL_NAME": "(R)-2-amino-3-(4-carbamoylphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(4-CONH2)", - "IUPAC": "(2R)-2-amino-3-(4-carbamoylphenyl)propanoic acid", + "PQ_SYMBOL": "aMeLys", + "FULL_NAME": "2-Methyllysine", + "IUPAC_CONDENSED": "aMeLys", + "IUPAC": "(2S)-2,6-diamino-2-methylhexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.21699999999996, - "LOGP": -0.2601000000000003, - "TPSA": 106.41000000000001, - "POPULARITY": 5, + "ANALOG": "Lys", + "MOL_WT": 160.217, + "LOGP": -0.08260000000000067, + "TPSA": 89.34, + "POPULARITY": 16.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)C(=O)N))C(=O)O", - "INCHIKEY": "OZVAXCWACWDNIQ-MRVPVSSYSA-N" + "SMILES": "N[C@@](C)(CCCCN)C(=O)O", + "INCHIKEY": "CPUSCHYXEUZMSV-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-Phe_3CONH2", - "FULL_NAME": "(R)-2-amino-3-(3-carbamoylphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(3-CONH2)", - "IUPAC": "(2R)-2-amino-3-(3-carbamoylphenyl)propanoic acid", + "PQ_SYMBOL": "aMeMet", + "FULL_NAME": "alpha-Methylmethionine", + "IUPAC_CONDENSED": "aMeMet", + "IUPAC": "(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.21699999999996, - "LOGP": -0.2601000000000003, - "TPSA": 106.41000000000001, - "POPULARITY": 4, + "ANALOG": "Met", + "MOL_WT": 163.242, + "LOGP": 0.5415000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(c1)C(=O)N))C(=O)O", - "INCHIKEY": "NUHHYFSZGZXEGU-MRVPVSSYSA-N" + "SMILES": "N[C@@](C)(CCSC)C(=O)O", + "INCHIKEY": "ZYVMPHJZWXIFDQ-LURJTMIESA-N" }, { - "PQ_SYMBOL": "bAla_3Sprop2ynyl", - "FULL_NAME": "(S)-3-aminohex-5-ynoic acid", - "IUPAC_CONDENSED": "bAla(3S-prop-2-ynyl)", - "IUPAC": "(3S)-3-aminohex-5-ynoic acid", + "PQ_SYMBOL": "aMeNle", + "FULL_NAME": "2-methyl-L-norleucine", + "IUPAC_CONDENSED": "aMeNle", + "IUPAC": "(2S)-2-amino-2-methylhexanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 127.14299999999997, - "LOGP": -0.18829999999999997, + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.9785999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 5.3, + "POPULARITY": 30.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC#C)CC(=O)O", - "INCHIKEY": "DWFMCQGMVSIJBN-YFKPBYRVSA-N" + "SMILES": "N[C@@](C)(CCCC)C(=O)O", + "INCHIKEY": "LKZQHZQXROBVOO-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_3Rfur2yl", - "FULL_NAME": "(S)-3-amino-3-(furan-2-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-fur-2-yl)", - "IUPAC": "(3S)-3-amino-3-(furan-2-yl)propanoic acid", + "PQ_SYMBOL": "aMeNle_EtN3", + "FULL_NAME": "(2S)-2-amino-8-azido-2-methyloctanoic acid", + "IUPAC_CONDENSED": "aMeNle(EtN3)", + "IUPAC": "(2S)-2-amino-8-azido-2-methyloctanoic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 155.153, - "LOGP": 0.7541, - "TPSA": 76.46, - "POPULARITY": 7.3, + "MOL_WT": 214.269, + "LOGP": 2.0492, + "TPSA": 112.08, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccco1))CC(=O)O", - "INCHIKEY": "YIKVKIOGYSPIMP-YFKPBYRVSA-N" + "SMILES": "N[C@@](C)(CCCCCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "DVEQXGJGDKTTJF-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Phe_3Oallyl", - "FULL_NAME": "(R)-3-(3-(allyloxy)phenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "D-Phe(3-Oallyl)", - "IUPAC": "(2R)-2-amino-3-(3-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "aMeNle_N3", + "FULL_NAME": "(2S)-2-amino-6-azido-2-methylhexanoic acid", + "IUPAC_CONDENSED": "aMeNle(N3)", + "IUPAC": "(2S)-2-amino-6-azido-2-methylhexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 221.25599999999994, - "LOGP": 1.2058000000000002, - "TPSA": 72.55, - "POPULARITY": 3.9, + "ANALOG": "Lys", + "MOL_WT": 186.215, + "LOGP": 1.269, + "TPSA": 112.08, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(OCC=C)c1))C(=O)O", - "INCHIKEY": "WYLZWXCYLFVNHQ-LLVKDONJSA-N" + "SMILES": "N[C@@](C)(CCCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "PYGYXUWPBHVSPI-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_26diF", - "FULL_NAME": "(S)-2-amino-3-(2,6-difluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,6-diF)", - "IUPAC": "(2S)-2-amino-3-(2,6-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "aMeNle_allyl", + "FULL_NAME": "(S)-2-amino-2-methylnon-8-enoic acid", + "IUPAC_CONDENSED": "aMeNle(allyl)", + "IUPAC": "(2S)-2-amino-2-methylnon-8-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, + "ANALOG": "X", + "MOL_WT": 185.267, + "LOGP": 1.9248999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(F)cccc1F))C(=O)O", - "INCHIKEY": "RFOVYDPRGDZBLJ-QMMMGPOBSA-N" + "SMILES": "N[C@@](C)(CCCCCC=C)C(=O)O", + "INCHIKEY": "DRHBBJMAJLZSRN-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_23diMe", - "FULL_NAME": "(R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2,3-diMe)", - "IUPAC": "(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "aMeNle_but3enyl", + "FULL_NAME": "(S)-2-amino-2-methyldec-9-enoic acid", + "IUPAC_CONDENSED": "aMeNle(but-3-enyl)", + "IUPAC": "(2S)-2-amino-2-methyldec-9-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.25784, + "ANALOG": "X", + "MOL_WT": 199.294, + "LOGP": 2.315, "TPSA": 63.32000000000001, - "POPULARITY": 4.6, + "POPULARITY": 9.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(C)c1C))C(=O)O", - "INCHIKEY": "YOOQLMVNYYJZEI-SNVBAGLBSA-N" + "SMILES": "N[C@@](C)(CCCCCCC=C)C(=O)O", + "INCHIKEY": "JWZFECWHKQLRGK-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Phe_23diMe", - "FULL_NAME": "(S)-2-amino-3-(2,3-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,3-diMe)", - "IUPAC": "(2S)-2-amino-3-(2,3-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "aMeNle_hex5enyl", + "FULL_NAME": "(S)-2-amino-2-methyldodec-11-enoic acid", + "IUPAC_CONDENSED": "aMeNle(hex-5-enyl)", + "IUPAC": "(2S)-2-amino-2-methyldodec-11-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.25784, + "ANALOG": "X", + "MOL_WT": 227.34799999999998, + "LOGP": 3.095200000000001, "TPSA": 63.32000000000001, - "POPULARITY": 5.2, + "POPULARITY": 7.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C)c1C))C(=O)O", - "INCHIKEY": "YOOQLMVNYYJZEI-JTQLQIEISA-N" + "SMILES": "N[C@@](C)(CCCCCCCCC=C)C(=O)O", + "INCHIKEY": "NIZDOMFZGSADGL-ZDUSSCGKSA-N" }, { - "PQ_SYMBOL": "aMeNle_allyl", - "FULL_NAME": "(S)-2-amino-2-methylnon-8-enoic acid", - "IUPAC_CONDENSED": "aMeNle(allyl)", - "IUPAC": "(2S)-2-amino-2-methylnon-8-enoic acid", + "PQ_SYMBOL": "aMeNle_prop2ynyl", + "FULL_NAME": "(2S)-2-amino-2-methylnon-8-ynoic acid", + "IUPAC_CONDENSED": "aMeNle(prop-2-ynyl)", + "IUPAC": "(2S)-2-amino-2-methylnon-8-ynoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 185.267, - "LOGP": 1.9248999999999998, + "MOL_WT": 183.251, + "LOGP": 1.3720999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@](C)(CCCCCC#C)C(=O)O", + "INCHIKEY": "OCVMRPUTOUMOLZ-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "aMeNle_vinyl", + "FULL_NAME": "(2S)-2-amino-2-methyloct-7-enoic acid", + "IUPAC_CONDENSED": "aMeNle(vinyl)", + "IUPAC": "(2S)-2-amino-2-methyloct-7-enoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.5348, "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "POPULARITY": 9.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCCCCC=C)C(=O)O", - "INCHIKEY": "DRHBBJMAJLZSRN-JTQLQIEISA-N" + "SMILES": "N[C@@](C)(CCCCC=C)C(=O)O", + "INCHIKEY": "LZZHLUIHALMSMF-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Glu_Oallyl", - "FULL_NAME": "(S)-5-(allyloxy)-2-amino-5-oxopentanoic acid", - "IUPAC_CONDENSED": "Glu(Oallyl)", - "IUPAC": "(2S)-2-amino-4-(((prop-2-en-1-yl)oxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "aMeNva", + "FULL_NAME": "(S)-2-amino-2-methylpentanoic acid", + "IUPAC_CONDENSED": "aMeNva", + "IUPAC": "(2S)-2-amino-2-methylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 187.19499999999996, - "LOGP": -0.09230000000000033, - "TPSA": 89.62000000000002, - "POPULARITY": 5.7, + "ANALOG": "Leu", + "MOL_WT": 131.175, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 14.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)OCC=C)C(=O)O", - "INCHIKEY": "VTLKWXRVMXKNBW-LURJTMIESA-N" + "SMILES": "N[C@@](C)(CCC)C(=O)O", + "INCHIKEY": "HBJGLYBWNNQMOW-LURJTMIESA-N" }, { - "PQ_SYMBOL": "bAla_3SMob", - "FULL_NAME": "(S)-3-amino-4-(4-methoxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Mob)", - "IUPAC": "(3S)-3-amino-4-(4-methoxyphenyl)butanoic acid", + "PQ_SYMBOL": "aMeNva_vinyl", + "FULL_NAME": "(2S)-2-amino-2-methylhept-6-enoic acid", + "IUPAC_CONDENSED": "aMeNva(vinyl)", + "IUPAC": "(2S)-2-amino-2-methylhept-6-enoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 1.0396999999999998, - "TPSA": 72.55, - "POPULARITY": 6, + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 157.213, + "LOGP": 1.1446999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 23.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)cc1))CC(=O)O", - "INCHIKEY": "GQFFGGKZIKRIFE-VIFPVBQESA-N" + "SMILES": "N[C@@](C)(CCCC=C)C(=O)O", + "INCHIKEY": "AERCCJGORROTKW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Cys_SSCys", - "FULL_NAME": "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoic acid)", - "IUPAC_CONDENSED": "Cys(S-S-Cys)", - "IUPAC": "(2R)-2-amino-3-((((2R)-2-amino-3-hydroxy-3-oxopropyl)sulfanyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "aMeOHGaba", + "FULL_NAME": "(4S)-4-Amino-5-hydroxypentanoic acid", + "IUPAC_CONDENSED": "aMeOHGaba", + "IUPAC": "(4S)-4-amino-5-hydroxypentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 240.306, - "LOGP": -0.8083999999999993, - "TPSA": 126.64, - "POPULARITY": 9, + "CLASS": "gamma", + "ANALOG": "Ser", + "MOL_WT": 133.14700000000002, + "LOGP": -0.8292000000000004, + "TPSA": 83.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O", - "INCHIKEY": "LEVWYRKDKASIDU-IMJSIDKUSA-N" + "SMILES": "N[C@H](CO)CCC(=O)O", + "INCHIKEY": "JPYGFLFUDLRNKX-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Cys_Mbzl", - "FULL_NAME": "S-(4-methylbenzyl)-L-cysteine", - "IUPAC_CONDENSED": "Cys(Mbzl)", - "IUPAC": "(2R)-2-amino-3-(((4-methylphenyl)methyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "aMeOrn", + "FULL_NAME": "alpha-Methyl-L-Ornithine", + "IUPAC_CONDENSED": "aMeOrn", + "IUPAC": "(2S)-2,5-diamino-2-methylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 225.313, - "LOGP": 1.64012, - "TPSA": 63.32000000000001, - "POPULARITY": 6.1, + "ANALOG": "Lys", + "MOL_WT": 146.19000000000003, + "LOGP": -0.4727000000000004, + "TPSA": 89.34, + "POPULARITY": 12.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCc1(ccc(C)cc1))C(=O)O", - "INCHIKEY": "QOAPFSZIUBUTNW-JTQLQIEISA-N" + "SMILES": "N[C@@](C)(CCCN)C(=O)O", + "INCHIKEY": "LNDPCYHWPSQBCA-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Pen_Bn", - "FULL_NAME": "(S)-2-amino-3-(benzylthio)-3-methylbutanoic acid", - "IUPAC_CONDENSED": "D-Pen(Bn)", - "IUPAC": "(2S)-2-amino-3-(benzylsulfanyl)-3-methylbutanoic acid", + "PQ_SYMBOL": "aMePhe", + "FULL_NAME": "alpha-Methyl-L-Phenylalanine", + "IUPAC_CONDENSED": "aMePhe", + "IUPAC": "(2S)-2-amino-2-benzylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 239.34000000000003, - "LOGP": 2.1103, + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 1.0311, "TPSA": 63.32000000000001, - "POPULARITY": 4.8, + "POPULARITY": 21.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(C)(C)SCc1(ccccc1))C(=O)O", - "INCHIKEY": "YPZAXRYHYTVHPA-JTQLQIEISA-N" + "SMILES": "N[C@@](C)(Cc1(ccccc1))C(=O)O", + "INCHIKEY": "HYOWVAAEQCNGLE-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Cys_2R3dipalmitoyloxypropyl", - "FULL_NAME": "S-((R)-2,3-bis(palmitoyloxy)propyl)-L-cysteine", - "IUPAC_CONDENSED": "Cys(2R,3-dipalmitoyloxypropyl)", - "IUPAC": "(2R)-2-amino-3-(((2R)-2,3-bis(pentadecylcarbonyloxy)propyl)sulfanyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 672.0700000000002, - "LOGP": 10.549099999999997, - "TPSA": 115.92, - "POPULARITY": 7, + "PQ_SYMBOL": "aMePhe-OMe", + "FULL_NAME": "methyl (2S)-2-amino-2-methyl-3-phenylpropanoate", + "IUPAC_CONDENSED": "aMePhe-OMe", + "IUPAC": "methyl (2S)-2-amino-2-benzylpropanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 193.246, + "LOGP": 1.1194999999999993, + "TPSA": 52.32000000000001, + "POPULARITY": 10.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(=O)O", - "INCHIKEY": "UPAQRWMRKQCLSD-GPOMZPHUSA-N" + "SMILES": "N[C@](C)(C(=O)OC)Cc1ccccc1", + "INCHIKEY": "DAOFJPZFGBKAMZ-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Cys_2S3dipalmitoyloxypropyl", - "FULL_NAME": "S-((S)-2,3-bis(palmitoyloxy)propyl)-L-cysteine", - "IUPAC_CONDENSED": "Cys(2S,3-dipalmitoyloxypropyl)", - "IUPAC": "(2R)-2-amino-3-(((2S)-2,3-bis(pentadecylcarbonyloxy)propyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "aMePhe_26diF", + "FULL_NAME": "(2S)-2-amino-3-(2,6-difluorophenyl)-2-methylpropanoic acid", + "IUPAC_CONDENSED": "aMePhe(2,6-diF)", + "IUPAC": "(2S)-2-amino-2-((2,6-difluorophenyl)methyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 672.0700000000002, - "LOGP": 10.549099999999997, - "TPSA": 115.92, - "POPULARITY": 5.5, + "ANALOG": "Phe", + "MOL_WT": 215.19899999999998, + "LOGP": 1.3093, + "TPSA": 63.32000000000001, + "POPULARITY": 12.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(=O)O", - "INCHIKEY": "UPAQRWMRKQCLSD-PXLJZGITSA-N" + "SMILES": "N[C@@](C)(Cc1(c(F)cccc1F))C(=O)O", + "INCHIKEY": "WEWMIQSBLMNNMQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Dap_octanoyl", - "FULL_NAME": "(S)-2-amino-3-octanamidopropanoic acid", - "IUPAC_CONDENSED": "Dap(octanoyl)", - "IUPAC": "(2S)-2-amino-3-heptylcarbonylaminopropanoic acid", + "PQ_SYMBOL": "aMePhe_2F", + "FULL_NAME": "alpha-Methyl-L-2-fluorophenylalanine", + "IUPAC_CONDENSED": "aMePhe(2-F)", + "IUPAC": "(2S)-2-amino-2-((2-fluorophenyl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 230.308, - "LOGP": 0.875, - "TPSA": 92.42, - "POPULARITY": 7.6, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.1702, + "TPSA": 63.32000000000001, + "POPULARITY": 21.3, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CCCCCCC)C[C@H](N)C(=O)O", - "INCHIKEY": "HXEZOTNYGXMRDJ-VIFPVBQESA-N" + "SMILES": "N[C@@](C)(Cc1(ccccc1F))C(=O)O", + "INCHIKEY": "MXECDVKIKUSSNC-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Val-Gly", - "FULL_NAME": "L-valylglycine", - "IUPAC_CONDENSED": "Val-Gly", - "IUPAC": "2-((1S)-1-amino-2-methylpropylcarbonylamino)acetic acid", + "PQ_SYMBOL": "aMePhe_2I", + "FULL_NAME": "(2S)-2-amino-3-(2-iodophenyl)-2-methylpropanoic acid", + "IUPAC_CONDENSED": "aMePhe(2-I)", + "IUPAC": "(2S)-2-amino-3-(2-iodophenyl)-2-methylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 174.2, - "LOGP": -0.8295000000000003, - "TPSA": 92.42, - "POPULARITY": 17.3, + "ANALOG": "Phe", + "MOL_WT": 305.115, + "LOGP": 1.6357, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)C(C)C)CC(=O)O", - "INCHIKEY": "IOUPEELXVYPCPG-LURJTMIESA-N" + "SMILES": "N[C@@](C)(Cc1(ccccc1I))C(=O)O", + "INCHIKEY": "VLXKWRXNLMASPM-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "His-Gly", - "FULL_NAME": "L-histidylglycine", - "IUPAC_CONDENSED": "His-Gly", - "IUPAC": "2-((1S)-1-amino-2-(1H-imidazol-4-yl)ethylcarbonylamino)acetic acid", + "PQ_SYMBOL": "aMePhe_3F", + "FULL_NAME": "(S)-2-amino-3-(3-fluorophenyl)-2-methylpropanoic acid", + "IUPAC_CONDENSED": "aMePhe(3-F)", + "IUPAC": "(2S)-2-amino-2-((3-fluorophenyl)methyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 212.209, - "LOGP": -1.5196999999999998, - "TPSA": 121.10000000000001, - "POPULARITY": 12, + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.1702, + "TPSA": 63.32000000000001, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)Cc1(c[nH]cn1))CC(=O)O", - "INCHIKEY": "LYCVKHSJGDMDLM-LURJTMIESA-N" + "SMILES": "N[C@@](C)(Cc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "FQZGACCJFXQSCQ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Phe_4ureido_tBu", - "FULL_NAME": "(R)-2-amino-3-(4-(3-(tert-butyl)ureido)phenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(4-ureido(tBu))", - "IUPAC": "(2R)-2-amino-3-(4-(((tert-butyl)carbamoyl)amino)phenyl)propanoic acid", + "PQ_SYMBOL": "aMePhe_3I", + "FULL_NAME": "(S)-alpha-Methyl-3-Iodophenylalanine", + "IUPAC_CONDENSED": "aMePhe(3-I)", + "IUPAC": "(2S)-2-amino-3-(3-iodophenyl)-2-methylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 279.34, - "LOGP": 1.561, - "TPSA": 104.45, - "POPULARITY": 2.9, + "MOL_WT": 305.115, + "LOGP": 1.6357, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)NC(=O)NC(C)(C)C))C(=O)O", - "INCHIKEY": "QAUACHLRTFZNBE-LLVKDONJSA-N" + "SMILES": "N[C@@](C)(Cc1(cccc(I)c1))C(=O)O", + "INCHIKEY": "RCYLCZQGMUWCBV-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Glu-OMe", - "FULL_NAME": "(S)-4-amino-5-methoxy-5-oxopentanoic acid", - "IUPAC_CONDENSED": "Glu-OMe", - "IUPAC": "(4S)-4-amino-4-(methoxycarbonyl)butanoic acid", + "PQ_SYMBOL": "aMePhe_4Br", + "FULL_NAME": "4-Bromo-alpha-methyl-L-phenylalanine", + "IUPAC_CONDENSED": "aMePhe(4-Br)", + "IUPAC": "(2S)-2-amino-2-((4-bromophenyl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 161.157, - "LOGP": -0.6484999999999999, - "TPSA": 89.62000000000002, - "POPULARITY": 11.4, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.7935999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OC)CCC(=O)O", - "INCHIKEY": "SEWIYICDCVPBEW-BYPYZUCNSA-N" + "SMILES": "N[C@@](C)(Cc1(ccc(Br)cc1))C(=O)O", + "INCHIKEY": "PEGRPUVDOKWERK-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Asp_Oallyl", - "FULL_NAME": "(S)-4-(allyloxy)-2-amino-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Asp(Oallyl)", - "IUPAC": "(2S)-2-amino-3-(((prop-2-en-1-yl)oxy)carbonyl)propanoic acid", + "PQ_SYMBOL": "aMePhe_4F", + "FULL_NAME": "(S)-2-amino-3-(4-fluorophenyl)-2-methylpropanoic acid", + "IUPAC_CONDENSED": "aMePhe(4-F)", + "IUPAC": "(2S)-2-amino-2-((4-fluorophenyl)methyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 173.16799999999998, - "LOGP": -0.4824000000000002, - "TPSA": 89.62000000000002, - "POPULARITY": 4.7, + "ANALOG": "Phe", + "MOL_WT": 197.209, + "LOGP": 1.1702, + "TPSA": 63.32000000000001, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)OCC=C)C(=O)O", - "INCHIKEY": "NJVZTIBJVLBLOL-YFKPBYRVSA-N" + "SMILES": "N[C@@](C)(Cc1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "BBRMBENCQBOTHY-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "4-amino-cHex-1-CO2H_1r_4r", - "FULL_NAME": "(1r,4r)-4-aminocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "4-amino-cHex-1-CO2H(1r,4r)", - "IUPAC": "4-aminocyclohexane-1-carboxylic acid", + "PQ_SYMBOL": "aMePhe_4I", + "FULL_NAME": "(S)-alpha-methyl-4-Iodophenylalanine", + "IUPAC_CONDENSED": "aMePhe(4-I)", + "IUPAC": "(2S)-2-amino-2-((4-iodophenyl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "delta", - "ANALOG": "Ala", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 305.115, + "LOGP": 1.6357, "TPSA": 63.32000000000001, - "POPULARITY": 13.4, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1CC[C@@H](CC1)C(=O)O", - "INCHIKEY": "DRNGLYHKYPNTEA-IZLXSQMJSA-N" + "SMILES": "N[C@@](C)(Cc1(ccc(I)cc1))C(=O)O", + "INCHIKEY": "YNCJAZPOXKKAMD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3Sfur2yl", - "FULL_NAME": "(R)-3-amino-3-(furan-2-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-fur-2-yl)", - "IUPAC": "(3R)-3-amino-3-(furan-2-yl)propanoic acid", + "PQ_SYMBOL": "aMePhg", + "FULL_NAME": "alpha-methyl-L-Phenylglycine", + "IUPAC_CONDENSED": "aMePhg", + "IUPAC": "(2S)-2-amino-2-phenylpropanoic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "X", - "MOL_WT": 155.153, - "LOGP": 0.7541, - "TPSA": 76.46, - "POPULARITY": 6.4, + "MOL_WT": 165.19199999999995, + "LOGP": 0.9451, + "TPSA": 63.32000000000001, + "POPULARITY": 16.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccco1))CC(=O)O", - "INCHIKEY": "YIKVKIOGYSPIMP-RXMQYKEDSA-N" + "SMILES": "N[C@@](C)(c1(ccccc1))C(=O)O", + "INCHIKEY": "HTCSFFGLRQDZDE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "DL-Nip", - "FULL_NAME": "piperidine-3-carboxylic acid", - "IUPAC_CONDENSED": "DL-Nip", - "IUPAC": "piperidine-3-carboxylic acid", + "PQ_SYMBOL": "aMePip", + "FULL_NAME": "(S)-2-methylpiperidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aMePip", + "IUPAC": "(2S)-2-methylpiperidine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.07059999999999994, + "MOL_WT": 143.186, + "LOGP": 0.6032, "TPSA": 49.33, - "POPULARITY": 16.9, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N1CC(CCC1)C(=O)O", - "INCHIKEY": "XJLSEXAGTJCILF-UHFFFAOYSA-N" + "SMILES": "N1[C@@](C)(CCCC1)C(=O)O", + "INCHIKEY": "GLNOAERYNWZGJY-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Nva_45dehydro_E_5Ph", - "FULL_NAME": "(S,E)-2-amino-5-phenylpent-4-enoic acid", - "IUPAC_CONDENSED": "Nva(4,5-dehydro,E,5-Ph)", - "IUPAC": "(2S,4E)-2-amino-5-phenylpent-4-enoic acid", + "PQ_SYMBOL": "aMePra", + "FULL_NAME": "(S)-2-amino-2-methylpent-4-ynoic acid", + "IUPAC_CONDENSED": "aMePra", + "IUPAC": "(2S)-2-amino-2-methylpent-4-ynoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 191.23, - "LOGP": 1.5018, + "ANALOG": "Leu", + "MOL_WT": 127.14299999999997, + "LOGP": -0.18829999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 3.8, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C/C=C/c1ccccc1)C(=O)O", - "INCHIKEY": "MCGSKGBMVBECNS-QBBOHKLWSA-N" + "SMILES": "N[C@@](C)(CC#C)C(=O)O", + "INCHIKEY": "FSBNDYYRTZBHAN-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Arg_NO2", - "FULL_NAME": "Nw-nitro-D-arginine", - "IUPAC_CONDENSED": "D-Arg(NO2)", - "IUPAC": "(2R)-2-amino-5-(((imino)(((oxido)(oxo)ammonio)amino)methyl)amino)pentanoic acid", + "PQ_SYMBOL": "aMePro", + "FULL_NAME": "2-Methyl-L-Proline", + "IUPAC_CONDENSED": "aMePro", + "IUPAC": "(2S)-2-methylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 219.201, - "LOGP": -1.5158299999999985, - "TPSA": 154.36999999999998, - "POPULARITY": 4.6, + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.2131, + "TPSA": 49.33, + "POPULARITY": 19.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O", - "INCHIKEY": "MRAUNPAHJZDYCK-SCSAIBSYSA-N" + "SMILES": "N1[C@@](C)(CCC1)C(=O)O", + "INCHIKEY": "LWHHAVWYGIBIEU-LURJTMIESA-N" }, { - "PQ_SYMBOL": "NBn246triOMe-G", - "FULL_NAME": "(2,4,6-trimethoxybenzyl)glycine", - "IUPAC_CONDENSED": "Bn(2,4,6-triOMe)-Gly", - "IUPAC": "2-(((2,4,6-trimethoxyphenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "aMePro_4SF", + "FULL_NAME": "(2S,4S)-4-fluoro-2-methylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "aMePro(4S-F)", + "IUPAC": "(2S,4S)-4-fluoro-2-methylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 255.26999999999995, - "LOGP": 0.8865999999999998, - "TPSA": 77.02, - "POPULARITY": 5.4, + "ANALOG": "Pro", + "MOL_WT": 147.149, + "LOGP": 0.16109999999999974, + "TPSA": 49.33, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(c(OC)cc(OC)cc1OC))CC(=O)O", - "INCHIKEY": "IKJLUKFTUYDVAJ-UHFFFAOYSA-N" + "SMILES": "N1[C@@](C)(C[C@H](F)C1)C(=O)O", + "INCHIKEY": "MBLJERGWEJOQMZ-NJGYIYPDSA-N" }, { - "PQ_SYMBOL": "D-Cys_MeNH2", - "FULL_NAME": "S-(aminomethyl)-D-cysteine", - "IUPAC_CONDENSED": "D-Cys(MeNH2)", - "IUPAC": "(2S)-2-amino-3-(aminomethylsulfanyl)propanoic acid", + "PQ_SYMBOL": "aMeS-Nip_3R", + "FULL_NAME": "(2S,3R)-2-methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aMe(S)-Nip(3R)", + "IUPAC": "(2S,3R)-2-methylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 150.203, - "LOGP": -0.9522999999999999, - "TPSA": 89.34, - "POPULARITY": 5.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CSCN)C(=O)O", - "INCHIKEY": "JYURMMBKQADGPI-GSVOUGTGSA-N" + "SMILES": "N1[C@@H](C)[C@@H](CCC1)C(=O)O", + "INCHIKEY": "LAWPBIIDJCWFFN-NTSWFWBYSA-N" }, { - "PQ_SYMBOL": "aBnGaba", - "FULL_NAME": "(S)-4-amino-5-phenylpentanoic acid", - "IUPAC_CONDENSED": "aBnGaba", - "IUPAC": "(4S)-4-amino-5-phenylpentanoic acid", + "PQ_SYMBOL": "aMeS-Nip_3S", + "FULL_NAME": "(2S,3S)-2-methylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aMe(S)-Nip(3S)", + "IUPAC": "(2S,3S)-2-methylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999992, - "LOGP": 1.4212, - "TPSA": 63.32000000000001, - "POPULARITY": 9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 11.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1))CCC(=O)O", - "INCHIKEY": "URBAOHLJWLYLQE-JTQLQIEISA-N" + "SMILES": "N1[C@@H](C)[C@H](CCC1)C(=O)O", + "INCHIKEY": "LAWPBIIDJCWFFN-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "D-Ala_cPr", - "FULL_NAME": "(R)-2-amino-3-cyclopropylpropanoic acid", - "IUPAC_CONDENSED": "D-Ala(cPr)", - "IUPAC": "(2R)-2-amino-3-cyclopropylpropanoic acid", + "PQ_SYMBOL": "aMeSer", + "FULL_NAME": "alpha-methyl-L-serine", + "IUPAC_CONDENSED": "aMeSer", + "IUPAC": "(2S)-2-amino-2-(hydroxymethyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 10.5, + "ANALOG": "Ser", + "MOL_WT": 119.11999999999998, + "LOGP": -1.2192999999999998, + "TPSA": 83.55, + "POPULARITY": 21.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC1(CC1))C(=O)O", - "INCHIKEY": "XGUXJMWPVJQIHI-RXMQYKEDSA-N" + "SMILES": "N[C@@](C)(CO)C(=O)O", + "INCHIKEY": "CDUUKBXTEOFITR-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_2NO2", - "FULL_NAME": "3-amino-3-(2-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(2-NO2))", - "IUPAC": "3-amino-3-(2-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "aMeSer_allyl", + "FULL_NAME": "(S)-3-(allyloxy)-2-amino-2-methylpropanoic acid", + "IUPAC_CONDENSED": "aMeSer(allyl)", + "IUPAC": "(2S)-2-amino-2-(((prop-2-en-1-yl)oxy)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 210.18899999999996, - "LOGP": 1.0693000000000001, - "TPSA": 106.46, - "POPULARITY": 7.7, + "CLASS": "alpha", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.009000000000000397, + "TPSA": 72.55, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccccc1[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "XXBOYULKNZTOMN-UHFFFAOYSA-N" + "SMILES": "N[C@@](C)(COCC=C)C(=O)O", + "INCHIKEY": "OFYKOCUXLKQTLH-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_3RCbz", - "FULL_NAME": "(S,E)-3-amino-4-((4-((1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)amino)benzyl)oxy)-4-oxobutanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Cbz)", - "IUPAC": "(3S)-3-amino-3-(((4-(((1E)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)amino)phenyl)methoxy)carbonyl)propanoic acid", + "PQ_SYMBOL": "aMeTrp", + "FULL_NAME": "Alpha-Methyl-L-tryptophan", + "IUPAC_CONDENSED": "aMeTrp", + "IUPAC": "(2S)-2-amino-2-((1H-indol-3-yl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 444.52800000000025, - "LOGP": 3.851600000000002, - "TPSA": 139.28, - "POPULARITY": 2.5, + "CLASS": "alpha", + "ANALOG": "Trp", + "MOL_WT": 218.256, + "LOGP": 1.5123999999999997, + "TPSA": 79.11, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OCc1ccc(/N=C(\\CC(C)C)C2=C(O)CC(C)(C)CC2=O)cc1)CC(=O)O", - "INCHIKEY": "HDLKFNYRIVDCAL-DXMZOVICSA-N" + "SMILES": "N[C@@](C)(Cc1(c[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "ZTTWHZHBPDYSQB-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-Glu-OMe", - "FULL_NAME": "(R)-4-amino-5-methoxy-5-oxopentanoic acid", - "IUPAC_CONDENSED": "D-Glu-OMe", - "IUPAC": "(4R)-4-amino-4-(methoxycarbonyl)butanoic acid", + "PQ_SYMBOL": "aMeTyr", + "FULL_NAME": "Metyrosine", + "IUPAC_CONDENSED": "aMeTyr", + "IUPAC": "(2S)-2-amino-2-((4-hydroxyphenyl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 161.157, - "LOGP": -0.6484999999999999, - "TPSA": 89.62000000000002, - "POPULARITY": 8.8, + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 195.218, + "LOGP": 0.7366999999999999, + "TPSA": 83.55, + "POPULARITY": 18.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(=O)OC)CCC(=O)O", - "INCHIKEY": "SEWIYICDCVPBEW-SCSAIBSYSA-N" + "SMILES": "N[C@@](C)(Cc1(ccc(O)cc1))C(=O)O", + "INCHIKEY": "NHTGHBARYWONDQ-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "aMeTyr_3OH", + "FULL_NAME": "(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid", + "IUPAC_CONDENSED": "aMeTyr(3-OH)", + "IUPAC": "(2S)-2-amino-2-((3,4-dihydroxyphenyl)methyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 211.21699999999998, + "LOGP": 0.44229999999999975, + "TPSA": 103.78000000000002, + "POPULARITY": 5.8, + "PROTECTED": "FALSE", + "SMILES": "N[C@@](C)(Cc1(ccc(O)c(O)c1))C(=O)O", + "INCHIKEY": "CJCSPKMFHVPWAR-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "D-Asp_Oallyl", - "FULL_NAME": "(R)-4-(allyloxy)-2-amino-4-oxobutanoic acid", - "IUPAC_CONDENSED": "D-Asp(Oallyl)", - "IUPAC": "(2R)-2-amino-3-(((prop-2-en-1-yl)oxy)carbonyl)propanoic acid", + "PQ_SYMBOL": "aMeTyr_3OMe_Me", + "FULL_NAME": "3-Methoxy-O,alpha-dimethyl-L-tyrosine", + "IUPAC_CONDENSED": "aMeTyr(3-OMe,Me)", + "IUPAC": "(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 173.16799999999998, - "LOGP": -0.4824000000000002, - "TPSA": 89.62000000000002, - "POPULARITY": 3.6, + "ANALOG": "Tyr", + "MOL_WT": 239.27099999999996, + "LOGP": 1.0482999999999998, + "TPSA": 81.78, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(=O)OCC=C)C(=O)O", - "INCHIKEY": "NJVZTIBJVLBLOL-RXMQYKEDSA-N" + "SMILES": "N[C@@](C)(Cc1(ccc(OC)c(OC)c1))C(=O)O", + "INCHIKEY": "QCCQWLWXLUTSAK-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-Tic_7OH", - "FULL_NAME": "(R)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", - "IUPAC_CONDENSED": "D-Tic(7-OH)", - "IUPAC": "(4R)-9-hydroxy-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + "PQ_SYMBOL": "aMeTyr_Me", + "FULL_NAME": "O,alpha-dimethyl-L-tyrosine", + "IUPAC_CONDENSED": "aMeTyr(Me)", + "IUPAC": "(2S)-2-amino-3-(4-methoxyphenyl)-2-methylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 193.20199999999994, - "LOGP": 0.49109999999999987, - "TPSA": 69.56, - "POPULARITY": 8.9, + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N2[C@H](Cc1(ccc(O)cc1C2))C(=O)O", - "INCHIKEY": "HIKCRLDSCSWXML-SECBINFHSA-N" + "SMILES": "N[C@@](C)(Cc1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "GSEIHXWCWAMTTH-NSHDSACASA-N" }, { - "PQ_SYMBOL": "NMe-Orn", - "FULL_NAME": "(S)-5-amino-2-(methylamino)pentanoic acid", - "IUPAC_CONDENSED": "Me-Orn", - "IUPAC": "(2S)-5-amino-2-(methylamino)pentanoic acid", + "PQ_SYMBOL": "aMeVal", + "FULL_NAME": "alpha-methyl-L-valine", + "IUPAC_CONDENSED": "aMeVal", + "IUPAC": "(2S)-2-amino-2,3-dimethylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 146.19000000000003, - "LOGP": -0.6020999999999996, - "TPSA": 75.35, - "POPULARITY": 15.5, + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.44439999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 19.7, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCCN)C(=O)O", - "INCHIKEY": "OZRWQPFBXDVLAH-YFKPBYRVSA-N" + "SMILES": "N[C@@](C)(C(C)C)C(=O)O", + "INCHIKEY": "GPYTYOMSQHBYTK-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Asn_EDANS", - "FULL_NAME": "N4-(2-((5-sulfonaphthalen-1-yl)amino)ethyl)-L-asparagine", - "IUPAC_CONDENSED": "Asn(EDANS)", - "IUPAC": "(2S)-2-amino-3-((2-((5-sulfonaphthalen-1-yl)amino)ethyl)carbamoyl)propanoic acid", + "PQ_SYMBOL": "aMeaMeGaba", + "FULL_NAME": "4-amino-4-methylpentanoic acid", + "IUPAC_CONDENSED": "aMeaMeGaba", + "IUPAC": "4-amino-4-methylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 381.41000000000014, - "LOGP": 0.41659999999999975, - "TPSA": 158.82, - "POPULARITY": 3.9, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 131.175, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 14.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)NCCNc2(cccc1(c(cccc12)S(=O)(=O)O)))C(=O)O", - "INCHIKEY": "IQLIDZWGEYIYPJ-LBPRGKRZSA-N" + "SMILES": "NC(C)(C)CCC(=O)O", + "INCHIKEY": "FZNOWMWZNCOYIJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "H2NEt-bAla_3Me", - "FULL_NAME": "2-(piperazin-2-yl)acetic acid", - "IUPAC_CONDENSED": "H2NEt-bAla(3-Me)", - "IUPAC": "2-(piperazin-2-yl)acetic acid", + "PQ_SYMBOL": "aMebAla_3Bu_Me", + "FULL_NAME": "3-Amino-3-methyloctanoic acid", + "IUPAC_CONDENSED": "aMebAla(3-Bu,Me)", + "IUPAC": "3-amino-3-methyloctanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 144.174, - "LOGP": -0.9774999999999996, - "TPSA": 61.36, - "POPULARITY": 10.7, + "ANALOG": "Leu", + "MOL_WT": 173.256, + "LOGP": 1.7588, + "TPSA": 63.32000000000001, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N1C(CNCC1)CC(=O)O", - "INCHIKEY": "VGEOCVZKPBSYQC-UHFFFAOYSA-N" + "SMILES": "NC(C)(CCCCC)CC(=O)O", + "INCHIKEY": "ITKXFCHHNVHHNE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Glu_EDANS", - "FULL_NAME": "N5-(2-((5-sulfonaphthalen-1-yl)amino)ethyl)-L-glutamine", - "IUPAC_CONDENSED": "Glu(EDANS)", - "IUPAC": "(2S)-2-amino-4-((2-((5-sulfonaphthalen-1-yl)amino)ethyl)carbamoyl)butanoic acid", + "PQ_SYMBOL": "aMebAla_3Me", + "FULL_NAME": "3-amino-3-methylbutanoic acid", + "IUPAC_CONDENSED": "aMebAla(3-Me)", + "IUPAC": "3-amino-3-methylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 395.4370000000001, - "LOGP": 0.8067, - "TPSA": 158.82, - "POPULARITY": 4.2, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 14.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)NCCNc2(cccc1(c(cccc12)S(=O)(=O)O)))C(=O)O", - "INCHIKEY": "OMZFNWJGXBGMIA-ZDUSSCGKSA-N" + "SMILES": "NC(C)(C)CC(=O)O", + "INCHIKEY": "NFQAIWOMJQWGSS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-hPro", - "FULL_NAME": "(R)-2-(pyrrolidin-2-yl)acetic acid", - "IUPAC_CONDENSED": "D-hPro", - "IUPAC": "2-((2R)-pyrrolidin-2-yl)acetic acid", + "PQ_SYMBOL": "aMebAla_3Me_OH", + "FULL_NAME": "3-Amino-2-hydroxy-3-methylbutanoic acid", + "IUPAC_CONDENSED": "aMebAla(3-Me,OH)", + "IUPAC": "3-amino-2-hydroxy-3-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.2131, - "TPSA": 49.33, - "POPULARITY": 13.2, + "ANALOG": "Ala", + "MOL_WT": 133.147, + "LOGP": -0.8308000000000002, + "TPSA": 83.55, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CCC1)CC(=O)O", - "INCHIKEY": "ADSALMJPJUKESW-RXMQYKEDSA-N" + "SMILES": "NC(C)(C)C(O)C(=O)O", + "INCHIKEY": "YNEGEPKXRPUBDF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "azetidine-3-CO2H", - "FULL_NAME": "azetidine-3-carboxylic acid", - "IUPAC_CONDENSED": "azetidine-3-CO2H", - "IUPAC": "azetidine-3-carboxylic acid", + "PQ_SYMBOL": "aMebAla_3_b_btriMe", + "FULL_NAME": "3-Amino-2,2,3-trimethylbutanoic acid", + "IUPAC_CONDENSED": "aMebAla(3,b,b-triMe)", + "IUPAC": "3-amino-2,2,3-trimethylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "Ala", - "MOL_WT": 101.10499999999999, - "LOGP": -0.7096000000000002, - "TPSA": 49.33, - "POPULARITY": 12.4, + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 9.1, "PROTECTED": "TRUE", - "SMILES": "N1CC(C1)C(=O)O", - "INCHIKEY": "GFZWHAAOIVMHOI-UHFFFAOYSA-N" + "SMILES": "NC(C)(C)C(C)(C)C(=O)O", + "INCHIKEY": "OELDQFIYPLBNJB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4ureido_tBu", - "FULL_NAME": "(S)-2-amino-3-(4-(3-(tert-butyl)ureido)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-ureido(tBu))", - "IUPAC": "(2S)-2-amino-3-(4-(((tert-butyl)carbamoyl)amino)phenyl)propanoic acid", + "PQ_SYMBOL": "aMebPro_5Me", + "FULL_NAME": "2,5-dimethylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aMebPro(5-Me)", + "IUPAC": "2,5-dimethylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 279.34, - "LOGP": 1.561, - "TPSA": 104.45, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.45749999999999974, + "TPSA": 49.33, + "POPULARITY": 10.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=O)NC(C)(C)C))C(=O)O", - "INCHIKEY": "QAUACHLRTFZNBE-NSHDSACASA-N" + "SMILES": "N1C(C)C(CC1C)C(=O)O", + "INCHIKEY": "GRQXIULZFCBQKO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2F_5Cl", - "FULL_NAME": "(S)-2-amino-3-(5-chloro-2-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,5-Cl)", - "IUPAC": "(2S)-2-amino-3-(5-chloro-2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "aMehLys_N3", + "FULL_NAME": "(2S)-2-amino-7-azido-2-methylheptanoic acid", + "IUPAC_CONDENSED": "aMehLys(N3)", + "IUPAC": "(2S)-2-amino-7-azido-2-methylheptanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 217.62699999999998, - "LOGP": 1.4335, - "TPSA": 63.32000000000001, - "POPULARITY": 3.4, + "ANALOG": "Lys", + "MOL_WT": 200.24200000000002, + "LOGP": 1.6591, + "TPSA": 112.08, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1F))C(=O)O", - "INCHIKEY": "FXDFUITYRFFOBD-QMMMGPOBSA-N" + "SMILES": "N[C@@](C)(CCCCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "APWRKZGSVYZPFX-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Cys_Mbzl", - "FULL_NAME": "S-(4-methylbenzyl)-D-cysteine", - "IUPAC_CONDENSED": "D-Cys(Mbzl)", - "IUPAC": "(2S)-2-amino-3-(((4-methylphenyl)methyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "aMehPhe", + "FULL_NAME": "(S)-2-amino-2-methyl-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "aMehPhe", + "IUPAC": "(2S)-2-amino-2-methyl-4-phenylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 225.313, - "LOGP": 1.64012, + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.4212, "TPSA": 63.32000000000001, - "POPULARITY": 5.5, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CSCc1(ccc(C)cc1))C(=O)O", - "INCHIKEY": "QOAPFSZIUBUTNW-SNVBAGLBSA-N" + "SMILES": "N[C@@](C)(CCc1(ccccc1))C(=O)O", + "INCHIKEY": "PHZKTNAAGCQMAO-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Lys_palmitoyl", - "FULL_NAME": "N6-palmitoyl-L-lysine", - "IUPAC_CONDENSED": "Lys(palmitoyl)", - "IUPAC": "(2S)-2-amino-6-(pentadecylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "aNH2Apm", + "FULL_NAME": "L-Diaminopimelic acid", + "IUPAC_CONDENSED": "aNH2Apm", + "IUPAC": "2,2-diaminoheptanedioic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 384.6050000000002, - "LOGP": 5.166100000000003, - "TPSA": 92.42, - "POPULARITY": 7.4, - "PROTECTED": "TRUE", - "SMILES": "CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O", - "INCHIKEY": "IWKZTTDNVPAHNP-FQEVSTJZSA-N" + "ANALOG": "X", + "MOL_WT": 190.199, + "LOGP": -0.6703000000000006, + "TPSA": 126.64, + "POPULARITY": 1.1, + "PROTECTED": "FALSE", + "SMILES": "NC(N)(CCCCC(=O)O)C(=O)O", + "INCHIKEY": "HAWJUUUDZFZUKG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Pen_MeNH2", - "FULL_NAME": "(S)-2-amino-3-((aminomethyl)thio)-3-methylbutanoic acid", - "IUPAC_CONDENSED": "D-Pen(MeNH2)", - "IUPAC": "(2S)-2-amino-3-(aminomethylsulfanyl)-3-methylbutanoic acid", + "PQ_SYMBOL": "aPh2-FbAla_3Me", + "FULL_NAME": "3-Amino-3-(2-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "aPh(2-F)bAla(3-Me)", + "IUPAC": "3-amino-3-(2-fluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 178.25699999999998, - "LOGP": -0.17369999999999997, - "TPSA": 89.34, - "POPULARITY": 4.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 197.20899999999995, + "LOGP": 1.4743000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(C)(C)SCN)C(=O)O", - "INCHIKEY": "WBZBPOLEDXHAQE-BYPYZUCNSA-N" + "SMILES": "NC(C)(c1(ccccc1F))CC(=O)O", + "INCHIKEY": "FAFOAWVBMGLEDE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Glu_Oallyl", - "FULL_NAME": "(R)-5-(allyloxy)-2-amino-5-oxopentanoic acid", - "IUPAC_CONDENSED": "D-Glu(Oallyl)", - "IUPAC": "(2R)-2-amino-4-(((prop-2-en-1-yl)oxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "aPh3-OMebPro_S", + "FULL_NAME": "rac-(2R,3S)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aPh(3-OMe)bPro(S)", + "IUPAC": "(2R,3S)-2-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 187.19499999999996, - "LOGP": -0.09230000000000033, - "TPSA": 89.62000000000002, - "POPULARITY": 3.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 221.25599999999997, + "LOGP": 1.4304, + "TPSA": 58.56, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC(=O)OCC=C)C(=O)O", - "INCHIKEY": "VTLKWXRVMXKNBW-ZCFIWIBFSA-N" + "SMILES": "N1[C@@H](c2(cccc(OC)c2))[C@H](CC1)C(=O)O", + "INCHIKEY": "BEQFGVOUHJNOCT-QWRGUYRKSA-N" }, { - "PQ_SYMBOL": "D-aAllocGaba", - "FULL_NAME": "(R)-5-(allyloxy)-4-amino-5-oxopentanoic acid", - "IUPAC_CONDENSED": "D-aAllocGaba", - "IUPAC": "(4R)-4-amino-4-(((prop-2-en-1-yl)oxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "aPh4-BrbAla_3Me", + "FULL_NAME": "3-Amino-3-(4-bromophenyl)butanoic acid", + "IUPAC_CONDENSED": "aPh(4-Br)bAla(3-Me)", + "IUPAC": "3-amino-3-(4-bromophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 187.19499999999996, - "LOGP": -0.09230000000000033, - "TPSA": 89.62000000000002, - "POPULARITY": 3.6, + "MOL_WT": 258.11499999999995, + "LOGP": 2.0977, + "TPSA": 63.32000000000001, + "POPULARITY": 4.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(=O)OCC=C)CCC(=O)O", - "INCHIKEY": "RMYWMXHQMALKJA-ZCFIWIBFSA-N" + "SMILES": "NC(C)(c1(ccc(Br)cc1))CC(=O)O", + "INCHIKEY": "VKYROEAAZJHOLJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_34_5triF", - "FULL_NAME": "(S)-2-amino-3-(3,4,5-trifluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3,4,5-triF)", - "IUPAC": "(2S)-2-amino-3-(3,4,5-trifluorophenyl)propanoic acid", + "PQ_SYMBOL": "aPhGaba", + "FULL_NAME": "(S)-4-Amino-4-phenyl-butyric acid", + "IUPAC_CONDENSED": "aPhGaba", + "IUPAC": "(4S)-4-amino-4-phenylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 219.16199999999998, - "LOGP": 1.0583000000000002, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.5512000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 7.5, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)c(F)c(F)c1))C(=O)O", - "INCHIKEY": "SFKCVRLOYOHGFK-ZETCQYMHSA-N" + "SMILES": "N[C@H](c1(ccccc1))CCC(=O)O", + "INCHIKEY": "QCHLDIVWWGHNQB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bPhe_S", - "FULL_NAME": "(S)-3-amino-3-phenylpropanoic acid", - "IUPAC_CONDENSED": "bPhe(S)", - "IUPAC": "(3S)-3-amino-3-phenylpropanoic acid", + "PQ_SYMBOL": "aPhbPro_R_2R", + "FULL_NAME": "(2R,3R)-2-Phenylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aPhbPro(R,2R)", + "IUPAC": "(2R,3R)-2-phenylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 165.19199999999998, - "LOGP": 1.1611, - "TPSA": 63.32000000000001, - "POPULARITY": 13.7, + "MOL_WT": 191.22999999999993, + "LOGP": 1.4218, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1))CC(=O)O", - "INCHIKEY": "UJOYFRCOTPUKAK-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](c2(ccccc2))[C@@H](CC1)C(=O)O", + "INCHIKEY": "DQOBFNNHIKEOLB-ZJUUUORDSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn", - "FULL_NAME": "(R)-3-amino-4-phenylbutanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn)", - "IUPAC": "(3R)-3-amino-4-phenylbutanoic acid", + "PQ_SYMBOL": "aPhbPro_R_2S", + "FULL_NAME": "(2S,3R)-2-Phenylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aPhbPro(R,2S)", + "IUPAC": "(2S,3R)-2-phenylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999994, - "LOGP": 1.0311000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 14.9, + "ANALOG": "X", + "MOL_WT": 191.22999999999993, + "LOGP": 1.4218, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1))CC(=O)O", - "INCHIKEY": "OFVBLKINTLPEGH-SECBINFHSA-N" + "SMILES": "N1[C@H](c2(ccccc2))[C@@H](CC1)C(=O)O", + "INCHIKEY": "DQOBFNNHIKEOLB-NXEZZACHSA-N" }, { - "PQ_SYMBOL": "Cys_23dipalmitoyloxypropyl", - "FULL_NAME": "S-(2,3-bis(palmitoyloxy)propyl)-L-cysteine", - "IUPAC_CONDENSED": "Cys(2,3-dipalmitoyloxypropyl)", - "IUPAC": "(2R)-2-amino-3-((2,3-bis(pentadecylcarbonyloxy)propyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "aPhbPro_S_2R", + "FULL_NAME": "(2R,3S)-2-Phenylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "aPhbPro(S,2R)", + "IUPAC": "(2R,3S)-2-phenylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 672.0700000000002, - "LOGP": 10.549099999999997, - "TPSA": 115.92, - "POPULARITY": 6.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 191.22999999999993, + "LOGP": 1.4218, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)C(=O)O", - "INCHIKEY": "UPAQRWMRKQCLSD-HTIIIDOHSA-N" + "SMILES": "N1[C@@H](c2(ccccc2))[C@H](CC1)C(=O)O", + "INCHIKEY": "DQOBFNNHIKEOLB-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "bAla_3SEtPh", - "FULL_NAME": "(S)-3-amino-5-phenylpentanoic acid", - "IUPAC_CONDENSED": "bAla(3S-EtPh)", - "IUPAC": "(3S)-3-amino-5-phenylpentanoic acid", + "PQ_SYMBOL": "aThr", + "FULL_NAME": "Allo-L-Threonine, (2S,3S)-Allothreonine", + "IUPAC_CONDENSED": "aThr", + "IUPAC": "(2S,3S)-2-amino-3-hydroxybutanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.4211999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 9.7, + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 119.11999999999999, + "LOGP": -1.2209, + "TPSA": 83.55, + "POPULARITY": 42.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccccc1))CC(=O)O", - "INCHIKEY": "CJJYCYZKUNRKFP-JTQLQIEISA-N" + "SMILES": "N[C@@H]([C@@H](O)C)C(=O)O", + "INCHIKEY": "AYFVYJQAPQTCCC-HRFVKAFMSA-N" }, { - "PQ_SYMBOL": "D-aMeTrp", - "FULL_NAME": "(R)-2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid", - "IUPAC_CONDENSED": "D-aMeTrp", - "IUPAC": "(2R)-2-amino-2-((1H-indol-3-yl)methyl)propanoic acid", + "PQ_SYMBOL": "aThr_Et", + "FULL_NAME": "O-ethyl-L-allothreonine", + "IUPAC_CONDENSED": "aThr(Et)", + "IUPAC": "(2S,3S)-2-amino-3-ethoxybutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 218.256, - "LOGP": 1.5123999999999997, - "TPSA": 79.11, - "POPULARITY": 6.8, + "ANALOG": "Thr", + "MOL_WT": 147.174, + "LOGP": -0.17670000000000036, + "TPSA": 72.55, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(Cc2(c[nH]c1(ccccc12)))C(=O)O", - "INCHIKEY": "ZTTWHZHBPDYSQB-GFCCVEGCSA-N" + "SMILES": "N[C@@H]([C@@H](OCC)C)C(=O)O", + "INCHIKEY": "LULHTUNPBBMNSJ-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "3R-amino-cyclopentane-1S-CO2H", - "FULL_NAME": "(1S,3R)-3-aminocyclopentane-1-carboxylic acid", - "IUPAC_CONDENSED": "3R-amino-cyclopentane-1S-CO2H", - "IUPAC": "(1S,3R)-3-aminocyclopentanecarboxylic acid", + "PQ_SYMBOL": "aThr_Me", + "FULL_NAME": "Allo-O-Methyl-L-Threonine", + "IUPAC_CONDENSED": "aThr(Me)", + "IUPAC": "(2S,3S)-2-amino-3-methoxybutanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 11.4, + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 133.147, + "LOGP": -0.5668000000000002, + "TPSA": 72.55, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1C[C@H](CC1)C(=O)O", - "INCHIKEY": "MLLSSTJTARJLHK-CRCLSJGQSA-N" + "SMILES": "N[C@@H]([C@@H](OC)C)C(=O)O", + "INCHIKEY": "FYCWLJLGIAUCCL-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_4Br", - "FULL_NAME": "(S)-3-amino-3-(4-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(4-Br))", - "IUPAC": "(3S)-3-amino-3-(4-bromophenyl)propanoic acid", + "PQ_SYMBOL": "aThr_Pyranose_RSRRR", + "FULL_NAME": "O-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-allothreonine", + "IUPAC_CONDENSED": "aThr(Pyranose(RSRRR))", + "IUPAC": "(2S,3S)-2-amino-3-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)butanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 244.08799999999997, - "LOGP": 1.9236, - "TPSA": 63.32000000000001, - "POPULARITY": 8.2, + "CLASS": "alpha", + "ANALOG": "Thr", + "MOL_WT": 281.261, + "LOGP": -3.3966999999999974, + "TPSA": 162.70000000000002, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(Br)cc1))CC(=O)O", - "INCHIKEY": "RBOUYDUXPMAYMJ-QMMMGPOBSA-N" + "SMILES": "N[C@@H]([C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O))C)C(=O)O", + "INCHIKEY": "DHIKRLNYEAMDOC-OBQVHOFBSA-N" }, { - "PQ_SYMBOL": "D-Phe_2Br", - "FULL_NAME": "(R)-2-amino-3-(2-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2-Br)", - "IUPAC": "(2R)-2-amino-3-(2-bromophenyl)propanoic acid", + "PQ_SYMBOL": "aallylPro", + "FULL_NAME": "2-(2-Propenyl)-D-proline", + "IUPAC_CONDENSED": "aallylPro", + "IUPAC": "(2S)-2-prop-2-enylpyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 244.08799999999997, - "LOGP": 1.4035000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 6.8, + "ANALOG": "Pro", + "MOL_WT": 155.197, + "LOGP": 0.7693000000000001, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1Br))C(=O)O", - "INCHIKEY": "JFVLNTLXEZDFHW-MRVPVSSYSA-N" + "SMILES": "N1[C@](CC=C)(CCC1)C(=O)O", + "INCHIKEY": "WRBBRKMXTLLAOB-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "bPhe_R", - "FULL_NAME": "(R)-3-amino-3-phenylpropanoic acid", - "IUPAC_CONDENSED": "bPhe(R)", - "IUPAC": "(3R)-3-amino-3-phenylpropanoic acid", + "PQ_SYMBOL": "acHexGaba", + "FULL_NAME": "3-aminoadamantane-1-carboxylic acid", + "IUPAC_CONDENSED": "acHexGaba", + "IUPAC": "3-aminoadamantane-1-carboxylic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "gamma", "ANALOG": "X", - "MOL_WT": 165.19199999999998, - "LOGP": 1.1611, + "MOL_WT": 195.26199999999997, + "LOGP": 1.3687, "TPSA": 63.32000000000001, - "POPULARITY": 14.5, + "POPULARITY": 9.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1))CC(=O)O", - "INCHIKEY": "UJOYFRCOTPUKAK-MRVPVSSYSA-N" + "SMILES": "NC31CC2(CC(CC(C1)C2)C3)C(=O)O", + "INCHIKEY": "ZBPOKYGSYKBAAW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_4Br", - "FULL_NAME": "(R)-3-amino-3-(4-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(4-Br))", - "IUPAC": "(3R)-3-amino-3-(4-bromophenyl)propanoic acid", + "PQ_SYMBOL": "acPrbPro_R_2S", + "FULL_NAME": "rac-(2R,3S)-2-cyclopropylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "acPrbPro(R,2S)", + "IUPAC": "(2S,3R)-2-cyclopropylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 244.08799999999997, - "LOGP": 1.9236, - "TPSA": 63.32000000000001, - "POPULARITY": 8.7, + "MOL_WT": 155.197, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(Br)cc1))CC(=O)O", - "INCHIKEY": "RBOUYDUXPMAYMJ-MRVPVSSYSA-N" + "SMILES": "N1[C@@H](C2(CC2))[C@@H](CC1)C(=O)O", + "INCHIKEY": "RAWMWGSXINGQNJ-RQJHMYQMSA-N" }, { - "PQ_SYMBOL": "Cys_benzhydryl", - "FULL_NAME": "S-benzhydryl-L-cysteine", - "IUPAC_CONDENSED": "Cys(benzhydryl)", - "IUPAC": "(2R)-2-amino-3-((diphenylmethyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "aiPrGaba_3ROH", + "FULL_NAME": "(3R,4S)-4-amino-3-hydroxy-5-methylhexanoic acid", + "IUPAC_CONDENSED": "aiPrGaba(3R-OH)", + "IUPAC": "(3R,4S)-4-amino-3-hydroxy-5-methylhexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 287.384, - "LOGP": 2.921100000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 8.7, + "CLASS": "gamma", + "ANALOG": "Val", + "MOL_WT": 161.201, + "LOGP": -0.19470000000000037, + "TPSA": 83.55, + "POPULARITY": 9.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSC(c1(ccccc1))c2(ccccc2))C(=O)O", - "INCHIKEY": "SHOGZCIBPYFZRP-AWEZNQCLSA-N" + "SMILES": "N[C@@H](C(C)C)[C@H](O)CC(=O)O", + "INCHIKEY": "RCCKTSYFWDUPRI-VDTYLAMSSA-N" }, { - "PQ_SYMBOL": "Val_34dehydro", - "FULL_NAME": "(S)-2-amino-3-methylbut-3-enoic acid", - "IUPAC_CONDENSED": "Val(3,4-dehydro)", - "IUPAC": "(2S)-2-amino-3-methylbut-3-enoic acid", + "PQ_SYMBOL": "aiPrGaba_3SOH", + "FULL_NAME": "(3S,4S)-4-amino-3-hydroxy-5-methylhexanoic acid", + "IUPAC_CONDENSED": "aiPrGaba(3S-OH)", + "IUPAC": "(3S,4S)-4-amino-3-hydroxy-5-methylhexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "gamma", "ANALOG": "Val", - "MOL_WT": 115.13199999999998, - "LOGP": -0.0255999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 9, + "MOL_WT": 161.201, + "LOGP": -0.19470000000000037, + "TPSA": 83.55, + "POPULARITY": 7.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](C(C)C)[C@@H](O)CC(=O)O", + "INCHIKEY": "RCCKTSYFWDUPRI-FSPLSTOPSA-N" + }, + { + "PQ_SYMBOL": "amidino-D-Pro", + "FULL_NAME": "(2R)-1-carbamimidoylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "amidino-D-Pro", + "IUPAC": "(2R)-1-((amino)(imino)methyl)pyrrolidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 157.173, + "LOGP": -0.5711299999999999, + "TPSA": 90.41000000000001, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(=C)C)C(=O)O", - "INCHIKEY": "CJNBBWGXTPGZRW-BYPYZUCNSA-N" + "SMILES": "NC(=N)N1[C@H](CCC1)C(=O)O", + "INCHIKEY": "ZXPRYJHVDMWTMA-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "Npyrid3ylmethyl-G", - "FULL_NAME": "(pyridin-3-ylmethyl)glycine", - "IUPAC_CONDENSED": "pyrid-3-ylmethyl-Gly", - "IUPAC": "2-(((pyridin-3-yl)methyl)amino)acetic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 166.17999999999998, - "LOGP": 0.25579999999999975, - "TPSA": 62.22, - "POPULARITY": 13.6, + "PQ_SYMBOL": "amidino-Pro", + "FULL_NAME": "(2S)-1-carbamimidoylpyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "amidino-Pro", + "IUPAC": "(2S)-1-((amino)(imino)methyl)pyrrolidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 157.173, + "LOGP": -0.5711299999999999, + "TPSA": 90.41000000000001, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(cccnc1))CC(=O)O", - "INCHIKEY": "FCJPXSDDZZUPQJ-UHFFFAOYSA-N" + "SMILES": "NC(=N)N1[C@@H](CCC1)C(=O)O", + "INCHIKEY": "ZXPRYJHVDMWTMA-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Nva_OMe", - "FULL_NAME": "(S)-2-amino-5-methoxypentanoic acid", - "IUPAC_CONDENSED": "Nva(OMe)", - "IUPAC": "(2S)-2-amino-5-methoxypentanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "amidino-Sar", + "FULL_NAME": "2-[carbamimidoyl(methyl)amino]acetic acid", + "IUPAC_CONDENSED": "amidino-Sar", + "IUPAC": "2-(((amino)(imino)methyl)(methyl)amino)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 147.174, - "LOGP": -0.1751000000000001, - "TPSA": 72.55, - "POPULARITY": 9, + "MOL_WT": 131.135, + "LOGP": -1.1037299999999999, + "TPSA": 90.41000000000001, + "POPULARITY": 13.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCOC)C(=O)O", - "INCHIKEY": "HBSSLDFHKZLODB-YFKPBYRVSA-N" + "SMILES": "NC(=N)N(C)CC(=O)O", + "INCHIKEY": "CVSVTCORWBXHQV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3ScPr", - "FULL_NAME": "(R)-3-amino-3-cyclopropylpropanoic acid", - "IUPAC_CONDENSED": "bAla(3S-cPr)", - "IUPAC": "(3R)-3-amino-3-cyclopropylpropanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", + "PQ_SYMBOL": "amino-sulfooxypropyl-oxazolethioate", + "FULL_NAME": "2-[(1S,2R)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-oxazole-4-carbothioic O-acid", + "IUPAC_CONDENSED": "amino-sulfooxypropyl-oxazolethioate", + "IUPAC": "(1S,2R)-1-amino-1-(5-hydroxy-4-((hydroxy)(thioxo)methyl)oxazol-2-yl)propan-2-yl hydrogen sulfate", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 7, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C1(CC1))CC(=O)O", - "INCHIKEY": "IHWFMMMLMIDKCB-RXMQYKEDSA-N" + "MOL_WT": 298.298, + "LOGP": -0.17859999999999965, + "TPSA": 156.10999999999999, + "POPULARITY": 4.9, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H]([C@H](OS(=O)(=O)O)C)c1nc(c(O)o1)C(O)=S", + "INCHIKEY": "ARRKNNQNBGDPEN-GBXIJSLDSA-N" }, { - "PQ_SYMBOL": "Phe_3F_4Me", - "FULL_NAME": "(S)-2-amino-3-(3-fluoro-4-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-F,4-Me)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "aminohydroxyhexyl-iminohexanetriol", + "FULL_NAME": "(2~{S},4~{R},5~{E})-5-[(5~{S})-5-azanyl-6-oxidanyl-hexyl]iminohexane-1,2,4-triol", + "IUPAC_CONDENSED": "aminohydroxyhexyl-iminohexanetriol", + "IUPAC": "(2S,4R,5E)-5-(((5S)-5-amino-6,6-dihydroxyhexyl)imino)hexane-1,2,4-triol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 278.34900000000005, + "LOGP": -1.6401999999999992, + "TPSA": 139.53, + "POPULARITY": 3.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(O)O)CCCC/N=C(\\C)[C@H](O)C[C@H](O)CO", + "INCHIKEY": "NOGRJEXZOQDSRE-WDLDIGNLSA-N" + }, + { + "PQ_SYMBOL": "azepan-2-ylAc", + "FULL_NAME": "2-(Azepan-2-yl)acetic acid", + "IUPAC_CONDENSED": "azepan-2-ylAc", + "IUPAC": "2-(1-azacycloheptan-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.0885200000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 4.6, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 157.21300000000002, + "LOGP": 0.9932999999999998, + "TPSA": 49.33, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)c(F)c1))C(=O)O", - "INCHIKEY": "MUTNDIMQYVVGMX-VIFPVBQESA-N" + "SMILES": "N1C(CCCCC1)CC(=O)O", + "INCHIKEY": "QZEBYGMFUIXUEF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Phe_2Me_4OMe", - "FULL_NAME": "(R)-2-amino-3-(4-methoxy-3-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2-Me,4-OMe)", - "IUPAC": "(2R)-2-amino-3-(4-methoxy-3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "azepan-3-ylPr", + "FULL_NAME": "3-(Azepan-3-yl)propanoic acid", + "IUPAC_CONDENSED": "azepan-3-ylPr", + "IUPAC": "3-(1-azacycloheptan-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9580199999999999, - "TPSA": 72.55, - "POPULARITY": 4.7, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 171.24, + "LOGP": 1.2409000000000001, + "TPSA": 49.33, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OC)c(C)c1))C(=O)O", - "INCHIKEY": "DXGNDDYTXLSPCE-SECBINFHSA-N" + "SMILES": "N1CC(CCCC1)CCC(=O)O", + "INCHIKEY": "BQPMVADLPWDNLY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_4OMe", - "FULL_NAME": "(S)-2-amino-3-(4-methoxy-3-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(4-methoxy-3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "azepan-4-ylAc", + "FULL_NAME": "2-(Azepan-4-yl)acetic acid", + "IUPAC_CONDENSED": "azepan-4-ylAc", + "IUPAC": "2-(1-azacycloheptan-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9580199999999999, - "TPSA": 72.55, - "POPULARITY": 6.7, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 157.21300000000002, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)c(C)c1))C(=O)O", - "INCHIKEY": "DXGNDDYTXLSPCE-VIFPVBQESA-N" + "SMILES": "N1CCC(CCC1)CC(=O)O", + "INCHIKEY": "MGZFMPKGTJRPAQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3Cl_4OMe", - "FULL_NAME": "(S)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Cl,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "azepan-4-ylAc_22diF", + "FULL_NAME": "O=C(O)C(F)(F)C1CCCNCC1", + "IUPAC_CONDENSED": "azepan-4-ylAc(2,2-diF)", + "IUPAC": "2-(1-azacycloheptan-4-yl)-2,2-difluoroacetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 229.66299999999998, - "LOGP": 1.303, - "TPSA": 72.55, - "POPULARITY": 6.3, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 193.19299999999998, + "LOGP": 1.096, + "TPSA": 49.33, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)c(Cl)c1))C(=O)O", - "INCHIKEY": "FVFCTFGTAWTEIF-QMMMGPOBSA-N" + "SMILES": "N1CCC(CCC1)C(F)(F)C(=O)O", + "INCHIKEY": "ARKVHXWVKRJYQT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3Cl_4Me", - "FULL_NAME": "(S)-2-amino-3-(3-chloro-4-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Cl,4-Me)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "azepan-4-yl_55diF_Ac", + "FULL_NAME": "2-(5,5-Difluoroazepan-4-yl)acetic acid", + "IUPAC_CONDENSED": "azepan-4-yl(5,5-diF)Ac", + "IUPAC": "2-(5,5-difluoro-1-azacycloheptan-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6028200000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 4.2, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 193.19299999999998, + "LOGP": 1.096, + "TPSA": 49.33, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)c(Cl)c1))C(=O)O", - "INCHIKEY": "AMMKDLMOXARMLH-VIFPVBQESA-N" + "SMILES": "N1CCC(C(F)(F)CC1)CC(=O)O", + "INCHIKEY": "CXPFAFDQLBAFHM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Nle_56dehydro_5Me", - "FULL_NAME": "(S)-2-amino-5-methylhex-5-enoic acid", - "IUPAC_CONDENSED": "Nle(5,6-dehydro,5-Me)", - "IUPAC": "(2S)-2-amino-5-methylhex-5-enoic acid", + "PQ_SYMBOL": "azepane-3-CO2H", + "FULL_NAME": "Azepane-3-carboxylic acid", + "IUPAC_CONDENSED": "azepane-3-CO2H", + "IUPAC": "1-azacycloheptane-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", + "CLASS": "beta", + "ANALOG": "Pro", "MOL_WT": 143.186, - "LOGP": 0.7545999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 8.2, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=C)C)C(=O)O", - "INCHIKEY": "OYGZAERTQAIZGU-LURJTMIESA-N" + "SMILES": "N1CC(CCCC1)C(=O)O", + "INCHIKEY": "DXCWXFLBYQNTOP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Nle_56dehydro_5Me", - "FULL_NAME": "(R)-2-amino-5-methylhex-5-enoic acid", - "IUPAC_CONDENSED": "D-Nle(5,6-dehydro,5-Me)", - "IUPAC": "(2R)-2-amino-5-methylhex-5-enoic acid", + "PQ_SYMBOL": "azepane-3R-CO2H", + "FULL_NAME": "(R)-azepane-3-carboxylic acid", + "IUPAC_CONDENSED": "azepane-3R-CO2H", + "IUPAC": "(3R)-azepane-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", + "CLASS": "beta", + "ANALOG": "Pro", "MOL_WT": 143.186, - "LOGP": 0.7545999999999999, - "TPSA": 63.32000000000001, - "POPULARITY": 7.4, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC(=C)C)C(=O)O", - "INCHIKEY": "OYGZAERTQAIZGU-ZCFIWIBFSA-N" + "SMILES": "N1C[C@@H](CCCC1)C(=O)O", + "INCHIKEY": "DXCWXFLBYQNTOP-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "D-Abu_cPr", - "FULL_NAME": "(R)-2-amino-4-cyclopropylbutanoic acid", - "IUPAC_CONDENSED": "D-Abu(cPr)", - "IUPAC": "(2R)-2-amino-4-cyclopropylbutanoic acid", + "PQ_SYMBOL": "azepane-4-CO2H", + "FULL_NAME": "Azepane-4-carboxylic acid", + "IUPAC_CONDENSED": "azepane-4-CO2H", + "IUPAC": "1-azacycloheptane-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ala", + "CLASS": "gamma", + "ANALOG": "Pro", "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 8.1, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 9.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC1(CC1))C(=O)O", - "INCHIKEY": "XQBROTNHOLWMJR-ZCFIWIBFSA-N" + "SMILES": "N1CCC(CCC1)C(=O)O", + "INCHIKEY": "BCVGGQNBSCMMPV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Hse_allyl", - "FULL_NAME": "O-allyl-L-homoserine", - "IUPAC_CONDENSED": "Hse(allyl)", - "IUPAC": "(2S)-2-amino-4-((prop-2-en-1-yl)oxy)butanoic acid", + "PQ_SYMBOL": "azetidin-2-ylAc", + "FULL_NAME": "(Azetidin-2-yl)acetic acid", + "IUPAC_CONDENSED": "azetidin-2-ylAc", + "IUPAC": "2-(azetidin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 159.185, - "LOGP": -0.009000000000000397, - "TPSA": 72.55, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 115.13199999999999, + "LOGP": -0.17700000000000032, + "TPSA": 49.33, "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCOCC=C)C(=O)O", - "INCHIKEY": "PWVANPLCFRYAIN-LURJTMIESA-N" + "SMILES": "N1C(CC1)CC(=O)O", + "INCHIKEY": "LDPCMSFHHDVNDF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-hLeu_Me", - "FULL_NAME": "(R)-2-amino-5,5-dimethylhexanoic acid", - "IUPAC_CONDENSED": "D-hLeu(Me)", - "IUPAC": "(2R)-2-amino-5,5-dimethylhexanoic acid", + "PQ_SYMBOL": "azetidin-3-yl3-OHAc_22diF", + "FULL_NAME": "2,2-Difluoro-2-(3-hydroxyazetidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "azetidin-3-yl(3-OH)Ac(2,2-diF)", + "IUPAC": "2,2-difluoro-2-(3-hydroxy-azetidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.22899999999998, - "LOGP": 1.2245999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 167.11100000000002, + "LOGP": -0.9594, + "TPSA": 69.56, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC(C)(C)C)C(=O)O", - "INCHIKEY": "HMQBHFUPSBOCOE-ZCFIWIBFSA-N" + "SMILES": "N1CC(O)(C1)C(F)(F)C(=O)O", + "INCHIKEY": "QUPJOLPZCCUCFN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-hPhe_4CF3", - "FULL_NAME": "(R)-2-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(4-CF3)", - "IUPAC": "(2R)-2-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "azetidin-3-yl3-OHAc_2F", + "FULL_NAME": "2-Fluoro-2-(3-hydroxyazetidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "azetidin-3-yl(3-OH)Ac(2-F)", + "IUPAC": "2-fluoro-2-(3-hydroxy-azetidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999995, - "LOGP": 2.0499, - "TPSA": 63.32000000000001, - "POPULARITY": 4.7, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 149.121, + "LOGP": -1.2566000000000004, + "TPSA": 69.56, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccc(cc1)C(F)(F)F))C(=O)O", - "INCHIKEY": "VOINSBLLXKDEJC-SECBINFHSA-N" + "SMILES": "N1CC(O)(C1)C(F)C(=O)O", + "INCHIKEY": "RHWQOTKNPGZOMB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "hPhe_26diF", - "FULL_NAME": "(S)-2-amino-4-(2,6-difluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(2,6-diF)", - "IUPAC": "(2S)-2-amino-4-(2,6-difluorophenyl)butanoic acid", + "PQ_SYMBOL": "azetidin-3-yl3-OHAc_2OH", + "FULL_NAME": "2-Hydroxy-2-(3-hydroxyazetidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "azetidin-3-yl(3-OH)Ac(2-OH)", + "IUPAC": "2-hydroxy-2-(3-hydroxy-azetidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999998, - "LOGP": 1.3093, - "TPSA": 63.32000000000001, - "POPULARITY": 5, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 147.13, + "LOGP": -2.2338, + "TPSA": 89.79, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(c(F)cccc1F))C(=O)O", - "INCHIKEY": "OWSJVBLJVRUDJX-VIFPVBQESA-N" + "SMILES": "N1CC(O)(C1)C(O)C(=O)O", + "INCHIKEY": "SCAZRPIZASLVCS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_5Br", - "FULL_NAME": "(S)-2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,5-Br)", - "IUPAC": "(2S)-2-amino-3-(5-bromo-2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "azetidin-3-yl3-OMeAc_22diF", + "FULL_NAME": "2,2-Difluoro-2-(3-methoxyazetidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "azetidin-3-yl(3-OMe)Ac(2,2-diF)", + "IUPAC": "2,2-difluoro-2-(3-methoxy-azetidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 274.114, - "LOGP": 1.4121000000000001, - "TPSA": 72.55, - "POPULARITY": 3.1, + "CLASS": "gamma", + "ANALOG": "Ser", + "MOL_WT": 181.138, + "LOGP": -0.3053000000000002, + "TPSA": 58.56, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Br)ccc1OC))C(=O)O", - "INCHIKEY": "REWQRRCVTMPNHM-QMMMGPOBSA-N" + "SMILES": "N1CC(OC)(C1)C(F)(F)C(=O)O", + "INCHIKEY": "AJHDYLLQAJGVQB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_5Br", - "FULL_NAME": "(S)-2-amino-3-(5-bromo-2-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,5-Br)", - "IUPAC": "(2S)-2-amino-3-(5-bromo-2-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "azetidin-3-ylAc", + "FULL_NAME": "2-(azetidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "azetidin-3-ylAc", + "IUPAC": "2-(azetidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 278.533, - "LOGP": 2.0569, - "TPSA": 63.32000000000001, - "POPULARITY": 2.9, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 115.13199999999999, + "LOGP": -0.31949999999999995, + "TPSA": 49.33, + "POPULARITY": 10.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Br)ccc1Cl))C(=O)O", - "INCHIKEY": "WHUPPRGZWKRSEB-QMMMGPOBSA-N" + "SMILES": "N1CC(C1)CC(=O)O", + "INCHIKEY": "SCBDSTCOJNNUCN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-Nle_vinyl", - "FULL_NAME": "(S)-2-(methylamino)oct-7-enoic acid", - "IUPAC_CONDENSED": "Me-Nle(vinyl)", - "IUPAC": "(2S)-2-(methylamino)oct-7-enoic acid", + "PQ_SYMBOL": "azetidin-3-ylAc_22diMe", + "FULL_NAME": "2-(Azetidin-3-yl)-2-methylpropanoic acid", + "IUPAC_CONDENSED": "azetidin-3-ylAc(2,2-diMe)", + "IUPAC": "2-(azetidin-3-yl)-2-methylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 171.24, - "LOGP": 1.4054, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.31659999999999994, "TPSA": 49.33, - "POPULARITY": 8.3, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCCCC=C)C(=O)O", - "INCHIKEY": "GKWXPYKDCRDLFL-QMMMGPOBSA-N" + "SMILES": "N1CC(C1)C(C)(C)C(=O)O", + "INCHIKEY": "CKADDBBZFSBVNZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "aMehPhe", - "FULL_NAME": "(S)-2-amino-2-methyl-4-phenylbutanoic acid", - "IUPAC_CONDENSED": "aMehPhe", - "IUPAC": "(2S)-2-amino-2-methyl-4-phenylbutanoic acid", + "PQ_SYMBOL": "azetidin-3-ylAc_2F", + "FULL_NAME": "2-(Azetidin-3-yl)-2-fluoroacetic acid", + "IUPAC_CONDENSED": "azetidin-3-ylAc(2-F)", + "IUPAC": "2-(azetidin-3-yl)-2-fluoroacetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.4212, - "TPSA": 63.32000000000001, - "POPULARITY": 8.7, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 133.122, + "LOGP": -0.3715000000000002, + "TPSA": 49.33, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCc1(ccccc1))C(=O)O", - "INCHIKEY": "PHZKTNAAGCQMAO-NSHDSACASA-N" + "SMILES": "N1CC(C1)C(F)C(=O)O", + "INCHIKEY": "GLIZPVGFQMDMHL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_2F", - "FULL_NAME": "(S)-2-amino-3-(2'-fluoro-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(2-F))", - "IUPAC": "(2S)-2-amino-3-(4-(2-fluorophenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "azetidin-3-ylAc_2Me", + "FULL_NAME": "2-(Azetidin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "azetidin-3-ylAc(2-Me)", + "IUPAC": "2-(azetidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 259.28, - "LOGP": 2.4471, - "TPSA": 63.32000000000001, - "POPULARITY": 4.9, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 129.159, + "LOGP": -0.07349999999999995, + "TPSA": 49.33, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2F)))C(=O)O", - "INCHIKEY": "JSOJVEHPJNZBIZ-AWEZNQCLSA-N" + "SMILES": "N1CC(C1)C(C)C(=O)O", + "INCHIKEY": "AYXWYUKDVYYPKN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn4NO2-G", - "FULL_NAME": "(4-nitrobenzyl)glycine", - "IUPAC_CONDENSED": "Bn(4-NO2)-Gly", - "IUPAC": "2-(((4-nitrophenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidin-3-ylAc_2Me_2OH", + "FULL_NAME": "CC(O)(C(=O)O)C1CNC1", + "IUPAC_CONDENSED": "azetidin-3-ylAc(2-Me,2-OH)", + "IUPAC": "2-(azetidin-3-yl)-2-hydroxypropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 210.18899999999996, - "LOGP": 0.7690000000000001, - "TPSA": 92.47000000000001, - "POPULARITY": 7.3, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 145.158, + "LOGP": -0.9586000000000006, + "TPSA": 69.56, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "WNQZQOVOWAVAHI-UHFFFAOYSA-N" + "SMILES": "N1CC(C1)C(O)(C)C(=O)O", + "INCHIKEY": "HASOLIQVYVSJMB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn3Me-G", - "FULL_NAME": "(3-methylbenzyl)glycine", - "IUPAC_CONDENSED": "Bn(3-Me)-Gly", - "IUPAC": "2-(((3-methylphenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidin-3-ylPr", + "FULL_NAME": "3-(Azetidin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "azetidin-3-ylPr", + "IUPAC": "3-(azetidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 179.21899999999997, - "LOGP": 1.16922, + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 129.15900000000002, + "LOGP": 0.07059999999999994, "TPSA": 49.33, - "POPULARITY": 14.3, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(cccc(C)c1))CC(=O)O", - "INCHIKEY": "SGXUVYXVOSVNPH-UHFFFAOYSA-N" + "SMILES": "N1CC(C1)CCC(=O)O", + "INCHIKEY": "YXCDCEDVDFXYCL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn3F-G", - "FULL_NAME": "(3-fluorobenzyl)glycine", - "IUPAC_CONDENSED": "Bn(3-F)-Gly", - "IUPAC": "2-(((3-fluorophenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidin-3-ylPr_2F", + "FULL_NAME": "3-(Azetidin-3-yl)-2-fluoropropanoic acid", + "IUPAC_CONDENSED": "azetidin-3-ylPr(2-F)", + "IUPAC": "3-(azetidin-3-yl)-2-fluoropropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 183.18199999999996, - "LOGP": 0.9999000000000002, + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 147.149, + "LOGP": 0.018600000000000116, "TPSA": 49.33, - "POPULARITY": 10.1, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(cccc(F)c1))CC(=O)O", - "INCHIKEY": "FYGJHZLHWJYEAC-UHFFFAOYSA-N" + "SMILES": "N1CC(C1)CC(F)C(=O)O", + "INCHIKEY": "TXSHAUXWCZQNKJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn2Me-G", - "FULL_NAME": "(2-methylbenzyl)glycine", - "IUPAC_CONDENSED": "Bn(2-Me)-Gly", - "IUPAC": "2-(((2-methylphenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidin-3-yl_3CN_Pr", + "FULL_NAME": "3-(3-Cyanoazetidin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "azetidin-3-yl(3-CN)Pr", + "IUPAC": "3-(3-(nitrilomethyl)-azetidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 179.21899999999997, - "LOGP": 1.16922, - "TPSA": 49.33, - "POPULARITY": 14, + "CLASS": "delta", + "ANALOG": "X", + "MOL_WT": 154.169, + "LOGP": -0.03562000000000026, + "TPSA": 73.12, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccccc1C))CC(=O)O", - "INCHIKEY": "FSHQMEULJGMJPU-UHFFFAOYSA-N" + "SMILES": "N1CC(C#N)(C1)CCC(=O)O", + "INCHIKEY": "BVMKLVSUUYHJMM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn3Br-G", - "FULL_NAME": "(3-bromobenzyl)glycine", - "IUPAC_CONDENSED": "Bn(3-Br)-Gly", - "IUPAC": "2-(((3-bromophenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidin-3-yl_3F_Ac", + "FULL_NAME": "2-(3-Fluoroazetidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "azetidin-3-yl(3-F)Ac", + "IUPAC": "2-(3-fluoro-azetidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 244.08799999999997, - "LOGP": 1.6233, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 133.122, + "LOGP": -0.22740000000000032, "TPSA": 49.33, - "POPULARITY": 8.5, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(cccc(Br)c1))CC(=O)O", - "INCHIKEY": "VQMCEIXNBBYYAF-UHFFFAOYSA-N" + "SMILES": "N1CC(F)(C1)CC(=O)O", + "INCHIKEY": "QBEKNCADVSALIV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn2Br-G", - "FULL_NAME": "(2-bromobenzyl)glycine", - "IUPAC_CONDENSED": "Bn(2-Br)-Gly", - "IUPAC": "2-(((2-bromophenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidin-3-yl_3Me_Pr", + "FULL_NAME": "3-(3-Methylazetidin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "azetidin-3-yl(3-Me)Pr", + "IUPAC": "3-(3-methyl-azetidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 244.08799999999997, - "LOGP": 1.6233000000000002, + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, "TPSA": 49.33, - "POPULARITY": 9.2, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccccc1Br))CC(=O)O", - "INCHIKEY": "KHUZHEPVJSJMMQ-UHFFFAOYSA-N" + "SMILES": "N1CC(C)(C1)CCC(=O)O", + "INCHIKEY": "NDRFNSGQGOIMNV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn2Cl-G", - "FULL_NAME": "(2-chlorobenzyl)glycine", - "IUPAC_CONDENSED": "Bn(2-Cl)-Gly", - "IUPAC": "2-(((2-chlorophenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidin-3-yl_3OH_Ac", + "FULL_NAME": "2-(3-Hydroxyazetidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "azetidin-3-yl(3-OH)Ac", + "IUPAC": "2-(3-hydroxy-azetidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 199.63699999999994, - "LOGP": 1.5142, - "TPSA": 49.33, - "POPULARITY": 11.5, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 131.131, + "LOGP": -1.2046000000000006, + "TPSA": 69.56, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccccc1Cl))CC(=O)O", - "INCHIKEY": "CBQHOZRSTUYWGQ-UHFFFAOYSA-N" + "SMILES": "N1CC(O)(C1)CC(=O)O", + "INCHIKEY": "IJAMLRCIYUCTPK-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMbzl-G", - "FULL_NAME": "(4-methylbenzyl)glycine", - "IUPAC_CONDENSED": "Mbzl-Gly", - "IUPAC": "2-(((4-methylphenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidin-3-yl_3OMe_Ac", + "FULL_NAME": "2-(3-Methoxyazetidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "azetidin-3-yl(3-OMe)Ac", + "IUPAC": "2-(3-methoxy-azetidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 179.21899999999997, - "LOGP": 1.16922, - "TPSA": 49.33, - "POPULARITY": 13.6, + "CLASS": "gamma", + "ANALOG": "Ser", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5505000000000002, + "TPSA": 58.56, + "POPULARITY": 5.1, + "PROTECTED": "TRUE", + "SMILES": "N1CC(OC)(C1)CC(=O)O", + "INCHIKEY": "MQWACXONDOABMC-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "azetidin-4-one-2-CO2H", + "FULL_NAME": "(2S)-4-oxoazetidine-2-carboxylic acid", + "IUPAC_CONDENSED": "azetidin-4-one-2-CO2H", + "IUPAC": "(2S)-4-oxoazetidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 115.08799999999998, + "LOGP": -1.0405, + "TPSA": 66.4, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccc(C)cc1))CC(=O)O", - "INCHIKEY": "LZBYHWQHNZFDSR-UHFFFAOYSA-N" + "SMILES": "O=C1C[C@H](N1)C(=O)O", + "INCHIKEY": "YSPMLLKKKHCTBN-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "NMob-G", - "FULL_NAME": "(4-methoxybenzyl)glycine", - "IUPAC_CONDENSED": "Mob-Gly", - "IUPAC": "2-(((4-methoxyphenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidine-3-CO2H", + "FULL_NAME": "azetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H", + "IUPAC": "azetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 195.21799999999996, - "LOGP": 0.8694000000000002, - "TPSA": 58.56, - "POPULARITY": 13, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 101.10499999999999, + "LOGP": -0.7096000000000002, + "TPSA": 49.33, + "POPULARITY": 12.6, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccc(OC)cc1))CC(=O)O", - "INCHIKEY": "QEOHOHDWOLGNLN-UHFFFAOYSA-N" + "SMILES": "N1CC(C1)C(=O)O", + "INCHIKEY": "GFZWHAAOIVMHOI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn4F-G", - "FULL_NAME": "(4-fluorobenzyl)glycine", - "IUPAC_CONDENSED": "Bn(4-F)-Gly", - "IUPAC": "2-(((4-fluorophenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3CH2CHF2", + "FULL_NAME": "3-(2,2-Difluoroethyl)azetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-CH2CHF2)", + "IUPAC": "3-(2,2-difluoroethyl)azetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 183.18199999999996, - "LOGP": 0.9999000000000002, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 165.139, + "LOGP": 0.3158, "TPSA": 49.33, - "POPULARITY": 9.2, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccc(F)cc1))CC(=O)O", - "INCHIKEY": "NWZUJCANYJTQFS-UHFFFAOYSA-N" + "SMILES": "N1CC(C1)(CC(F)F)C(=O)O", + "INCHIKEY": "KVDITABIXXQVGJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NBn4CF3-G", - "FULL_NAME": "(4-(trifluoromethyl)benzyl)glycine", - "IUPAC_CONDENSED": "Bn(4-CF3)-Gly", - "IUPAC": "2-(((4-(trifluoromethyl)phenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3CH2F", + "FULL_NAME": "3-(Fluoromethyl)azetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-CH2F)", + "IUPAC": "3-(fluoromethyl)azetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 233.18899999999994, - "LOGP": 1.8796000000000002, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 133.12199999999999, + "LOGP": -0.36989999999999995, "TPSA": 49.33, - "POPULARITY": 8, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccc(cc1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "PWHUOSWTEIHEEV-UHFFFAOYSA-N" + "SMILES": "N1CC(CF)(C1)C(=O)O", + "INCHIKEY": "SPIKXXPYVIKXMI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Lys_Poc", - "FULL_NAME": "N6-((prop-2-yn-1-yloxy)carbonyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(Poc)", - "IUPAC": "(2S)-2-amino-6-((prop-2-yn-1-yl)oxycarbonylamino)hexanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3CN", + "FULL_NAME": "3-Cyano-3-azetidinecarboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-CN)", + "IUPAC": "3-cyanoazetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 228.24799999999996, - "LOGP": -0.0719999999999994, - "TPSA": 101.64999999999999, - "POPULARITY": 3.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 126.11499999999998, + "LOGP": -0.81582, + "TPSA": 73.12, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "C#CCOC(=O)NCCCC[C@H](N)C(=O)O", - "INCHIKEY": "KRFMMSZGIQEBIJ-QMMMGPOBSA-N" + "SMILES": "N1CC(C#N)(C1)C(=O)O", + "INCHIKEY": "UXYXRPVBONLRAD-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Nallyl-F", - "FULL_NAME": "allyl-L-phenylalanine", - "IUPAC_CONDENSED": "allyl-Phe", - "IUPAC": "(2S)-3-phenyl-2-((prop-2-en-1-yl)amino)propanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3Et", + "FULL_NAME": "3-Ethylazetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-Et)", + "IUPAC": "3-ethylazetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 205.257, - "LOGP": 1.4579, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 129.159, + "LOGP": 0.07059999999999994, "TPSA": 49.33, - "POPULARITY": 8.1, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N(CC=C)[C@@H](Cc1(ccccc1))C(=O)O", - "INCHIKEY": "HSASCPKHTQHHLP-NSHDSACASA-N" + "SMILES": "N1CC(CC)(C1)C(=O)O", + "INCHIKEY": "HCFIMLHWRVBLOE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Nbut3enyl-A", - "FULL_NAME": "but-3-en-1-yl-L-alanine", - "IUPAC_CONDENSED": "but-3-enyl-Ala", - "IUPAC": "(2S)-2-((but-3-en-1-yl)amino)propanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3EtOMe", + "FULL_NAME": "3-(2-Methoxyethyl)azetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-EtOMe)", + "IUPAC": "3-(2-methoxyethyl)azetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 143.186, - "LOGP": 0.6252000000000002, - "TPSA": 49.33, - "POPULARITY": 11.2, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.3029, + "TPSA": 58.56, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N(CCC=C)[C@@H](C)C(=O)O", - "INCHIKEY": "BIBPZLSHNULEDH-LURJTMIESA-N" + "SMILES": "N1CC(CCOC)(C1)C(=O)O", + "INCHIKEY": "OQPGBCATOVPRAI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Nbut3enyl-L", - "FULL_NAME": "but-3-en-1-yl-L-leucine", - "IUPAC_CONDENSED": "but-3-enyl-Leu", - "IUPAC": "(2S)-2-((but-3-en-1-yl)amino)-4-methylpentanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3F", + "FULL_NAME": "3-Fluoro-3-azetidinecarboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-F)", + "IUPAC": "3-fluoroazetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 185.267, - "LOGP": 1.6514000000000002, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 119.09499999999998, + "LOGP": -0.6175000000000002, "TPSA": 49.33, - "POPULARITY": 6.6, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N(CCC=C)[C@@H](CC(C)C)C(=O)O", - "INCHIKEY": "XRNXJJCFVVIGFC-VIFPVBQESA-N" + "SMILES": "N1CC(F)(C1)C(=O)O", + "INCHIKEY": "HIFHBCHSYYDAJN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "hPhe_4CN", - "FULL_NAME": "(S)-2-amino-4-(4-cyanophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(4-CN)", - "IUPAC": "(2S)-2-amino-4-(4-(nitrilomethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3Me", + "FULL_NAME": "3-Methylazetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-Me)", + "IUPAC": "3-methylazetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999998, - "LOGP": 0.9027799999999999, - "TPSA": 87.11, - "POPULARITY": 5.3, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 115.13199999999998, + "LOGP": -0.31949999999999995, + "TPSA": 49.33, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(ccc(C#N)cc1))C(=O)O", - "INCHIKEY": "KCYCPUKPRHBVCZ-JTQLQIEISA-N" + "SMILES": "N1CC(C)(C1)C(=O)O", + "INCHIKEY": "KFNKFPRGDANMEX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Nvinyl-G", - "FULL_NAME": "N-vinylglycine", - "IUPAC_CONDENSED": "vinyl-Gly", - "IUPAC": "2-(ethenylamino)acetic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3MeOH", + "FULL_NAME": "3-(Hydroxymethyl)azetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-MeOH)", + "IUPAC": "3-(hydroxymethyl)azetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 101.10499999999999, - "LOGP": -0.19590000000000024, - "TPSA": 49.33, - "POPULARITY": 10.4, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 131.131, + "LOGP": -1.3470999999999997, + "TPSA": 69.56, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N(C=C)CC(=O)O", - "INCHIKEY": "CUHFCSMYBZBTIT-UHFFFAOYSA-N" + "SMILES": "N1CC(CO)(C1)C(=O)O", + "INCHIKEY": "CTKOKGGHIAYFMP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Ala_pyrid2yl_5Me", - "FULL_NAME": "(R)-2-amino-3-(5-methylpyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "D-Ala(pyrid-2-yl(5-Me))", - "IUPAC": "(2R)-2-amino-3-(5-methylpyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3MeOMe", + "FULL_NAME": "3-(Methoxymethyl)azetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-MeOMe)", + "IUPAC": "3-(methoxymethyl)azetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.20699999999997, - "LOGP": 0.3444200000000001, - "TPSA": 76.21, - "POPULARITY": 3.4, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 145.158, + "LOGP": -0.6929999999999998, + "TPSA": 58.56, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(C)cn1))C(=O)O", - "INCHIKEY": "KGYQCBBDLIEYEA-MRVPVSSYSA-N" + "SMILES": "N1CC(C1)(COC)C(=O)O", + "INCHIKEY": "JCLRGYAJXCZPHQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2ethynyl", - "FULL_NAME": "(S)-2-amino-3-(2-ethynylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-ethynyl)", - "IUPAC": "(2S)-2-amino-3-(2-(ethynyl)phenyl)propanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3OEt", + "FULL_NAME": "3-Ethoxyazetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-OEt)", + "IUPAC": "3-ethoxyazetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 189.21399999999997, - "LOGP": 0.6223000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5505000000000002, + "TPSA": 58.56, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C#C))C(=O)O", - "INCHIKEY": "APKBULUIYAENSD-JTQLQIEISA-N" + "SMILES": "N1CC(OCC)(C1)C(=O)O", + "INCHIKEY": "RLENEUIXGITAMT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-hPhe_2OCF3", - "FULL_NAME": "(R)-2-amino-4-(2-(trifluoromethoxy)phenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2-OCF3)", - "IUPAC": "(2R)-2-amino-4-(2-((trifluoromethyl)oxy)phenyl)butanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3OH", + "FULL_NAME": "3-Hydroxyazetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-OH)", + "IUPAC": "3-hydroxyazetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 263.2149999999999, - "LOGP": 1.9297, - "TPSA": 72.55, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 117.10399999999998, + "LOGP": -1.5946999999999998, + "TPSA": 69.56, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(ccccc1OC(F)(F)F))C(=O)O", - "INCHIKEY": "AKBSJHPDJHJGOW-MRVPVSSYSA-N" + "SMILES": "N1CC(O)(C1)C(=O)O", + "INCHIKEY": "CQFLYEKKMHZALH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid2yl_4Me", - "FULL_NAME": "(S)-2-amino-3-(4-methylpyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-2-yl(4-Me))", - "IUPAC": "(2S)-2-amino-3-(4-methylpyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3OMe", + "FULL_NAME": "3-Methoxyazetidine-3-carboxylic acid", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-OMe)", + "IUPAC": "3-methoxyazetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.20699999999997, - "LOGP": 0.3444200000000001, - "TPSA": 76.21, - "POPULARITY": 4.1, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 131.131, + "LOGP": -0.9406000000000001, + "TPSA": 58.56, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)ccn1))C(=O)O", - "INCHIKEY": "YRWVUIFELULWFC-QMMMGPOBSA-N" + "SMILES": "N1CC(OC)(C1)C(=O)O", + "INCHIKEY": "SYOIGABPTOWTOE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "DL-aMeGaba", - "FULL_NAME": "4-aminopentanoic acid", - "IUPAC_CONDENSED": "DL-aMeGaba", - "IUPAC": "4-aminopentanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3Ph_2F", + "FULL_NAME": "azetidine-3-CO2H(3-Ph(2-F))", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-Ph(2-F))", + "IUPAC": "3-(2-fluorophenyl)azetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 18.1, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 195.19299999999996, + "LOGP": 0.7512999999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NC(C)CCC(=O)O", - "INCHIKEY": "ABSTXSZPGHDTAF-UHFFFAOYSA-N" + "SMILES": "N1CC(C1)(c2(ccccc2F))C(=O)O", + "INCHIKEY": "KUSABNBSDCNYDS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Nva_g_gdiF", - "FULL_NAME": "(S)-2-amino-4,4-difluoropentanoic acid", - "IUPAC_CONDENSED": "Nva(g,g-diF)", - "IUPAC": "(2S)-2-amino-4,4-difluoropentanoic acid", + "PQ_SYMBOL": "azetidine-3-CO2H_3Ph_3F", + "FULL_NAME": "azetidine-3-CO2H(3-Ph(3-F))", + "IUPAC_CONDENSED": "azetidine-3-CO2H(3-Ph(3-F))", + "IUPAC": "3-(3-fluorophenyl)azetidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 153.12800000000001, - "LOGP": 0.44359999999999994, - "TPSA": 63.32000000000001, - "POPULARITY": 6.5, + "MOL_WT": 195.19299999999996, + "LOGP": 0.7512999999999999, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(C)(F)F)C(=O)O", - "INCHIKEY": "HNZGXYVBLJPLTD-VKHMYHEASA-N" + "SMILES": "N1CC(C1)(c2(cccc(F)c2))C(=O)O", + "INCHIKEY": "RUCKBKAOYZRMJZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "N_5carboxypentyl-G", - "FULL_NAME": "6-((carboxymethyl)amino)hexanoic acid", - "IUPAC_CONDENSED": "5-carboxypentyl-Gly", - "IUPAC": "6-((2-hydroxy-2-oxoethyl)amino)hexanoic acid", + "PQ_SYMBOL": "azocan-5-ylAc", + "FULL_NAME": "2-(Azocan-5-yl)acetic acid", + "IUPAC_CONDENSED": "azocan-5-ylAc", + "IUPAC": "2-(1-azacyclooctan-5-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 189.21099999999998, - "LOGP": 0.30559999999999954, - "TPSA": 86.63000000000001, - "POPULARITY": 11.1, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 171.24, + "LOGP": 1.2409000000000001, + "TPSA": 49.33, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "N(CCCCCC(=O)O)CC(=O)O", - "INCHIKEY": "TUOBABBAWKYTHA-UHFFFAOYSA-N" + "SMILES": "N1CCCC(CCC1)CC(=O)O", + "INCHIKEY": "OIBBNZLVAZSUQZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "pyrrolidin-2S-ylPr", - "FULL_NAME": "(S)-3-(pyrrolidin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "pyrrolidin-2S-ylPr", - "IUPAC": "3-((2S)-pyrrolidin-2-yl)propanoic acid", + "PQ_SYMBOL": "azocane-5-CO2H", + "FULL_NAME": "Azocane-5-carboxylic acid", + "IUPAC_CONDENSED": "azocane-5-CO2H", + "IUPAC": "1-azacyclooctane-5-carboxylic acid", "TYPE": "Backbone", - "CLASS": "gamma", + "CLASS": "delta", "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.6032, + "MOL_WT": 157.213, + "LOGP": 0.8507999999999998, "TPSA": 49.33, - "POPULARITY": 11.4, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CCC1)CCC(=O)O", - "INCHIKEY": "HIDODKLFTVMWQL-LURJTMIESA-N" + "SMILES": "N1CCCC(CCC1)C(=O)O", + "INCHIKEY": "REDKJPXXOWMWEM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-3Pal_6Me", - "FULL_NAME": "(S)-2-(methylamino)-3-(6-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Me-3Pal(6-Me)", - "IUPAC": "(2S)-2-(methylamino)-3-(6-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "b-3-oxa-Ac4c", + "FULL_NAME": "2-(3-aminooxetan-3-yl)acetic acid", + "IUPAC_CONDENSED": "b-3-oxa-Ac4c", + "IUPAC": "2-(3-amino-1-oxacyclobutan-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999998, - "LOGP": 0.6051199999999999, - "TPSA": 62.22, - "POPULARITY": 4.1, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 131.131, + "LOGP": -0.8112000000000004, + "TPSA": 72.55, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(ccc(C)nc1))C(=O)O", - "INCHIKEY": "GQTLMMCPKUQWBP-VIFPVBQESA-N" + "SMILES": "NC1(COC1)CC(=O)O", + "INCHIKEY": "JWDQOMXRJMVQIQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Arg_pyrrolidino", - "FULL_NAME": "(S)-2-amino-5-(pyrrolidine-1-carboximidamido)pentanoic acid", - "IUPAC_CONDENSED": "Arg(pyrrolidino)", - "IUPAC": "(2S)-2-amino-5-(((imino)pyrrolidin-1-ylmethyl)amino)pentanoic acid", + "PQ_SYMBOL": "b-3-oxa-Ac6c", + "FULL_NAME": "2-(3-Aminooxan-3-yl)acetic acid", + "IUPAC_CONDENSED": "b-3-oxa-Ac6c", + "IUPAC": "2-(3-amino-oxan-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 228.29599999999996, - "LOGP": -0.20132999999999895, - "TPSA": 102.44000000000001, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.031000000000000194, + "TPSA": 72.55, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNC(=N)N1(CCCC1))C(=O)O", - "INCHIKEY": "HDXHWGSPJWIYMM-QMMMGPOBSA-N" + "SMILES": "NC1(CCCOC1)CC(=O)O", + "INCHIKEY": "KKOAGCQXFCPYMD-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-homoPip", - "FULL_NAME": "(R)-azepane-2-carboxylic acid", - "IUPAC_CONDENSED": "D-homoPip", - "IUPAC": "(2R)-1-azacycloheptane-2-carboxylic acid", + "PQ_SYMBOL": "b-4-aza-Ac6c", + "FULL_NAME": "2-(4-aminopiperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "b-4-aza-Ac6c", + "IUPAC": "2-(4-aminopiperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.6032, - "TPSA": 49.33, - "POPULARITY": 5.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 158.201, + "LOGP": -0.45800000000000046, + "TPSA": 75.35, + "POPULARITY": 8.7, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CCCCC1)C(=O)O", - "INCHIKEY": "OPFURXRZISKMJV-ZCFIWIBFSA-N" + "SMILES": "NC1(CCNCC1)CC(=O)O", + "INCHIKEY": "RYPZAKWOLNJEHN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-Ser_cBu", - "FULL_NAME": "O-cyclobutyl-N-methyl-L-serine", - "IUPAC_CONDENSED": "Me-Ser(cBu)", - "IUPAC": "(2S)-3-(cyclobutoxy)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "b-4-oxa-Ac6c", + "FULL_NAME": "2-(4-aminotetrahydro-2H-pyran-4-yl)acetic acid", + "IUPAC_CONDENSED": "b-4-oxa-Ac6c", + "IUPAC": "2-(4-amino-oxan-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Ser", - "MOL_WT": 173.212, - "LOGP": 0.22809999999999925, - "TPSA": 58.56, - "POPULARITY": 4.2, + "MOL_WT": 159.185, + "LOGP": -0.031000000000000638, + "TPSA": 72.55, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](COC1(CCC1))C(=O)O", - "INCHIKEY": "BFRITKJPGLNNES-ZETCQYMHSA-N" + "SMILES": "NC1(CCOCC1)CC(=O)O", + "INCHIKEY": "QRIAWCUEIMQLGG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla-Gly", - "FULL_NAME": "(3-aminopropanoyl)glycine", - "IUPAC_CONDENSED": "bAla-Gly", - "IUPAC": "2-(2-aminoethylcarbonylamino)acetic acid", + "PQ_SYMBOL": "b-4-thia-Ac6c", + "FULL_NAME": "2-(4-aminotetrahydro-2H-thiopyran-4-yl)acetic acid", + "IUPAC_CONDENSED": "b-4-thia-Ac6c", + "IUPAC": "2-(4-amino-thian-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 146.14600000000002, - "LOGP": -1.463999999999999, - "TPSA": 92.42, - "POPULARITY": 13.8, + "CLASS": "beta", + "ANALOG": "Met", + "MOL_WT": 175.253, + "LOGP": 0.6856, + "TPSA": 63.32000000000001, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CCN)CC(=O)O", - "INCHIKEY": "QDHYJVJAGQLHBA-UHFFFAOYSA-N" + "SMILES": "NC1(CCSCC1)CC(=O)O", + "INCHIKEY": "AGEPUGUICFKKBP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla-Lys", - "FULL_NAME": "(3-aminopropanoyl)-L-lysine", - "IUPAC_CONDENSED": "bAla-Lys", - "IUPAC": "(2S)-6-amino-2-(2-aminoethylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "b2-3-oxa-Ac6c", + "FULL_NAME": "3-(aminomethyl)oxane-3-carboxylic Acid", + "IUPAC_CONDENSED": "b2-3-oxa-Ac6c", + "IUPAC": "3-(aminomethyl)oxane-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 217.26899999999998, - "LOGP": -0.9663999999999981, - "TPSA": 118.44000000000001, - "POPULARITY": 6.6, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.17349999999999982, + "TPSA": 72.55, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CCN)[C@@H](CCCCN)C(=O)O", - "INCHIKEY": "PLDCWKCPEXNWJH-ZETCQYMHSA-N" + "SMILES": "NCC1(CCCOC1)C(=O)O", + "INCHIKEY": "INHDQDDHTKYUOB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla-Phe", - "FULL_NAME": "(3-aminopropanoyl)-L-phenylalanine", - "IUPAC_CONDENSED": "bAla-Phe", - "IUPAC": "(2S)-2-(2-aminoethylcarbonylamino)-3-phenylpropanoic acid", + "PQ_SYMBOL": "b2-4-aza-Ac6c", + "FULL_NAME": "4-(Aminomethyl)piperidine-4-carboxylic acid", + "IUPAC_CONDENSED": "b2-4-aza-Ac6c", + "IUPAC": "4-(aminomethyl)piperidine-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 236.27100000000004, - "LOGP": 0.14730000000000038, - "TPSA": 92.42, - "POPULARITY": 8.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 158.201, + "LOGP": -0.6005000000000003, + "TPSA": 75.35, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CCN)[C@@H](Cc1(ccccc1))C(=O)O", - "INCHIKEY": "FLJLAJANCPPHDW-JTQLQIEISA-N" + "SMILES": "NCC1(CCNCC1)C(=O)O", + "INCHIKEY": "MVSUXCVXOPOLOF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_2Cl", - "FULL_NAME": "(R)-3-amino-4-(2-chlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(2-Cl))", - "IUPAC": "(3R)-3-amino-4-(2-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "b2-4-oxa-Ac6c", + "FULL_NAME": "4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylic acid", + "IUPAC_CONDENSED": "b2-4-oxa-Ac6c", + "IUPAC": "4-(aminomethyl)oxane-4-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 213.66399999999993, - "LOGP": 1.6845, + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.17350000000000027, + "TPSA": 72.55, + "POPULARITY": 8.5, + "PROTECTED": "TRUE", + "SMILES": "NCC1(CCOCC1)C(=O)O", + "INCHIKEY": "MOQXTRBNZFLFOF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "b2-bicyclo222octane", + "FULL_NAME": "2-(Aminomethyl)bicyclo[2.2.2]octane-2-carboxylic acid", + "IUPAC_CONDENSED": "b2-bicyclo[2.2.2]octane", + "IUPAC": "2-(aminomethyl)bicyclo[2.2.2]octane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 183.25099999999998, + "LOGP": 1.2262, "TPSA": 63.32000000000001, - "POPULARITY": 4.8, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1Cl))CC(=O)O", - "INCHIKEY": "URIOIHMVAXZFMB-MRVPVSSYSA-N" + "SMILES": "NCC1(CC2(CCC1CC2))C(=O)O", + "INCHIKEY": "WMMJBRAJSIKUPF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_4Ph", - "FULL_NAME": "3-([1,1'-biphenyl]-4-yl)-3-aminopropanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(4-Ph))", - "IUPAC": "3-amino-3-(4-phenylphenyl)propanoic acid", + "PQ_SYMBOL": "b2Ac3c", + "FULL_NAME": "1-(aminomethyl)cyclopropane-1-carboxylic acid", + "IUPAC_CONDENSED": "b2Ac3c", + "IUPAC": "1-(aminomethyl)cyclopropanecarboxylic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 241.29, - "LOGP": 2.828100000000001, + "MOL_WT": 115.13199999999998, + "LOGP": -0.19009999999999977, "TPSA": 63.32000000000001, - "POPULARITY": 7.1, + "POPULARITY": 13.6, "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccc(cc1)c2(ccccc2)))CC(=O)O", - "INCHIKEY": "BJZGTTDEOZUSRH-UHFFFAOYSA-N" + "SMILES": "NCC1(CC1)C(=O)O", + "INCHIKEY": "MJQJJFZHAQFTDZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_24diCl", - "FULL_NAME": "(R)-3-amino-4-(2,4-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(2,4-diCl))", - "IUPAC": "(3R)-3-amino-4-(2,4-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "b2Ac4c", + "FULL_NAME": "1-(Aminomethyl)cyclobutanecarboxylic acid", + "IUPAC_CONDENSED": "b2Ac4c", + "IUPAC": "1-(aminomethyl)cyclobutanecarboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379000000000003, + "ANALOG": "X", + "MOL_WT": 129.159, + "LOGP": 0.20000000000000012, "TPSA": 63.32000000000001, - "POPULARITY": 4.1, + "POPULARITY": 8.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(Cl)cc1Cl))CC(=O)O", - "INCHIKEY": "TYJLKWUTGBOOBY-MRVPVSSYSA-N" + "SMILES": "NCC1(CCC1)C(=O)O", + "INCHIKEY": "BKYSXQMTMYOAGR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_34diCl", - "FULL_NAME": "(R)-3-amino-4-(3,4-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(3,4-diCl))", - "IUPAC": "(3R)-3-amino-4-(3,4-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "b2Ac5c", + "FULL_NAME": "1-(Aminomethyl)cyclopentanecarboxylic acid", + "IUPAC_CONDENSED": "b2Ac5c", + "IUPAC": "1-(aminomethyl)cyclopentanecarboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379000000000003, + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.5901000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 4.9, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(Cl)c(Cl)c1))CC(=O)O", - "INCHIKEY": "MVUQWYZNNRALPX-SSDOTTSWSA-N" + "SMILES": "NCC1(CCCC1)C(=O)O", + "INCHIKEY": "VZQSZPCSJJSCDJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_4I", - "FULL_NAME": "(R)-3-amino-4-(4-iodophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(4-I))", - "IUPAC": "(3R)-3-amino-4-(4-iodophenyl)butanoic acid", + "PQ_SYMBOL": "b2Ac6c", + "FULL_NAME": "1-(aminomethyl)cyclohexane-1-carboxylic acid", + "IUPAC_CONDENSED": "b2Ac6c", + "IUPAC": "1-(aminomethyl)cyclohexanecarboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 305.11500000000007, - "LOGP": 1.6357000000000002, + "ANALOG": "X", + "MOL_WT": 157.213, + "LOGP": 0.9802, "TPSA": 63.32000000000001, - "POPULARITY": 3.8, + "POPULARITY": 10.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(I)cc1))CC(=O)O", - "INCHIKEY": "JZJBJZHUZJDMMU-SECBINFHSA-N" + "SMILES": "NCC1(CCCCC1)C(=O)O", + "INCHIKEY": "UAFHRUBCOQPFFM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_2Me", - "FULL_NAME": "(R)-3-amino-4-(o-tolyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(2-Me))", - "IUPAC": "(3R)-3-amino-4-(2-methylphenyl)butanoic acid", + "PQ_SYMBOL": "b2Ac6c_44diF", + "FULL_NAME": "1-(Aminomethyl)-4,4-difluorocyclohexane-1-carboxylic acid", + "IUPAC_CONDENSED": "b2Ac6c(4,4-diF)", + "IUPAC": "1-(aminomethyl)-4,4-difluorocyclohexanecarboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.33952, + "ANALOG": "X", + "MOL_WT": 193.19299999999998, + "LOGP": 1.2254000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 6.3, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1C))CC(=O)O", - "INCHIKEY": "PBGLTHUKEHCADU-SNVBAGLBSA-N" + "SMILES": "NCC1(CCC(F)(F)CC1)C(=O)O", + "INCHIKEY": "DTNAGFFLGNQRNF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_3Me", - "FULL_NAME": "(R)-3-amino-4-(m-tolyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(3-Me))", - "IUPAC": "(3R)-3-amino-4-(3-methylphenyl)butanoic acid", + "PQ_SYMBOL": "b2Val_Et", + "FULL_NAME": "2-(Aminomethyl)-2-ethylbutanoic acid", + "IUPAC_CONDENSED": "b2Val(Et)", + "IUPAC": "2-(aminomethyl)-2-ethylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.33952, + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.8361000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 12.2, + "POPULARITY": 14.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(C)c1))CC(=O)O", - "INCHIKEY": "SMOOMZALOMCYEF-SNVBAGLBSA-N" + "SMILES": "NCC(CC)(CC)C(=O)O", + "INCHIKEY": "DJMGOQPIWSFBOK-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RMbzl", - "FULL_NAME": "(R)-3-amino-4-(p-tolyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Mbzl)", - "IUPAC": "(3R)-3-amino-4-(4-methylphenyl)butanoic acid", + "PQ_SYMBOL": "b2Val_Pr_Me", + "FULL_NAME": "2-(Aminomethyl)-2-propylpentanoic acid", + "IUPAC_CONDENSED": "b2Val(Pr,Me)", + "IUPAC": "2-(aminomethyl)-2-propylpentanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.3395200000000003, + "ANALOG": "Leu", + "MOL_WT": 173.25599999999997, + "LOGP": 1.6163000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 8.2, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(C)cc1))CC(=O)O", - "INCHIKEY": "OCNPVFDANAYUCR-SNVBAGLBSA-N" + "SMILES": "NCC(CCC)(CCC)C(=O)O", + "INCHIKEY": "SLVWPVNFBCERMA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_23_45_6pentaF", - "FULL_NAME": "(R)-3-amino-4-(perfluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(2,3,4,5,6-pentaF))", - "IUPAC": "(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid", + "PQ_SYMBOL": "b2Val_vinyl", + "FULL_NAME": "C=CCCC(CN)C(=O)O", + "IUPAC_CONDENSED": "b2Val(vinyl)", + "IUPAC": "2-(aminomethyl)hex-5-enoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 269.1689999999999, - "LOGP": 1.7266000000000001, + "ANALOG": "Leu", + "MOL_WT": 143.186, + "LOGP": 0.6121000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 3.3, + "POPULARITY": 12.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(c(F)c(F)c(F)c(F)c1F))CC(=O)O", - "INCHIKEY": "IBSVXBXKRWGCRU-GSVOUGTGSA-N" + "SMILES": "NCC(CCC=C)C(=O)O", + "INCHIKEY": "DFFNBBZCSZQWLV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_3CN", - "FULL_NAME": "(R)-3-amino-4-(3-cyanophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(3-CN))", - "IUPAC": "(3R)-3-amino-4-(3-(nitrilomethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "bAad_R", + "FULL_NAME": "beta-D-homoglutamic acid", + "IUPAC_CONDENSED": "bAad(R)", + "IUPAC": "(3R)-3-aminohexanedioic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999996, - "LOGP": 0.9027800000000001, - "TPSA": 87.11, - "POPULARITY": 3.6, + "ANALOG": "Glu", + "MOL_WT": 161.15699999999998, + "LOGP": -0.3468000000000003, + "TPSA": 100.62000000000002, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(C#N)c1))CC(=O)O", - "INCHIKEY": "CSBSIUBNUHRWDO-SNVBAGLBSA-N" + "SMILES": "N[C@H](CCC(=O)O)CC(=O)O", + "INCHIKEY": "XABCFXXGZPWJQP-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "bAla_3Sthien2ylmethyl", - "FULL_NAME": "(R)-3-amino-4-(thiophen-2-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-thien-2-ylmethyl)", - "IUPAC": "(3R)-3-amino-4-(thiophen-2-yl)butanoic acid", + "PQ_SYMBOL": "bAad_S", + "FULL_NAME": "beta-L-homoglutamic acid", + "IUPAC_CONDENSED": "bAad(S)", + "IUPAC": "(3S)-3-aminohexanedioic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 185.24799999999996, - "LOGP": 1.0926, - "TPSA": 63.32000000000001, - "POPULARITY": 4.2, + "ANALOG": "Glu", + "MOL_WT": 161.15699999999998, + "LOGP": -0.3468000000000003, + "TPSA": 100.62000000000002, + "POPULARITY": 24.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccs1))CC(=O)O", - "INCHIKEY": "LRHQHHDPWZCVTR-LURJTMIESA-N" + "SMILES": "N[C@@H](CCC(=O)O)CC(=O)O", + "INCHIKEY": "XABCFXXGZPWJQP-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "bAla_3Rallyl", - "FULL_NAME": "(R)-3-aminohex-5-enoic acid", - "IUPAC_CONDENSED": "bAla(3R-allyl)", - "IUPAC": "(3R)-3-aminohex-5-enoic acid", + "PQ_SYMBOL": "bAc4c", + "FULL_NAME": "2-(1-Aminocyclobutyl)acetic acid", + "IUPAC_CONDENSED": "bAc4c", + "IUPAC": "2-(1-aminocyclobutyl)acetic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Val", + "ANALOG": "X", "MOL_WT": 129.15900000000002, - "LOGP": 0.3645, + "LOGP": 0.34249999999999975, "TPSA": 63.32000000000001, - "POPULARITY": 14.4, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC=C)CC(=O)O", - "INCHIKEY": "UEMNCMYSSFWTCS-RXMQYKEDSA-N" + "SMILES": "NC1(CCC1)CC(=O)O", + "INCHIKEY": "NQFXADOWWKULAR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_4F", - "FULL_NAME": "(S)-3-amino-4-(4-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(4-F))", - "IUPAC": "(3S)-3-amino-4-(4-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAc5c", + "FULL_NAME": "(1-Aminocyclopentyl)acetic acid", + "IUPAC_CONDENSED": "bAc5c", + "IUPAC": "2-(1-aminocyclopentyl)acetic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.1702000000000001, + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.7325999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 7.4, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cc1))CC(=O)O", - "INCHIKEY": "MWAZHPYPJNEKID-VIFPVBQESA-N" + "SMILES": "NC1(CCCC1)CC(=O)O", + "INCHIKEY": "RSIDSVRZFUOPFV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_4Br", - "FULL_NAME": "(S)-3-amino-4-(4-bromophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(4-Br))", - "IUPAC": "(3S)-3-amino-4-(4-bromophenyl)butanoic acid", + "PQ_SYMBOL": "bAc6c", + "FULL_NAME": "2-(1-aminocyclohexyl)acetic acid", + "IUPAC_CONDENSED": "bAc6c", + "IUPAC": "2-(1-aminocyclohexyl)acetic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 258.11499999999995, - "LOGP": 1.7936, + "ANALOG": "X", + "MOL_WT": 157.21300000000002, + "LOGP": 1.1227, "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "POPULARITY": 11.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Br)cc1))CC(=O)O", - "INCHIKEY": "DAUFDZAPQZNOGC-VIFPVBQESA-N" + "SMILES": "NC1(CCCCC1)CC(=O)O", + "INCHIKEY": "JTBWDIQPPZCDHV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_4NO2", - "FULL_NAME": "(S)-3-amino-4-(4-nitrophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(4-NO2))", - "IUPAC": "(3S)-3-amino-4-(4-nitrophenyl)butanoic acid", + "PQ_SYMBOL": "bAib", + "FULL_NAME": "3-amino-2-methylpropanoic acid", + "IUPAC_CONDENSED": "bAib", + "IUPAC": "3-amino-2-methylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 224.21599999999992, - "LOGP": 0.9393, - "TPSA": 106.46, - "POPULARITY": 3.2, + "ANALOG": "Ala", + "MOL_WT": 103.12099999999998, + "LOGP": -0.3342000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 18.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "SMTCEKUITUZDPM-QMMMGPOBSA-N" + "SMILES": "NCC(C)C(=O)O", + "INCHIKEY": "QCHPKSFMDHPSNR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_3Me", - "FULL_NAME": "(S)-3-amino-4-(m-tolyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(3-Me))", - "IUPAC": "(3S)-3-amino-4-(3-methylphenyl)butanoic acid", + "PQ_SYMBOL": "bAib_R", + "FULL_NAME": "(2R)-3-amino-2-methylpropanoic acid", + "IUPAC_CONDENSED": "bAib(R)", + "IUPAC": "(2R)-3-amino-2-methylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.33952, + "ANALOG": "Ala", + "MOL_WT": 103.12099999999998, + "LOGP": -0.3342000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 5.3, + "POPULARITY": 18.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C)c1))CC(=O)O", - "INCHIKEY": "SMOOMZALOMCYEF-JTQLQIEISA-N" + "SMILES": "NC[C@@H](C)C(=O)O", + "INCHIKEY": "QCHPKSFMDHPSNR-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "THIQ3S-bAla", - "FULL_NAME": "(S)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid", - "IUPAC_CONDENSED": "THIQ(3S)-bAla", - "IUPAC": "2-((4S)-3-azabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl)acetic acid", + "PQ_SYMBOL": "bAib_S", + "FULL_NAME": "L-Beta2-Homo-Alanine", + "IUPAC_CONDENSED": "bAib(S)", + "IUPAC": "(2S)-3-amino-2-methylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 191.22999999999993, - "LOGP": 1.1756, - "TPSA": 49.33, - "POPULARITY": 7.1, + "ANALOG": "Ala", + "MOL_WT": 103.12099999999998, + "LOGP": -0.3342000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 20.7, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](Cc1(ccccc1C2))CC(=O)O", - "INCHIKEY": "QYYIBCOJRFOBDJ-JTQLQIEISA-N" + "SMILES": "NC[C@H](C)C(=O)O", + "INCHIKEY": "QCHPKSFMDHPSNR-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_23_45_6pentaF", - "FULL_NAME": "(S)-3-amino-4-(perfluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(2,3,4,5,6-pentaF))", - "IUPAC": "(3S)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla", + "FULL_NAME": "beta-Alanine", + "IUPAC_CONDENSED": "bAla", + "IUPAC": "3-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 269.1689999999999, - "LOGP": 1.7266000000000001, + "ANALOG": "Gly", + "MOL_WT": 89.09399999999998, + "LOGP": -0.5802, "TPSA": 63.32000000000001, - "POPULARITY": 2.9, + "POPULARITY": 19.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(F)c(F)c(F)c(F)c1F))CC(=O)O", - "INCHIKEY": "IBSVXBXKRWGCRU-VKHMYHEASA-N" + "SMILES": "NCCC(=O)O", + "INCHIKEY": "UCMIRNVEIXFBKS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Sbenzothiophen3yl", - "FULL_NAME": "(S)-3-amino-4-(benzo[b]thiophen-3-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-benzothiophen-3-yl)", - "IUPAC": "(3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid", + "PQ_SYMBOL": "bAla-Gly", + "FULL_NAME": "(3-aminopropanoyl)glycine", + "IUPAC_CONDENSED": "bAla-Gly", + "IUPAC": "2-(2-aminoethylcarbonylamino)acetic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 235.308, - "LOGP": 2.2458, - "TPSA": 63.32000000000001, - "POPULARITY": 3.4, + "CLASS": "alpha", + "ANALOG": "Gly", + "MOL_WT": 146.14600000000002, + "LOGP": -1.463999999999999, + "TPSA": 92.42, + "POPULARITY": 13.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(csc1(ccccc12)))CC(=O)O", - "INCHIKEY": "FGCYUNZSPGBIGH-VIFPVBQESA-N" + "SMILES": "N(C(=O)CCN)CC(=O)O", + "INCHIKEY": "QDHYJVJAGQLHBA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_24diCl", - "FULL_NAME": "(S)-3-amino-4-(2,4-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(2,4-diCl))", - "IUPAC": "(3S)-3-amino-4-(2,4-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla-Ile", + "FULL_NAME": "beta-Alanyl-l-isoleucine", + "IUPAC_CONDENSED": "bAla-Ile", + "IUPAC": "(2S,3S)-2-(2-aminoethylcarbonylamino)-3-methylpentanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379000000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 3.5, + "CLASS": "alpha", + "ANALOG": "Ile", + "MOL_WT": 202.25399999999996, + "LOGP": -0.04929999999999929, + "TPSA": 92.42, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1Cl))CC(=O)O", - "INCHIKEY": "TYJLKWUTGBOOBY-QMMMGPOBSA-N" + "SMILES": "N(C(=O)CCN)[C@@H]([C@@H](C)CC)C(=O)O", + "INCHIKEY": "GGUBVMQYYFJPFQ-XPUUQOCRSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_34diCl", - "FULL_NAME": "(S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(3,4-diCl))", - "IUPAC": "(3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla-Leu", + "FULL_NAME": "(3-aminopropanoyl)-L-leucine", + "IUPAC_CONDENSED": "bAla-Leu", + "IUPAC": "(2S)-2-(2-aminoethylcarbonylamino)-4-methylpentanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379000000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 3.7, + "CLASS": "alpha", + "ANALOG": "Leu", + "MOL_WT": 202.254, + "LOGP": -0.04929999999999929, + "TPSA": 92.42, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)c(Cl)c1))CC(=O)O", - "INCHIKEY": "MVUQWYZNNRALPX-ZETCQYMHSA-N" + "SMILES": "N(C(=O)CCN)[C@@H](CC(C)C)C(=O)O", + "INCHIKEY": "YVFFCSSMTOXAQS-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_34diF", - "FULL_NAME": "(S)-3-amino-4-(3,4-difluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(3,4-diF))", - "IUPAC": "(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla-Lys", + "FULL_NAME": "(3-aminopropanoyl)-L-lysine", + "IUPAC_CONDENSED": "bAla-Lys", + "IUPAC": "(2S)-6-amino-2-(2-aminoethylcarbonylamino)hexanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999996, - "LOGP": 1.3093000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 5.8, + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 217.26899999999998, + "LOGP": -0.9663999999999981, + "TPSA": 118.44000000000001, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)c(F)c1))CC(=O)O", - "INCHIKEY": "LYHJWUKHUZUWDC-ZETCQYMHSA-N" + "SMILES": "N(C(=O)CCN)[C@@H](CCCCN)C(=O)O", + "INCHIKEY": "PLDCWKCPEXNWJH-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_4I", - "FULL_NAME": "(S)-3-amino-4-(4-iodophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(4-I))", - "IUPAC": "(3S)-3-amino-4-(4-iodophenyl)butanoic acid", + "PQ_SYMBOL": "bAla-NHMe", + "FULL_NAME": "3-amino-N-(pyridin-3-ylmethyl)propanamide", + "IUPAC_CONDENSED": "bAla-NHMe", + "IUPAC": "3-amino-N-((pyridin-3-yl)methyl)propanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 179.223, + "LOGP": 0.04659999999999975, + "TPSA": 68.01, + "POPULARITY": 8.5, + "PROTECTED": "TRUE", + "SMILES": "NCCC(=O)NCc1cccnc1", + "INCHIKEY": "IFUCMVSFAKXATJ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "bAla-Phe", + "FULL_NAME": "(3-aminopropanoyl)-L-phenylalanine", + "IUPAC_CONDENSED": "bAla-Phe", + "IUPAC": "(2S)-2-(2-aminoethylcarbonylamino)-3-phenylpropanoic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 305.11500000000007, - "LOGP": 1.6357000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3, + "MOL_WT": 236.27100000000004, + "LOGP": 0.14730000000000038, + "TPSA": 92.42, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(I)cc1))CC(=O)O", - "INCHIKEY": "JZJBJZHUZJDMMU-VIFPVBQESA-N" + "SMILES": "N(C(=O)CCN)[C@@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "FLJLAJANCPPHDW-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_4CN", - "FULL_NAME": "(S)-3-amino-4-(4-cyanophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(4-CN))", - "IUPAC": "(3S)-3-amino-4-(4-(nitrilomethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "bAla-Val", + "FULL_NAME": "beta-Alanyl-L-valine", + "IUPAC_CONDENSED": "bAla-Val", + "IUPAC": "(2S)-2-(2-aminoethylcarbonylamino)-3-methylbutanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999998, - "LOGP": 0.9027800000000001, - "TPSA": 87.11, - "POPULARITY": 3.5, + "CLASS": "alpha", + "ANALOG": "Val", + "MOL_WT": 188.22699999999998, + "LOGP": -0.4393999999999992, + "TPSA": 92.42, + "POPULARITY": 10.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1))CC(=O)O", - "INCHIKEY": "YXRYZOCXTPVLRS-JTQLQIEISA-N" + "SMILES": "N(C(=O)CCN)[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "DVIZUEAPVZZYCO-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_3Rthien2ylmethyl", - "FULL_NAME": "(S)-3-amino-4-(thiophen-2-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-thien-2-ylmethyl)", - "IUPAC": "(3S)-3-amino-4-(thiophen-2-yl)butanoic acid", + "PQ_SYMBOL": "bAla-bAla", + "FULL_NAME": "3-(3-Aminopropanoylamino)propanoic acid", + "IUPAC_CONDENSED": "bAla-bAla", + "IUPAC": "3-(2-aminoethylcarbonylamino)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 185.24799999999996, - "LOGP": 1.0926, - "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "ANALOG": "Gly", + "MOL_WT": 160.17300000000003, + "LOGP": -1.0738999999999992, + "TPSA": 92.42, + "POPULARITY": 10.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccs1))CC(=O)O", - "INCHIKEY": "LRHQHHDPWZCVTR-ZCFIWIBFSA-N" + "SMILES": "N(C(=O)CCN)CCC(=O)O", + "INCHIKEY": "DWCSTCCKNZMDHA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Sthien3ylmethyl", - "FULL_NAME": "(S)-3-amino-4-(thiophen-3-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-thien-3-ylmethyl)", - "IUPAC": "(3S)-3-amino-4-(thiophen-3-yl)butanoic acid", + "PQ_SYMBOL": "bAla3S-CH2OHbb-diOH-NH2", + "FULL_NAME": "(3S)-3-amino-4,4,4-trihydroxybutanamide", + "IUPAC_CONDENSED": "bAla(3S-CH2OH,b,b-diOH)-NH2", + "IUPAC": "(3S)-3-amino-4,4,4-trihydroxybutanamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 150.13399999999996, + "LOGP": -3.180200000000001, + "TPSA": 129.8, + "POPULARITY": 3.3, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(O)(O)O)CC(N)=O", + "INCHIKEY": "USGVMGIFCLHDGU-REOHCLBHSA-N" + }, + { + "PQ_SYMBOL": "bAla_23diMe", + "FULL_NAME": "3-Amino-2-methylbutanoic acid", + "IUPAC_CONDENSED": "bAla(2,3-diMe)", + "IUPAC": "3-amino-2-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 185.24799999999996, - "LOGP": 1.0926, + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.05429999999999996, "TPSA": 63.32000000000001, - "POPULARITY": 3.8, + "POPULARITY": 15.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccsc1))CC(=O)O", - "INCHIKEY": "AZWUDBISUBOQFK-ZETCQYMHSA-N" + "SMILES": "NC(C)C(C)C(=O)O", + "INCHIKEY": "RRWPLOJQTOADRZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Sallyl", - "FULL_NAME": "(S)-3-aminohex-5-enoic acid", - "IUPAC_CONDENSED": "bAla(3S-allyl)", - "IUPAC": "(3S)-3-aminohex-5-enoic acid", + "PQ_SYMBOL": "bAla_2Bn", + "FULL_NAME": "3-Amino-2-benzylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2-Bn)", + "IUPAC": "3-amino-2-benzylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 129.15900000000002, - "LOGP": 0.3645, + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 0.8885999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 9.4, + "POPULARITY": 14.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC=C)CC(=O)O", - "INCHIKEY": "UEMNCMYSSFWTCS-YFKPBYRVSA-N" + "SMILES": "NCC(Cc1(ccccc1))C(=O)O", + "INCHIKEY": "DJYVEBBGKNAHKE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_2Cl", - "FULL_NAME": "(S)-3-amino-4-(2-chlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(2-Cl))", - "IUPAC": "(3S)-3-amino-4-(2-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_2Bn_2Me", + "FULL_NAME": "3-Amino-2-(2-methylbenzyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-Bn(2-Me))", + "IUPAC": "3-amino-2-((2-methylphenyl)methyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 213.66399999999993, - "LOGP": 1.6845, + "MOL_WT": 193.24599999999995, + "LOGP": 1.1970199999999998, "TPSA": 63.32000000000001, - "POPULARITY": 3.8, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1Cl))CC(=O)O", - "INCHIKEY": "URIOIHMVAXZFMB-QMMMGPOBSA-N" + "SMILES": "NCC(Cc1(ccccc1C))C(=O)O", + "INCHIKEY": "KZZXSXBPTLTOFP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_4Cl", - "FULL_NAME": "(S)-3-amino-4-(4-chlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(4-Cl))", - "IUPAC": "(3S)-3-amino-4-(4-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_2Bn_3F", + "FULL_NAME": "2-(Aminomethyl)-3-(3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-Bn(3-F))", + "IUPAC": "3-amino-2-((3-fluorophenyl)methyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6845, + "MOL_WT": 197.20899999999997, + "LOGP": 1.0277, "TPSA": 63.32000000000001, - "POPULARITY": 5.7, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1))CC(=O)O", - "INCHIKEY": "LCYHDQUYYVDIPY-VIFPVBQESA-N" + "SMILES": "NCC(Cc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "USFZHZWKZDLANT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_2F", - "FULL_NAME": "(S)-3-amino-4-(2-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(2-F))", - "IUPAC": "(3S)-3-amino-4-(2-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_2Bn_4Cl", + "FULL_NAME": "3-Amino-2-(4-chlorobenzyl)propanoic Acid", + "IUPAC_CONDENSED": "bAla(2-Bn(4-Cl))", + "IUPAC": "3-amino-2-((4-chlorophenyl)methyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 197.20899999999995, - "LOGP": 1.1702000000000001, + "MOL_WT": 213.664, + "LOGP": 1.542, "TPSA": 63.32000000000001, - "POPULARITY": 4.4, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1F))CC(=O)O", - "INCHIKEY": "CTZJKXPNBFSWAK-QMMMGPOBSA-N" + "SMILES": "NCC(Cc1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "DHPVJZGGWAJJBV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_3F", - "FULL_NAME": "(S)-3-amino-4-(3-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(3-F))", - "IUPAC": "(3S)-3-amino-4-(3-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_2Bn_4F", + "FULL_NAME": "2-(Aminomethyl)-3-(4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-Bn(4-F))", + "IUPAC": "3-amino-2-((4-fluorophenyl)methyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.1702000000000001, + "MOL_WT": 197.209, + "LOGP": 1.0276999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 4.6, + "POPULARITY": 9.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(F)c1))CC(=O)O", - "INCHIKEY": "UVEHSQZQGJXLEV-VIFPVBQESA-N" + "SMILES": "NCC(Cc1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "UVEFYKAGEYVTJB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_3OMe", - "FULL_NAME": "3-amino-3-(3-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(3-OMe))", - "IUPAC": "3-amino-3-(3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2CF3", + "FULL_NAME": "2-(Aminomethyl)-3,3,3-trifluoropropanoic acid", + "IUPAC_CONDENSED": "bAla(2-CF3)", + "IUPAC": "3-amino-2-(trifluoromethyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 195.21799999999996, - "LOGP": 1.1697, - "TPSA": 72.55, - "POPULARITY": 11.6, + "MOL_WT": 157.091, + "LOGP": 0.20819999999999994, + "TPSA": 63.32000000000001, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "NC(c1(cccc(OC)c1))CC(=O)O", - "INCHIKEY": "FGMPGCPZEOXEES-UHFFFAOYSA-N" + "SMILES": "NCC(C(F)(F)F)C(=O)O", + "INCHIKEY": "JTVNVXKFDGVLJA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "aMeNle_but3enyl", - "FULL_NAME": "(S)-2-amino-2-methyldec-9-enoic acid", - "IUPAC_CONDENSED": "aMeNle(but-3-enyl)", - "IUPAC": "(2S)-2-amino-2-methyldec-9-enoic acid", + "PQ_SYMBOL": "bAla_2CH2cPent", + "FULL_NAME": "3-Amino-2-(cyclopentylmethyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-CH2cPent)", + "IUPAC": "3-amino-2-(cyclopentylmethyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 199.294, - "LOGP": 2.315, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 171.24, + "LOGP": 1.2262, "TPSA": 63.32000000000001, - "POPULARITY": 8.5, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCCCCCC=C)C(=O)O", - "INCHIKEY": "JWZFECWHKQLRGK-NSHDSACASA-N" + "SMILES": "NCC(CC1(CCCC1))C(=O)O", + "INCHIKEY": "YLRYOSMRXZIAHT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-aMeGly_allyl", - "FULL_NAME": "(R)-2-amino-2-methylpent-4-enoic acid", - "IUPAC_CONDENSED": "D-aMeGly(allyl)", - "IUPAC": "(2R)-2-amino-2-methylpent-4-enoic acid", + "PQ_SYMBOL": "bAla_2CH2cPr", + "FULL_NAME": "3-Amino-2-(cyclopropylmethyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-CH2cPr)", + "IUPAC": "3-amino-2-(cyclopropylmethyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 129.159, - "LOGP": 0.3645, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.4460000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 13.9, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CC=C)C(=O)O", - "INCHIKEY": "QMBTZYHBJFPEJB-ZCFIWIBFSA-N" + "SMILES": "NCC(CC1(CC1))C(=O)O", + "INCHIKEY": "HIWSIHHFNBIFNB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-aMeNva_vinyl", - "FULL_NAME": "(R)-2-amino-2-methylhept-6-enoic acid", - "IUPAC_CONDENSED": "D-aMeNva(vinyl)", - "IUPAC": "(2R)-2-amino-2-methylhept-6-enoic acid", + "PQ_SYMBOL": "bAla_2CH2tBu", + "FULL_NAME": "2-(Aminomethyl)-4,4-dimethylpentanoic acid", + "IUPAC_CONDENSED": "bAla(2-CH2tBu)", + "IUPAC": "2-(aminomethyl)-4,4-dimethylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Leu", - "MOL_WT": 157.213, - "LOGP": 1.1446999999999998, + "MOL_WT": 159.22899999999998, + "LOGP": 1.0821, "TPSA": 63.32000000000001, - "POPULARITY": 7.7, + "POPULARITY": 11.7, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCCC=C)C(=O)O", - "INCHIKEY": "AERCCJGORROTKW-MRVPVSSYSA-N" + "SMILES": "NCC(CC(C)(C)C)C(=O)O", + "INCHIKEY": "APEZEKLNGXZEET-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-aMeNle_vinyl", - "FULL_NAME": "(R)-2-amino-2-methyloct-7-enoic acid", - "IUPAC_CONDENSED": "D-aMeNle(vinyl)", - "IUPAC": "(2R)-2-amino-2-methyloct-7-enoic acid", + "PQ_SYMBOL": "bAla_2Et", + "FULL_NAME": "2-(Aminomethyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(2-Et)", + "IUPAC": "2-(aminomethyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.5348, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.05590000000000023, "TPSA": 63.32000000000001, - "POPULARITY": 7.1, + "POPULARITY": 16.5, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCCCC=C)C(=O)O", - "INCHIKEY": "LZZHLUIHALMSMF-SECBINFHSA-N" + "SMILES": "NCC(CC)C(=O)O", + "INCHIKEY": "HBICVCPHTYGKKD-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_3Cl", - "FULL_NAME": "(R)-3-amino-4-(3-chlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(3-Cl))", - "IUPAC": "(3R)-3-amino-4-(3-chlorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_2F", + "FULL_NAME": "3-amino-2-fluoropropanoic acid", + "IUPAC_CONDENSED": "bAla(2-F)", + "IUPAC": "3-amino-2-fluoropropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 213.66399999999996, - "LOGP": 1.6845, + "ANALOG": "X", + "MOL_WT": 107.08399999999997, + "LOGP": -0.6322000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 5.5, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(Cl)c1))CC(=O)O", - "INCHIKEY": "IWIJTZNQNXPKGN-SECBINFHSA-N" + "SMILES": "NCC(F)C(=O)O", + "INCHIKEY": "OJQNRNQELNLWHH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_2F", - "FULL_NAME": "(R)-3-amino-4-(2-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(2-F))", - "IUPAC": "(3R)-3-amino-4-(2-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_2MeOMe", + "FULL_NAME": "3-Amino-2-(methoxymethyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-MeOMe)", + "IUPAC": "3-amino-2-(methoxymethyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999995, - "LOGP": 1.1702000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 11.3, + "ANALOG": "Ser", + "MOL_WT": 133.147, + "LOGP": -0.7077, + "TPSA": 72.55, + "POPULARITY": 12.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1F))CC(=O)O", - "INCHIKEY": "CTZJKXPNBFSWAK-MRVPVSSYSA-N" + "SMILES": "NCC(COC)C(=O)O", + "INCHIKEY": "XXVFGXWYWQRWAF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_3F", - "FULL_NAME": "(R)-3-amino-4-(3-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(3-F))", - "IUPAC": "(3R)-3-amino-4-(3-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_2Me_2Ph", + "FULL_NAME": "alpha-(Aminomethyl)-alpha-methylbenzeneacetic acid", + "IUPAC_CONDENSED": "bAla(2-Me,2-Ph)", + "IUPAC": "3-amino-2-methyl-2-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.1702000000000001, + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 0.9876000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 10, + "POPULARITY": 12.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(F)c1))CC(=O)O", - "INCHIKEY": "UVEHSQZQGJXLEV-SECBINFHSA-N" + "SMILES": "NCC(C)(c1(ccccc1))C(=O)O", + "INCHIKEY": "OKXZCUBYPSXSOW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_4F", - "FULL_NAME": "(R)-3-amino-4-(4-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(4-F))", - "IUPAC": "(3R)-3-amino-4-(4-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_2Me_3Et", + "FULL_NAME": "2-(Aminomethyl)-2-methylbutanoic acid", + "IUPAC_CONDENSED": "bAla(2-Me,3-Et)", + "IUPAC": "2-(aminomethyl)-2-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.1702000000000001, + "ANALOG": "Val", + "MOL_WT": 131.17499999999998, + "LOGP": 0.4460000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 12.2, + "POPULARITY": 15.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(F)cc1))CC(=O)O", - "INCHIKEY": "MWAZHPYPJNEKID-SECBINFHSA-N" + "SMILES": "NCC(C)(CC)C(=O)O", + "INCHIKEY": "OREBQAKMYKXFHS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Rbenzhydryl", - "FULL_NAME": "(S)-3-amino-4,4-diphenylbutanoic acid", - "IUPAC_CONDENSED": "bAla(3R-benzhydryl)", - "IUPAC": "(3S)-3-amino-4,4-diphenylbutanoic acid", + "PQ_SYMBOL": "bAla_2Me_3Ph", + "FULL_NAME": "3-Amino-2-methyl-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2-Me,3-Ph)", + "IUPAC": "3-amino-2-methyl-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 255.31699999999998, - "LOGP": 2.6205000000000007, + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.4071000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 3.6, + "POPULARITY": 11.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(c1(ccccc1))c2(ccccc2))CC(=O)O", - "INCHIKEY": "BMWWMUHNEWGJJH-AWEZNQCLSA-N" + "SMILES": "NC(c1(ccccc1))C(C)C(=O)O", + "INCHIKEY": "OWJWPDFSPYKDDA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "THIQ3R-bAla", - "FULL_NAME": "2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]acetic acid", - "IUPAC_CONDENSED": "THIQ(3R)-bAla", - "IUPAC": "2-((4R)-3-azabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl)acetic acid", + "PQ_SYMBOL": "bAla_2Me_3SO2Me", + "FULL_NAME": "3-Amino-2-methanesulfonyl-2-methylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2-Me,3-SO2Me)", + "IUPAC": "3-amino-2-methyl-2-(methylsulfonyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 191.22999999999993, - "LOGP": 1.1756, - "TPSA": 49.33, - "POPULARITY": 7.8, + "ANALOG": "X", + "MOL_WT": 181.21299999999997, + "LOGP": -1.167, + "TPSA": 97.46000000000001, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N2[C@H](Cc1(ccccc1C2))CC(=O)O", - "INCHIKEY": "QYYIBCOJRFOBDJ-SNVBAGLBSA-N" + "SMILES": "NCC(C)(S(=O)(=O)C)C(=O)O", + "INCHIKEY": "DSVNKBWERVYRSK-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Asp-OMe", - "FULL_NAME": "(R)-3-amino-4-methoxy-4-oxobutanoic acid", - "IUPAC_CONDENSED": "D-Asp-OMe", - "IUPAC": "(3R)-3-amino-3-(methoxycarbonyl)propanoic acid", + "PQ_SYMBOL": "bAla_2Me_3cPr", + "FULL_NAME": "3-Amino-3-cyclopropylbutanoic acid", + "IUPAC_CONDENSED": "bAla(2-Me,3-cPr)", + "IUPAC": "3-amino-3-cyclopropylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 147.13, - "LOGP": -1.0385999999999997, - "TPSA": 89.62000000000002, - "POPULARITY": 7.8, + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(=O)OC)CC(=O)O", - "INCHIKEY": "SWWBMHIMADRNIK-GSVOUGTGSA-N" + "SMILES": "NC(C)(C1(CC1))CC(=O)O", + "INCHIKEY": "OELQFMFNZSFSOD-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_3NO2", - "FULL_NAME": "(S)-3-amino-3-(3-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3-NO2))", - "IUPAC": "(3S)-3-amino-3-(3-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2OH", + "FULL_NAME": "3-amino-2-hydroxypropanoic acid", + "IUPAC_CONDENSED": "bAla(2-OH)", + "IUPAC": "3-amino-2-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 210.18899999999996, - "LOGP": 1.0693000000000001, - "TPSA": 106.46, - "POPULARITY": 8.3, + "ANALOG": "X", + "MOL_WT": 105.09299999999999, + "LOGP": -1.6093999999999997, + "TPSA": 83.55, + "POPULARITY": 15.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(c1)[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "SJBFILRQMRECCK-QMMMGPOBSA-N" + "SMILES": "NCC(O)C(=O)O", + "INCHIKEY": "BMYNFMYTOJXKLE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_3NO2", - "FULL_NAME": "(R)-3-amino-3-(3-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3-NO2))", - "IUPAC": "(3R)-3-amino-3-(3-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2OH_3Me", + "FULL_NAME": "3-Amino-2-hydroxy-2-methylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2-OH,3-Me)", + "IUPAC": "3-amino-2-hydroxy-2-methylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 210.18899999999996, - "LOGP": 1.0693000000000001, - "TPSA": 106.46, - "POPULARITY": 7, + "ANALOG": "X", + "MOL_WT": 119.11999999999998, + "LOGP": -1.2192999999999998, + "TPSA": 83.55, + "POPULARITY": 12.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(c1)[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "SJBFILRQMRECCK-MRVPVSSYSA-N" + "SMILES": "NCC(O)(C)C(=O)O", + "INCHIKEY": "ZOUFWABTGGIWTK-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Lys_Mca", - "FULL_NAME": "N6-(2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(Mca)", - "IUPAC": "(2S)-2-amino-6-((9-methoxy-3-oxo-2-oxabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-5-yl)methylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bAla_2Ph", + "FULL_NAME": "3-amino-2-phenylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2-Ph)", + "IUPAC": "3-amino-2-phenylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 362.38200000000006, - "LOGP": 1.0425000000000004, - "TPSA": 131.86, - "POPULARITY": 4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 165.19199999999995, + "LOGP": 0.8135000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 15.9, "PROTECTED": "TRUE", - "SMILES": "COc1ccc2c(CC(=O)NCCCC[C@H](N)C(=O)O)cc(=O)oc2c1", - "INCHIKEY": "QRFZXDIMTUJAAN-AWEZNQCLSA-N" + "SMILES": "NCC(c1(ccccc1))C(=O)O", + "INCHIKEY": "LRCYAJZPDFSJPQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_4tBu", - "FULL_NAME": "(R)-3-amino-4-(4-(tert-butyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(4-tBu))", - "IUPAC": "(3R)-3-amino-4-(4-(tert-butyl)phenyl)butanoic acid", + "PQ_SYMBOL": "bAla_2Ph_25diF", + "FULL_NAME": "3-Amino-2-(2,5-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-Ph(2,5-diF))", + "IUPAC": "3-amino-2-(2,5-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 235.32699999999994, - "LOGP": 2.3286000000000002, + "ANALOG": "X", + "MOL_WT": 201.17199999999997, + "LOGP": 1.0917000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 3.4, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)C(C)(C)C))CC(=O)O", - "INCHIKEY": "KDMFJTJDCJZSGE-GFCCVEGCSA-N" + "SMILES": "NCC(c1(cc(F)ccc1F))C(=O)O", + "INCHIKEY": "LAOPVEYOWPEAPU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Ala_cBu", - "FULL_NAME": "(R)-2-amino-3-cyclobutylpropanoic acid", - "IUPAC_CONDENSED": "D-Ala(cBu)", - "IUPAC": "(2R)-2-amino-3-cyclobutylpropanoic acid", + "PQ_SYMBOL": "bAla_2Ph_3OH", + "FULL_NAME": "3-Amino-2-(3-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-Ph(3-OH))", + "IUPAC": "3-amino-2-(3-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 7.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 181.19099999999997, + "LOGP": 0.5191000000000001, + "TPSA": 83.55, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC1(CCC1))C(=O)O", - "INCHIKEY": "SRGOJUDAJKUDAZ-ZCFIWIBFSA-N" + "SMILES": "NCC(c1(cccc(O)c1))C(=O)O", + "INCHIKEY": "WNPACMATYWMETB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_4F", - "FULL_NAME": "(S)-3-amino-3-(4-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(4-F))", - "IUPAC": "(3S)-3-amino-3-(4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2Ph_4CF3", + "FULL_NAME": "3-Amino-2-(4-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-Ph(4-CF3))", + "IUPAC": "3-amino-2-(4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 183.18199999999996, - "LOGP": 1.3002000000000002, + "MOL_WT": 233.18899999999994, + "LOGP": 1.8323000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 9.1, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(F)cc1))CC(=O)O", - "INCHIKEY": "CPGFMWPQXUXQRX-QMMMGPOBSA-N" + "SMILES": "NCC(c1(ccc(cc1)C(F)(F)F))C(=O)O", + "INCHIKEY": "XYYPXHLJMILYKK-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_4Cl", - "FULL_NAME": "(S)-3-amino-3-(4-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(4-Cl))", - "IUPAC": "(3S)-3-amino-3-(4-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2Ph_4Cl", + "FULL_NAME": "3-amino-2-(4-chlorophenyl)propanoic Acid", + "IUPAC_CONDENSED": "bAla(2-Ph(4-Cl))", + "IUPAC": "3-amino-2-(4-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 199.63699999999997, - "LOGP": 1.8145000000000002, + "MOL_WT": 199.637, + "LOGP": 1.4669, "TPSA": 63.32000000000001, - "POPULARITY": 9.4, + "POPULARITY": 9.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(Cl)cc1))CC(=O)O", - "INCHIKEY": "BXGDBHAMTMMNTO-QMMMGPOBSA-N" + "SMILES": "NCC(c1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "NCFOMSKIIHPPCQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_4Cl", - "FULL_NAME": "(R)-3-amino-3-(4-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(4-Cl))", - "IUPAC": "(3R)-3-amino-3-(4-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2Ph_4F", + "FULL_NAME": "3-Amino-2-(4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-Ph(4-F))", + "IUPAC": "3-amino-2-(4-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 199.63699999999997, - "LOGP": 1.8145000000000002, + "MOL_WT": 183.182, + "LOGP": 0.9526000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 10.2, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(Cl)cc1))CC(=O)O", - "INCHIKEY": "BXGDBHAMTMMNTO-MRVPVSSYSA-N" + "SMILES": "NCC(c1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "INCYJBABWRDJSO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_4F", - "FULL_NAME": "(R)-3-amino-3-(4-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(4-F))", - "IUPAC": "(3R)-3-amino-3-(4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2Pr", + "FULL_NAME": "2-(Aminomethyl)pentanoic acid", + "IUPAC_CONDENSED": "bAla(2-Pr)", + "IUPAC": "2-(aminomethyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 183.18199999999996, - "LOGP": 1.3002000000000002, + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.4460000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 9.7, + "POPULARITY": 16.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(F)cc1))CC(=O)O", - "INCHIKEY": "CPGFMWPQXUXQRX-MRVPVSSYSA-N" + "SMILES": "NCC(CCC)C(=O)O", + "INCHIKEY": "SPVZHUGRMDRKAC-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_4Me", - "FULL_NAME": "(R)-3-amino-3-(p-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(4-Me))", - "IUPAC": "(3R)-3-amino-3-(4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2RBn", + "FULL_NAME": "(R)-3-amino-2-benzylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2R-Bn)", + "IUPAC": "(2R)-3-amino-2-benzylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", + "ANALOG": "Phe", "MOL_WT": 179.21899999999997, - "LOGP": 1.4695200000000002, + "LOGP": 0.8885999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 9.7, + "POPULARITY": 13.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(C)cc1))CC(=O)O", - "INCHIKEY": "XPDAKEOBPKFUAH-SECBINFHSA-N" + "SMILES": "NC[C@@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "DJYVEBBGKNAHKE-SECBINFHSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_4Me", - "FULL_NAME": "(S)-3-amino-3-(p-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(4-Me))", - "IUPAC": "(3S)-3-amino-3-(4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2RCH2OH", + "FULL_NAME": "D-Beta2-Homo-serine", + "IUPAC_CONDENSED": "bAla(2R-CH2OH)", + "IUPAC": "(2R)-3-amino-2-(hydroxymethyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 179.21899999999997, - "LOGP": 1.4695200000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 10.2, + "ANALOG": "Ser", + "MOL_WT": 119.11999999999998, + "LOGP": -1.3618, + "TPSA": 83.55, + "POPULARITY": 14.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(C)cc1))CC(=O)O", - "INCHIKEY": "XPDAKEOBPKFUAH-VIFPVBQESA-N" + "SMILES": "NC[C@H](CO)C(=O)O", + "INCHIKEY": "UHLNJPIGFDWGTP-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_4NO2", - "FULL_NAME": "(S)-3-amino-3-(4-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(4-NO2))", - "IUPAC": "(3S)-3-amino-3-(4-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2REt", + "FULL_NAME": "(R)-2-(aminomethyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(2R-Et)", + "IUPAC": "(2R)-2-(aminomethyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 210.18899999999996, - "LOGP": 1.0693, - "TPSA": 106.46, - "POPULARITY": 6.9, + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.05590000000000023, + "TPSA": 63.32000000000001, + "POPULARITY": 17.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "JVQPVKJZKRICRR-QMMMGPOBSA-N" + "SMILES": "NC[C@@H](CC)C(=O)O", + "INCHIKEY": "HBICVCPHTYGKKD-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_2Me", - "FULL_NAME": "(S)-3-amino-3-(o-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2-Me))", - "IUPAC": "(3S)-3-amino-3-(2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2RF", + "FULL_NAME": "3-Amino-2-fluoropropanoic acid, (2R)-", + "IUPAC_CONDENSED": "bAla(2R-F)", + "IUPAC": "(2R)-3-amino-2-fluoropropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 179.21899999999997, - "LOGP": 1.4695200000000002, + "MOL_WT": 107.08399999999997, + "LOGP": -0.6322000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 9.7, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1C))CC(=O)O", - "INCHIKEY": "GORGZFRGYDIRJA-VIFPVBQESA-N" + "SMILES": "NC[C@@H](F)C(=O)O", + "INCHIKEY": "OJQNRNQELNLWHH-UWTATZPHSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_3Me", - "FULL_NAME": "(S)-3-amino-3-(m-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3-Me))", - "IUPAC": "(3S)-3-amino-3-(3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2RMe_b_bdiMe", + "FULL_NAME": "(2R)-3-amino-2,3-dimethylbutanoic acid", + "IUPAC_CONDENSED": "bAla(2R-Me,b,b-diMe)", + "IUPAC": "(2R)-3-amino-2,3-dimethylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 179.21899999999997, - "LOGP": 1.4695200000000002, + "ANALOG": "Ala", + "MOL_WT": 131.17499999999998, + "LOGP": 0.44439999999999985, "TPSA": 63.32000000000001, - "POPULARITY": 8.3, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(C)c1))CC(=O)O", - "INCHIKEY": "HMLYKNGYKKJNLC-VIFPVBQESA-N" + "SMILES": "NC(C)(C)[C@@H](C)C(=O)O", + "INCHIKEY": "BUZPGYIRUFXLFV-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_2OMe", - "FULL_NAME": "(S)-3-amino-3-(2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2-OMe))", - "IUPAC": "(3S)-3-amino-3-(2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH", + "FULL_NAME": "D-Isoserine", + "IUPAC_CONDENSED": "bAla(2R-OH)", + "IUPAC": "(2R)-3-amino-2-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 195.21799999999996, - "LOGP": 1.1697, - "TPSA": 72.55, - "POPULARITY": 7.6, + "MOL_WT": 105.09299999999999, + "LOGP": -1.6093999999999997, + "TPSA": 83.55, + "POPULARITY": 21.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1OC))CC(=O)O", - "INCHIKEY": "UAZGIQATDPCZHH-QMMMGPOBSA-N" + "SMILES": "NC[C@@H](O)C(=O)O", + "INCHIKEY": "BMYNFMYTOJXKLE-UWTATZPHSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_3OMe", - "FULL_NAME": "(S)-3-amino-3-(3-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3-OMe))", - "IUPAC": "(3S)-3-amino-3-(3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RBn", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Bn)", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", + "ANALOG": "Phe", "MOL_WT": 195.21799999999996, - "LOGP": 1.1697, - "TPSA": 72.55, - "POPULARITY": 9.9, + "LOGP": 0.0019000000000002348, + "TPSA": 83.55, + "POPULARITY": 12.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(OC)c1))CC(=O)O", - "INCHIKEY": "FGMPGCPZEOXEES-VIFPVBQESA-N" + "SMILES": "N[C@H](Cc1(ccccc1))[C@@H](O)C(=O)O", + "INCHIKEY": "LDSJMFGYNFIFRK-RKDXNWHRSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_4OMe", - "FULL_NAME": "(S)-3-amino-3-(4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(4-OMe))", - "IUPAC": "(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph)", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 195.21799999999996, - "LOGP": 1.1697, - "TPSA": 72.55, - "POPULARITY": 11.1, + "MOL_WT": 181.19099999999997, + "LOGP": 0.13190000000000013, + "TPSA": 83.55, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(OC)cc1))CC(=O)O", - "INCHIKEY": "NYTANCDDCQVQHG-VIFPVBQESA-N" + "SMILES": "N[C@H](c1(ccccc1))[C@@H](O)C(=O)O", + "INCHIKEY": "RZARFIRJROUVLM-HTQZYQBOSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_24diCl", - "FULL_NAME": "(S)-3-amino-3-(2,4-dichlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2,4-diCl))", - "IUPAC": "(3S)-3-amino-3-(2,4-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh_2CF3", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(2-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(2-CF3))", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(2-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 234.08199999999997, - "LOGP": 2.4679, - "TPSA": 63.32000000000001, - "POPULARITY": 6.4, + "MOL_WT": 249.18799999999996, + "LOGP": 1.1507, + "TPSA": 83.55, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(Cl)cc1Cl))CC(=O)O", - "INCHIKEY": "QGHQDRDWQIHGKZ-QMMMGPOBSA-N" + "SMILES": "N[C@H](c1(ccccc1C(F)(F)F))[C@@H](O)C(=O)O", + "INCHIKEY": "YIGYZBFRVLGTOV-HTQZYQBOSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_23diCl", - "FULL_NAME": "(S)-3-amino-3-(2,3-dichlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2,3-diCl))", - "IUPAC": "(3S)-3-amino-3-(2,3-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh_2OMe", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(2-OMe))", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 234.08199999999997, - "LOGP": 2.4679, - "TPSA": 63.32000000000001, - "POPULARITY": 6.5, + "MOL_WT": 211.21699999999998, + "LOGP": 0.14050000000000007, + "TPSA": 92.78000000000002, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(Cl)c1Cl))CC(=O)O", - "INCHIKEY": "GQKLESLYMHWBOP-ZETCQYMHSA-N" + "SMILES": "N[C@H](c1(ccccc1OC))[C@@H](O)C(=O)O", + "INCHIKEY": "GVANXUOIKFVRKN-RKDXNWHRSA-N" }, { - "PQ_SYMBOL": "bAla_3Rpyrid3yl", - "FULL_NAME": "(S)-3-amino-3-(pyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-pyrid-3-yl)", - "IUPAC": "(3S)-3-amino-3-(pyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh_3F", + "FULL_NAME": "(2R,3R)-3-amino-3-(3-fluorophenyl)-2-hydroxypropanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(3-F))", + "IUPAC": "(2R,3R)-3-amino-3-(3-fluorophenyl)-2-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 166.17999999999998, - "LOGP": 0.5561, - "TPSA": 76.21, - "POPULARITY": 11, + "MOL_WT": 199.18099999999998, + "LOGP": 0.2710000000000002, + "TPSA": 83.55, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccnc1))CC(=O)O", - "INCHIKEY": "QOTCEJINJFHMLO-ZETCQYMHSA-N" + "SMILES": "N[C@H](c1(cccc(F)c1))[C@@H](O)C(=O)O", + "INCHIKEY": "XVPSWGNJNOSORO-HTQZYQBOSA-N" }, { - "PQ_SYMBOL": "bAla_3Rthien2yl", - "FULL_NAME": "(S)-3-amino-3-(thiophen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-thien-2-yl)", - "IUPAC": "(3S)-3-amino-3-(thiophen-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh_3Me", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(m-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(3-Me))", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 171.221, - "LOGP": 1.2226000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 8.9, + "MOL_WT": 195.218, + "LOGP": 0.44032000000000004, + "TPSA": 83.55, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccs1))CC(=O)O", - "INCHIKEY": "GYAYLYLPTPXESE-YFKPBYRVSA-N" + "SMILES": "N[C@H](c1(cccc(C)c1))[C@@H](O)C(=O)O", + "INCHIKEY": "ALZYDSFTANAOHF-RKDXNWHRSA-N" }, { - "PQ_SYMBOL": "bAla_3Rnaphth1yl", - "FULL_NAME": "(S)-3-amino-3-(naphthalen-1-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-naphth-1-yl)", - "IUPAC": "(3S)-3-amino-3-(naphthalen-1-yl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh_3OMe", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(3-OMe))", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 215.25199999999995, - "LOGP": 2.3143000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 8.9, + "MOL_WT": 211.21699999999998, + "LOGP": 0.14050000000000007, + "TPSA": 92.78000000000002, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c2(cccc1(ccccc12)))CC(=O)O", - "INCHIKEY": "BIOQBKBTOAMMDG-LBPRGKRZSA-N" + "SMILES": "N[C@H](c1(cccc(OC)c1))[C@@H](O)C(=O)O", + "INCHIKEY": "ICTHUARFCCZYSQ-RKDXNWHRSA-N" }, { - "PQ_SYMBOL": "bAla_3Rnaphth2yl", - "FULL_NAME": "(S)-3-amino-3-(naphthalen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-naphth-2-yl)", - "IUPAC": "(3S)-3-amino-3-(naphthalen-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh_4CF3", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(4-CF3))", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 215.25199999999995, - "LOGP": 2.3143000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 6.2, + "MOL_WT": 249.18799999999996, + "LOGP": 1.1507, + "TPSA": 83.55, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c2(ccc1(ccccc1c2)))CC(=O)O", - "INCHIKEY": "JASNXOXPNZWQRV-LBPRGKRZSA-N" + "SMILES": "N[C@H](c1(ccc(cc1)C(F)(F)F))[C@@H](O)C(=O)O", + "INCHIKEY": "OEGSRMZWWHEQGV-HTQZYQBOSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_3F", - "FULL_NAME": "(S)-3-amino-3-(3-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3-F))", - "IUPAC": "(3S)-3-amino-3-(3-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh_4F", + "FULL_NAME": "(2R,3R)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(4-F))", + "IUPAC": "(2R,3R)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 183.18199999999996, - "LOGP": 1.3002000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 9.9, + "MOL_WT": 199.18099999999998, + "LOGP": 0.2710000000000002, + "TPSA": 83.55, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(F)c1))CC(=O)O", - "INCHIKEY": "GZNJUJNKZBHINS-QMMMGPOBSA-N" + "SMILES": "N[C@H](c1(ccc(F)cc1))[C@@H](O)C(=O)O", + "INCHIKEY": "MGNTZYNDHDKPQD-HTQZYQBOSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_3Cl", - "FULL_NAME": "(S)-3-amino-3-(3-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3-Cl))", - "IUPAC": "(3S)-3-amino-3-(3-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh_4Me", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(p-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(4-Me))", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 199.63699999999997, - "LOGP": 1.8145000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 9, + "MOL_WT": 195.218, + "LOGP": 0.44032000000000004, + "TPSA": 83.55, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(Cl)c1))CC(=O)O", - "INCHIKEY": "LIDRHPCWOYOBIZ-QMMMGPOBSA-N" + "SMILES": "N[C@H](c1(ccc(C)cc1))[C@@H](O)C(=O)O", + "INCHIKEY": "MXALXDNRLYPVEU-RKDXNWHRSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_2Br", - "FULL_NAME": "(S)-3-amino-3-(2-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2-Br))", - "IUPAC": "(3S)-3-amino-3-(2-bromophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3RPh_4OMe", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(4-OMe))", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 244.08799999999997, - "LOGP": 1.9236, - "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "MOL_WT": 211.21699999999998, + "LOGP": 0.14050000000000007, + "TPSA": 92.78000000000002, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1Br))CC(=O)O", - "INCHIKEY": "OETRFEPZCAGEMK-QMMMGPOBSA-N" + "SMILES": "N[C@H](c1(ccc(OC)cc1))[C@@H](O)C(=O)O", + "INCHIKEY": "CMDQTUROESJWHM-RKDXNWHRSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_2CF3", - "FULL_NAME": "(S)-3-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2-CF3))", - "IUPAC": "(3S)-3-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3Rnaphth1yl", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(naphthalen-1-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-naphth-1-yl)", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(naphthalen-1-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 233.18899999999994, - "LOGP": 2.1799, - "TPSA": 63.32000000000001, - "POPULARITY": 6.7, + "MOL_WT": 231.25099999999998, + "LOGP": 1.2851000000000001, + "TPSA": 83.55, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1C(F)(F)F))CC(=O)O", - "INCHIKEY": "MXKROQQTKYAUJB-QMMMGPOBSA-N" + "SMILES": "N[C@H](c2(cccc1(ccccc12)))[C@@H](O)C(=O)O", + "INCHIKEY": "JWGUPWBKDSQFQO-VXGBXAGGSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_3CF3", - "FULL_NAME": "(S)-3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3-CF3))", - "IUPAC": "(3S)-3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3Rnaphth2yl", + "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(naphthalen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-OH,3R-naphth-2-yl)", + "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(naphthalen-2-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 233.18899999999994, - "LOGP": 2.1799, - "TPSA": 63.32000000000001, - "POPULARITY": 8.2, + "MOL_WT": 231.25099999999998, + "LOGP": 1.2851000000000001, + "TPSA": 83.55, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(c1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "WZXBASRNQXYUIP-QMMMGPOBSA-N" + "SMILES": "N[C@H](c2(ccc1(ccccc1c2)))[C@@H](O)C(=O)O", + "INCHIKEY": "XWVSXSUSCGCSFK-VXGBXAGGSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_3CN", - "FULL_NAME": "(S)-3-amino-3-(3-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3-CN))", - "IUPAC": "(3S)-3-amino-3-(3-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2ROH_3SPh", + "FULL_NAME": "3-Phenylisoserine, (2R,3S)-", + "IUPAC_CONDENSED": "bAla(2R-OH,3S-Ph)", + "IUPAC": "(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 190.20199999999997, - "LOGP": 1.03278, - "TPSA": 87.11, - "POPULARITY": 5.5, + "ANALOG": "X", + "MOL_WT": 181.19099999999997, + "LOGP": 0.13190000000000013, + "TPSA": 83.55, + "POPULARITY": 11.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(C#N)c1))CC(=O)O", - "INCHIKEY": "RRUDIPCLABXNDE-VIFPVBQESA-N" + "SMILES": "N[C@@H](c1(ccccc1))[C@@H](O)C(=O)O", + "INCHIKEY": "RZARFIRJROUVLM-JGVFFNPUSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_4CN", - "FULL_NAME": "(S)-3-amino-3-(4-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(4-CN))", - "IUPAC": "(3S)-3-amino-3-(4-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2RPh", + "FULL_NAME": "(R)-3-amino-2-phenylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2R-Ph)", + "IUPAC": "(2R)-3-amino-2-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 190.20199999999997, - "LOGP": 1.03278, - "TPSA": 87.11, - "POPULARITY": 7.6, + "ANALOG": "X", + "MOL_WT": 165.19199999999995, + "LOGP": 0.8135000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 12.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(C#N)cc1))CC(=O)O", - "INCHIKEY": "JFPLLJRLBHIJPS-VIFPVBQESA-N" + "SMILES": "NC[C@@H](c1(ccccc1))C(=O)O", + "INCHIKEY": "LRCYAJZPDFSJPQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_2NO2", - "FULL_NAME": "(S)-3-amino-3-(2-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2-NO2))", - "IUPAC": "(3S)-3-amino-3-(2-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2Rcyclobutane", + "FULL_NAME": "(1R,2S)-2-Aminocyclobutanecarboxylic acid", + "IUPAC_CONDENSED": "bAla(2R-cyclobutane)", + "IUPAC": "(1R,2S)-2-aminocyclobutanecarboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 210.18899999999996, - "LOGP": 1.0693000000000001, - "TPSA": 106.46, - "POPULARITY": 7.1, + "ANALOG": "Ala", + "MOL_WT": 115.13199999999999, + "LOGP": -0.19170000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "XXBOYULKNZTOMN-ZETCQYMHSA-N" + "SMILES": "N[C@@H]1[C@@H](CC1)C(=O)O", + "INCHIKEY": "NSQMWZLLTGEDQU-DMTCNVIQSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_4NO2", - "FULL_NAME": "(R)-3-amino-3-(4-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(4-NO2))", - "IUPAC": "(3R)-3-amino-3-(4-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2RiBu", + "FULL_NAME": "(2R)-2-(aminomethyl)-4-methylpentanoic acid", + "IUPAC_CONDENSED": "bAla(2R-iBu)", + "IUPAC": "(2R)-2-(aminomethyl)-4-methylpentanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 210.18899999999996, - "LOGP": 1.0693, - "TPSA": 106.46, - "POPULARITY": 7.8, + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.6920000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 17.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "JVQPVKJZKRICRR-MRVPVSSYSA-N" + "SMILES": "NC[C@@H](CC(C)C)C(=O)O", + "INCHIKEY": "IAXQYBCPMFDMOJ-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_2Me", - "FULL_NAME": "(R)-3-amino-3-(o-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2-Me))", - "IUPAC": "(3R)-3-amino-3-(2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2RiPr", + "FULL_NAME": "L-Beta2-Leucine, L-Beta2-Homo-Valine", + "IUPAC_CONDENSED": "bAla(2R-iPr)", + "IUPAC": "(2R)-2-(aminomethyl)-3-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 179.21899999999997, - "LOGP": 1.4695200000000002, + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.3019000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 9.8, + "POPULARITY": 14.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1C))CC(=O)O", - "INCHIKEY": "GORGZFRGYDIRJA-SECBINFHSA-N" + "SMILES": "NC[C@@H](C(C)C)C(=O)O", + "INCHIKEY": "UUQYMNPVPQLPID-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_3Me", - "FULL_NAME": "(R)-3-amino-3-(m-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3-Me))", - "IUPAC": "(3R)-3-amino-3-(3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2Rnaphth1ylmethyl", + "FULL_NAME": "(R)-3-Amino-2-(naphthalen-1-ylmethyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2R-naphth-1-ylmethyl)", + "IUPAC": "(2R)-2-(aminomethyl)-3-naphthalen-1-ylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 179.21899999999997, - "LOGP": 1.4695200000000002, + "ANALOG": "Phe", + "MOL_WT": 229.279, + "LOGP": 2.0418, "TPSA": 63.32000000000001, - "POPULARITY": 8.1, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(C)c1))CC(=O)O", - "INCHIKEY": "HMLYKNGYKKJNLC-SECBINFHSA-N" + "SMILES": "NC[C@@H](Cc1(cccc2(ccccc12)))C(=O)O", + "INCHIKEY": "KJCNFUSUQWTOIN-GFCCVEGCSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_3OMe", - "FULL_NAME": "(R)-3-amino-3-(3-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3-OMe))", - "IUPAC": "(3R)-3-amino-3-(3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SBn", + "FULL_NAME": "(S)-3-amino-2-benzylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2S-Bn)", + "IUPAC": "(2S)-3-amino-2-benzylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 195.21799999999996, - "LOGP": 1.1697, - "TPSA": 72.55, - "POPULARITY": 8.4, + "ANALOG": "Phe", + "MOL_WT": 179.21899999999997, + "LOGP": 0.8885999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 13.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(OC)c1))CC(=O)O", - "INCHIKEY": "FGMPGCPZEOXEES-SECBINFHSA-N" + "SMILES": "NC[C@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "DJYVEBBGKNAHKE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_3OH", - "FULL_NAME": "(R)-3-amino-3-(3-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3-OH))", - "IUPAC": "(3R)-3-amino-3-(3-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SBr", + "FULL_NAME": "bAla(2S-Br)", + "IUPAC_CONDENSED": "bAla(2S-Br)", + "IUPAC": "(2S)-3-amino-2-bromopropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 181.19099999999995, - "LOGP": 0.8667, - "TPSA": 83.55, - "POPULARITY": 8.6, + "MOL_WT": 167.98999999999998, + "LOGP": -0.20680000000000015, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(O)c1))CC(=O)O", - "INCHIKEY": "NYHNEKBZZXSUNO-MRVPVSSYSA-N" + "SMILES": "NC[C@H](Br)C(=O)O", + "INCHIKEY": "YTXXOZBXVGZYOR-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "bTyr_S", - "FULL_NAME": "(R)-3-amino-3-(4-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bTyr(S)", - "IUPAC": "(3R)-3-amino-3-(4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SCH2OH", + "FULL_NAME": "L-Beta2-Homo-serine", + "IUPAC_CONDENSED": "bAla(2S-CH2OH)", + "IUPAC": "(2S)-3-amino-2-(hydroxymethyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 181.19099999999995, - "LOGP": 0.8667, + "ANALOG": "Ser", + "MOL_WT": 119.11999999999998, + "LOGP": -1.3618, "TPSA": 83.55, - "POPULARITY": 10.4, + "POPULARITY": 17.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(O)cc1))CC(=O)O", - "INCHIKEY": "JYPHNHPXFNEZBR-MRVPVSSYSA-N" + "SMILES": "NC[C@@H](CO)C(=O)O", + "INCHIKEY": "UHLNJPIGFDWGTP-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_24diCl", - "FULL_NAME": "(R)-3-amino-3-(2,4-dichlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2,4-diCl))", - "IUPAC": "(3R)-3-amino-3-(2,4-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SEt", + "FULL_NAME": "Butanoic acid, 2-(aminomethyl)-, (2S)-", + "IUPAC_CONDENSED": "bAla(2S-Et)", + "IUPAC": "(2S)-2-(aminomethyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 234.08199999999997, - "LOGP": 2.4679, + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.05590000000000023, "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "POPULARITY": 16.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(Cl)cc1Cl))CC(=O)O", - "INCHIKEY": "QGHQDRDWQIHGKZ-MRVPVSSYSA-N" + "SMILES": "NC[C@H](CC)C(=O)O", + "INCHIKEY": "HBICVCPHTYGKKD-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_23diCl", - "FULL_NAME": "(R)-3-amino-3-(2,3-dichlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2,3-diCl))", - "IUPAC": "(3R)-3-amino-3-(2,3-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SF", + "FULL_NAME": "(2S)-3-azaniumyl-2-fluoropropanoate", + "IUPAC_CONDENSED": "bAla(2S-F)", + "IUPAC": "(2S)-3-azaniumyl-2-fluoropropanoate", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 234.08199999999997, - "LOGP": 2.4679, + "MOL_WT": 107.08399999999997, + "LOGP": -0.6322000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 6.5, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(Cl)c1Cl))CC(=O)O", - "INCHIKEY": "GQKLESLYMHWBOP-SSDOTTSWSA-N" + "SMILES": "NC[C@H](F)C(=O)O", + "INCHIKEY": "OJQNRNQELNLWHH-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_35diOMe", - "FULL_NAME": "(R)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3,5-diOMe))", - "IUPAC": "(3R)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SMe_3SMe", + "FULL_NAME": "(2S,3S)-3-amino-2-methylbutanoic acid", + "IUPAC_CONDENSED": "bAla(2S-Me,3S-Me)", + "IUPAC": "(2S,3S)-3-amino-2-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 225.24399999999997, - "LOGP": 1.1783000000000001, - "TPSA": 81.78, - "POPULARITY": 6.8, + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.05429999999999996, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cc(OC)cc(OC)c1))CC(=O)O", - "INCHIKEY": "HUPNLRFWWQFWCS-SNVBAGLBSA-N" + "SMILES": "N[C@@H](C)[C@H](C)C(=O)O", + "INCHIKEY": "RRWPLOJQTOADRZ-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "bAla_3Spyrid3yl", - "FULL_NAME": "(R)-3-amino-3-(pyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-pyrid-3-yl)", - "IUPAC": "(3R)-3-amino-3-(pyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_2SMe_b_bdiMe", + "FULL_NAME": "(2S)-3-amino-2,3-dimethylbutanoic acid", + "IUPAC_CONDENSED": "bAla(2S-Me,b,b-diMe)", + "IUPAC": "(2S)-3-amino-2,3-dimethylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 166.17999999999998, - "LOGP": 0.5561, - "TPSA": 76.21, - "POPULARITY": 7.4, + "ANALOG": "Ala", + "MOL_WT": 131.17499999999998, + "LOGP": 0.44439999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccnc1))CC(=O)O", - "INCHIKEY": "QOTCEJINJFHMLO-SSDOTTSWSA-N" + "SMILES": "NC(C)(C)[C@H](C)C(=O)O", + "INCHIKEY": "BUZPGYIRUFXLFV-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "bAla_3Sthien2yl", - "FULL_NAME": "(R)-3-amino-3-(thiophen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-thien-2-yl)", - "IUPAC": "(3R)-3-amino-3-(thiophen-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH", + "FULL_NAME": "(S)-3-amino-2-hydroxypropanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH)", + "IUPAC": "(2S)-3-amino-2-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 171.221, - "LOGP": 1.2226000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 9.5, + "MOL_WT": 105.09299999999999, + "LOGP": -1.6093999999999997, + "TPSA": 83.55, + "POPULARITY": 12.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccs1))CC(=O)O", - "INCHIKEY": "GYAYLYLPTPXESE-RXMQYKEDSA-N" + "SMILES": "NC[C@H](O)C(=O)O", + "INCHIKEY": "BMYNFMYTOJXKLE-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_2F", - "FULL_NAME": "(R)-3-amino-3-(2-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2-F))", - "IUPAC": "(3R)-3-amino-3-(2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SBn", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Bn)", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 183.18199999999996, - "LOGP": 1.3002000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 8.4, + "ANALOG": "Phe", + "MOL_WT": 195.21799999999996, + "LOGP": 0.0019000000000002348, + "TPSA": 83.55, + "POPULARITY": 9.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1F))CC(=O)O", - "INCHIKEY": "RSCLTSJQAQBNCE-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1))[C@H](O)C(=O)O", + "INCHIKEY": "LDSJMFGYNFIFRK-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_2Cl", - "FULL_NAME": "(R)-3-amino-3-(2-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2-Cl))", - "IUPAC": "(3R)-3-amino-3-(2-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph)", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 199.63699999999994, - "LOGP": 1.8145000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 8.4, + "MOL_WT": 181.19099999999997, + "LOGP": 0.13190000000000013, + "TPSA": 83.55, + "POPULARITY": 8.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1Cl))CC(=O)O", - "INCHIKEY": "NXXFYRJVRISCCP-MRVPVSSYSA-N" + "SMILES": "N[C@@H](c1(ccccc1))[C@H](O)C(=O)O", + "INCHIKEY": "RZARFIRJROUVLM-YUMQZZPRSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_3Cl", - "FULL_NAME": "(R)-3-amino-3-(3-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3-Cl))", - "IUPAC": "(3R)-3-amino-3-(3-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh_23diOMe", + "FULL_NAME": "(2S,3S)-3-amino-3-(2,3-dimethoxyphenyl)-2-hydroxypropanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(2,3-diOMe))", + "IUPAC": "(2S,3S)-3-amino-3-(2,3-dimethoxyphenyl)-2-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 199.63699999999997, - "LOGP": 1.8145000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 9.3, + "MOL_WT": 241.24299999999997, + "LOGP": 0.1491, + "TPSA": 102.01, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(Cl)c1))CC(=O)O", - "INCHIKEY": "LIDRHPCWOYOBIZ-MRVPVSSYSA-N" + "SMILES": "N[C@@H](c1(cccc(OC)c1OC))[C@H](O)C(=O)O", + "INCHIKEY": "WIZUAKGGDWVKLC-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_2Br", - "FULL_NAME": "(R)-3-amino-3-(2-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2-Br))", - "IUPAC": "(3R)-3-amino-3-(2-bromophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh_2Me", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(o-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(2-Me))", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 244.08799999999997, - "LOGP": 1.9236, - "TPSA": 63.32000000000001, - "POPULARITY": 6.8, + "MOL_WT": 195.218, + "LOGP": 0.44032000000000004, + "TPSA": 83.55, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1Br))CC(=O)O", - "INCHIKEY": "OETRFEPZCAGEMK-MRVPVSSYSA-N" + "SMILES": "N[C@@H](c1(ccccc1C))[C@H](O)C(=O)O", + "INCHIKEY": "VFZRMUSJGAGTPL-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_3Br", - "FULL_NAME": "(R)-3-amino-3-(3-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3-Br))", - "IUPAC": "(3R)-3-amino-3-(3-bromophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh_2OMe", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(2-OMe))", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 244.08799999999997, - "LOGP": 1.9236000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 8.8, + "MOL_WT": 211.21699999999998, + "LOGP": 0.14050000000000007, + "TPSA": 92.78000000000002, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(Br)c1))CC(=O)O", - "INCHIKEY": "RLYAXKJHJUXZOT-MRVPVSSYSA-N" + "SMILES": "N[C@@H](c1(ccccc1OC))[C@H](O)C(=O)O", + "INCHIKEY": "GVANXUOIKFVRKN-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_2CF3", - "FULL_NAME": "(R)-3-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2-CF3))", - "IUPAC": "(3R)-3-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh_3F", + "FULL_NAME": "(2S,3S)-3-amino-3-(3-fluorophenyl)-2-hydroxypropanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(3-F))", + "IUPAC": "(2S,3S)-3-amino-3-(3-fluorophenyl)-2-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 233.18899999999994, - "LOGP": 2.1799, - "TPSA": 63.32000000000001, - "POPULARITY": 6.1, + "MOL_WT": 199.18099999999998, + "LOGP": 0.2710000000000002, + "TPSA": 83.55, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1C(F)(F)F))CC(=O)O", - "INCHIKEY": "MXKROQQTKYAUJB-MRVPVSSYSA-N" + "SMILES": "N[C@@H](c1(cccc(F)c1))[C@H](O)C(=O)O", + "INCHIKEY": "XVPSWGNJNOSORO-YUMQZZPRSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_4CF3", - "FULL_NAME": "(R)-3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(4-CF3))", - "IUPAC": "(3R)-3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh_3Me", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(m-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(3-Me))", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(3-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 233.18899999999994, - "LOGP": 2.1799, - "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "MOL_WT": 195.218, + "LOGP": 0.44032000000000004, + "TPSA": 83.55, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(cc1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "ABDRZHVLIRZFQO-MRVPVSSYSA-N" + "SMILES": "N[C@@H](c1(cccc(C)c1))[C@H](O)C(=O)O", + "INCHIKEY": "ALZYDSFTANAOHF-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_2NO2", - "FULL_NAME": "(R)-3-amino-3-(2-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2-NO2))", - "IUPAC": "(3R)-3-amino-3-(2-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh_3OMe", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(3-OMe))", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 210.18899999999996, - "LOGP": 1.0693000000000001, - "TPSA": 106.46, - "POPULARITY": 5.9, + "MOL_WT": 211.21699999999998, + "LOGP": 0.14050000000000007, + "TPSA": 92.78000000000002, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "XXBOYULKNZTOMN-SSDOTTSWSA-N" + "SMILES": "N[C@@H](c1(cccc(OC)c1))[C@H](O)C(=O)O", + "INCHIKEY": "ICTHUARFCCZYSQ-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "Lys_N6Cys", - "FULL_NAME": "N6-(L-cysteinyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(N6-Cys)", - "IUPAC": "(2S)-2-amino-6-((1R)-1-amino-2-sulfanylethylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh_4F", + "FULL_NAME": "(2S,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(4-F))", + "IUPAC": "(2S,3S)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 249.33599999999996, - "LOGP": -1.0580999999999992, - "TPSA": 118.44000000000001, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 199.18099999999998, + "LOGP": 0.2710000000000002, + "TPSA": 83.55, "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)CS)CCCC[C@H](N)C(=O)O", - "INCHIKEY": "ZPLTXTROMWYDIX-BQBZGAKWSA-N" + "SMILES": "N[C@@H](c1(ccc(F)cc1))[C@H](O)C(=O)O", + "INCHIKEY": "MGNTZYNDHDKPQD-YUMQZZPRSA-N" }, { - "PQ_SYMBOL": "Asp_OFm", - "FULL_NAME": "(S)-4-((9H-fluoren-9-yl)methoxy)-2-amino-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Asp(OFm)", - "IUPAC": "(2S)-2-amino-3-((((tricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-8-yl)methyl)oxy)carbonyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh_4Me", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(4-Me))", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 311.3370000000001, - "LOGP": 2.1440999999999995, - "TPSA": 89.62000000000002, - "POPULARITY": 4.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 195.218, + "LOGP": 0.44032000000000004, + "TPSA": 83.55, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)OCC3(c1(ccccc1c2(ccccc23))))C(=O)O", - "INCHIKEY": "FDNQJSUPJXCUFZ-INIZCTEOSA-N" + "SMILES": "N[C@@H](c1(ccc(C)cc1))[C@H](O)C(=O)O", + "INCHIKEY": "MXALXDNRLYPVEU-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "NMe-Phe_4Ph", - "FULL_NAME": "(S)-3-([1,1'-biphenyl]-4-yl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-Phe(4-Ph)", - "IUPAC": "(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SOH_3SPh_4OMe", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(4-OMe))", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 255.317, - "LOGP": 2.5686999999999998, - "TPSA": 49.33, - "POPULARITY": 8.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 211.21699999999998, + "LOGP": 0.14050000000000007, + "TPSA": 92.78000000000002, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(ccc(cc1)c2(ccccc2)))C(=O)O", - "INCHIKEY": "ZRCUZTGKMSPCBH-HNNXBMFYSA-N" + "SMILES": "N[C@@H](c1(ccc(OC)cc1))[C@H](O)C(=O)O", + "INCHIKEY": "CMDQTUROESJWHM-IUCAKERBSA-N" }, { - "PQ_SYMBOL": "Met-Gly", - "FULL_NAME": "L-methionylglycine", - "IUPAC_CONDENSED": "Met-Gly", - "IUPAC": "2-((1S)-1-amino-3-(methylsulfanyl)propylcarbonylamino)acetic acid", + "PQ_SYMBOL": "bAla_2SOH_3Snaphth2yl", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(naphthalen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OH,3S-naphth-2-yl)", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(naphthalen-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 206.267, - "LOGP": -0.7324000000000002, - "TPSA": 92.42, - "POPULARITY": 11, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 231.25099999999998, + "LOGP": 1.2851000000000001, + "TPSA": 83.55, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)CCSC)CC(=O)O", - "INCHIKEY": "QXOHLNCNYLGICT-YFKPBYRVSA-N" + "SMILES": "N[C@@H](c2(ccc1(ccccc1c2)))[C@H](O)C(=O)O", + "INCHIKEY": "XWVSXSUSCGCSFK-RYUDHWBXSA-N" }, { - "PQ_SYMBOL": "bAla-Leu", - "FULL_NAME": "(3-aminopropanoyl)-L-leucine", - "IUPAC_CONDENSED": "bAla-Leu", - "IUPAC": "(2S)-2-(2-aminoethylcarbonylamino)-4-methylpentanoic acid", + "PQ_SYMBOL": "bAla_2SOMe", + "FULL_NAME": "(2S)-3-amino-2-methoxypropanoic acid", + "IUPAC_CONDENSED": "bAla(2S-OMe)", + "IUPAC": "(2S)-3-amino-2-methoxypropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 202.254, - "LOGP": -0.04929999999999929, - "TPSA": 92.42, - "POPULARITY": 8.8, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 119.11999999999998, + "LOGP": -0.9552999999999998, + "TPSA": 72.55, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CCN)[C@@H](CC(C)C)C(=O)O", - "INCHIKEY": "YVFFCSSMTOXAQS-ZETCQYMHSA-N" + "SMILES": "NC[C@H](OC)C(=O)O", + "INCHIKEY": "NVUIQQXPQNPDCU-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Ala_22diMe1_3benzodioxolyl", - "FULL_NAME": "(S)-2-amino-3-(2,2-dimethylbenzo[d][1,3]dioxol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(2,2-diMe-1,3-benzodioxolyl)", - "IUPAC": "(2S)-2-amino-3-(8,8-dimethyl-7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_2SPh", + "FULL_NAME": "(S)-3-amino-2-phenylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2S-Ph)", + "IUPAC": "(2S)-3-amino-2-phenylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 237.25499999999997, - "LOGP": 1.1482999999999999, - "TPSA": 81.78, - "POPULARITY": 5.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 165.19199999999995, + "LOGP": 0.8135000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 11.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(OC(Oc1c2)(C)C)))C(=O)O", - "INCHIKEY": "PFPPGLZXDDFWGF-QMMMGPOBSA-N" + "SMILES": "NC[C@H](c1(ccccc1))C(=O)O", + "INCHIKEY": "LRCYAJZPDFSJPQ-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-Abu_vinyl", - "FULL_NAME": "(R)-2-aminohex-5-enoic acid", - "IUPAC_CONDENSED": "D-Abu(vinyl)", - "IUPAC": "(2R)-2-aminohex-5-enoic acid", + "PQ_SYMBOL": "bAla_2SPh_4Me", + "FULL_NAME": "(2S)-3-amino-2-(4-methylphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2S-Ph(4-Me))", + "IUPAC": "(2S)-3-amino-2-(4-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 129.159, - "LOGP": 0.3645, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.12192, "TPSA": 63.32000000000001, - "POPULARITY": 9.4, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC=C)C(=O)O", - "INCHIKEY": "NPSWHDAHNWWMEG-RXMQYKEDSA-N" + "SMILES": "NC[C@H](c1(ccc(C)cc1))C(=O)O", + "INCHIKEY": "LLTZDCWOOVWORM-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Gly-Val", - "FULL_NAME": "glycyl-L-valine", - "IUPAC_CONDENSED": "Gly-Val", - "IUPAC": "(2S)-2-aminomethylcarbonylamino-3-methylbutanoic acid", + "PQ_SYMBOL": "bAla_2SPh_4OMe", + "FULL_NAME": "(R)-3-Amino-2-(4-methoxy-phenyl)-propionic acid", + "IUPAC_CONDENSED": "bAla(2S-Ph(4-OMe))", + "IUPAC": "(2S)-3-amino-2-(4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 174.19999999999996, - "LOGP": -0.8295000000000003, - "TPSA": 92.42, - "POPULARITY": 16.1, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 195.218, + "LOGP": 0.8220999999999998, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CN)[C@@H](C(C)C)C(=O)O", - "INCHIKEY": "STKYPAFSDFAEPH-LURJTMIESA-N" + "SMILES": "NC[C@H](c1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "CARIUONFSONQNP-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Gaba_3cHex", - "FULL_NAME": "2-(1-(aminomethyl)cyclohexyl)acetic acid", - "IUPAC_CONDENSED": "Gaba(3-cHex)", - "IUPAC": "2-(1-(aminomethyl)cyclohexyl)acetic acid", + "PQ_SYMBOL": "bAla_2SPr", + "FULL_NAME": "(S)-2-(Aminomethyl)pentanoic acid", + "IUPAC_CONDENSED": "bAla(2S-Pr)", + "IUPAC": "(2S)-2-(aminomethyl)pentanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.3703000000000003, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.4460000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 10.5, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NCC1(CCCCC1)CC(=O)O", - "INCHIKEY": "UGJMXCAKCUNAIE-UHFFFAOYSA-N" + "SMILES": "NC[C@H](CCC)C(=O)O", + "INCHIKEY": "SPVZHUGRMDRKAC-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "bPro", - "FULL_NAME": "pyrrolidine-3-carboxylic acid", - "IUPAC_CONDENSED": "bPro", - "IUPAC": "pyrrolidine-3-carboxylic acid", + "PQ_SYMBOL": "bAla_2Scyclobutane", + "FULL_NAME": "Cyclobutanecarboxylic acid, 2-amino-, (1S,2R)-", + "IUPAC_CONDENSED": "bAla(2S-cyclobutane)", + "IUPAC": "(1S,2R)-2-aminocyclobutanecarboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", + "ANALOG": "Ala", "MOL_WT": 115.13199999999999, - "LOGP": -0.31949999999999995, - "TPSA": 49.33, - "POPULARITY": 15.3, + "LOGP": -0.19170000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N1CC(CC1)C(=O)O", - "INCHIKEY": "JAEIBKXSIXOLOL-UHFFFAOYSA-N" + "SMILES": "N[C@H]1[C@H](CC1)C(=O)O", + "INCHIKEY": "NSQMWZLLTGEDQU-IUYQGCFVSA-N" }, { - "PQ_SYMBOL": "Thr_OVal", - "FULL_NAME": "O-(L-valyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Val)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-methylpropylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_2SiBu", + "FULL_NAME": "(S)-2-(aminomethyl)-4-methylpentanoic acid, L-Beta2-Homoleucine", + "IUPAC_CONDENSED": "bAla(2S-iBu)", + "IUPAC": "(2S)-2-(aminomethyl)-4-methylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 218.253, - "LOGP": -0.6866999999999994, - "TPSA": 115.64, - "POPULARITY": 8.5, + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.6920000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 14.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)C(C)C)C)C(=O)O", - "INCHIKEY": "KLFVKVGMKBUROO-VQVTYTSYSA-N" + "SMILES": "NC[C@H](CC(C)C)C(=O)O", + "INCHIKEY": "IAXQYBCPMFDMOJ-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Asp-Gly", - "FULL_NAME": "(S)-3-amino-4-((carboxymethyl)amino)-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Asp-Gly", - "IUPAC": "(3S)-3-amino-3-((2-hydroxy-2-oxoethyl)carbamoyl)propanoic acid", + "PQ_SYMBOL": "bAla_2SiPr", + "FULL_NAME": "D-Beta2-Leucine, D-Beta2-Homo-Valine", + "IUPAC_CONDENSED": "bAla(2S-iPr)", + "IUPAC": "(2S)-2-(aminomethyl)-3-methylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 190.155, - "LOGP": -2.0107999999999997, - "TPSA": 129.72, - "POPULARITY": 14.2, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.3019000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 18.0, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)CC(=O)O)CC(=O)O", - "INCHIKEY": "JHFNSBBHKSZXKB-VKHMYHEASA-N" + "SMILES": "NC[C@H](C(C)C)C(=O)O", + "INCHIKEY": "UUQYMNPVPQLPID-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Ser_OThr", - "FULL_NAME": "O-(L-threonyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Thr)", - "IUPAC": "(2S)-2-amino-3-((1S,2R)-1-amino-2-hydroxypropylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_2Snaphth1ylmethyl", + "FULL_NAME": "(S)-3-Amino-2-(naphthalen-1-ylmethyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2S-naphth-1-ylmethyl)", + "IUPAC": "(2S)-2-(aminomethyl)-3-naphthalen-1-ylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 206.198, - "LOGP": -2.3503999999999987, - "TPSA": 135.87, - "POPULARITY": 4.7, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 229.279, + "LOGP": 2.0418, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)[C@H](O)C)C(=O)O", - "INCHIKEY": "HYSIMHWTLUDZPY-WISUUJSJSA-N" + "SMILES": "NC[C@H](Cc1(cccc2(ccccc12)))C(=O)O", + "INCHIKEY": "KJCNFUSUQWTOIN-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Ser_OAsn", - "FULL_NAME": "O-(L-asparaginyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Asn)", - "IUPAC": "(2S)-2-amino-3-((1S)-1,3-diamino-3-oxopropylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_2cBu", + "FULL_NAME": "3-Amino-2-cyclobutylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2-cBu)", + "IUPAC": "3-amino-2-cyclobutylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 219.19699999999997, - "LOGP": -2.8557999999999977, - "TPSA": 158.73, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.4460000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)CC(=O)N)C(=O)O", - "INCHIKEY": "XBSLWEZXUKNJHF-IMJSIDKUSA-N" + "SMILES": "NCC(C1(CCC1))C(=O)O", + "INCHIKEY": "OBOXWJPGIYSPDW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ser_OGlu", - "FULL_NAME": "(S)-4-amino-5-((S)-2-amino-2-carboxyethoxy)-5-oxopentanoic acid", - "IUPAC_CONDENSED": "Ser(O-Glu)", - "IUPAC": "(4S)-4-amino-4-(((2S)-2-amino-3-hydroxy-3-oxopropoxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "bAla_2cPr", + "FULL_NAME": "3-Amino-2-cyclopropylpropanoic acid", + "IUPAC_CONDENSED": "bAla(2-cPr)", + "IUPAC": "3-amino-2-cyclopropylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 234.20799999999997, - "LOGP": -1.8663999999999978, - "TPSA": 152.94, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 129.15900000000002, + "LOGP": 0.05590000000000023, + "TPSA": 63.32000000000001, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)CCC(=O)O)C(=O)O", - "INCHIKEY": "JCWTXEASOZBHFE-WHFBIAKZSA-N" + "SMILES": "NCC(C1(CC1))C(=O)O", + "INCHIKEY": "GWSRYTJGJLAQJM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ser_OHis", - "FULL_NAME": "O-(L-histidyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-His)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-(1H-imidazol-4-yl)ethylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_2iBu", + "FULL_NAME": "2-(Aminomethyl)-4-methylpentanoic acid", + "IUPAC_CONDENSED": "bAla(2-iBu)", + "IUPAC": "2-(aminomethyl)-4-methylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 242.235, - "LOGP": -1.7653999999999987, - "TPSA": 144.32, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.6920000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 14.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)Cc1(c[nH]cn1))C(=O)O", - "INCHIKEY": "PAQXXADZWSMFKN-BQBZGAKWSA-N" + "SMILES": "NCC(CC(C)C)C(=O)O", + "INCHIKEY": "IAXQYBCPMFDMOJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ser_OLys", - "FULL_NAME": "O-(L-lysyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Lys)", - "IUPAC": "(2S)-2-amino-3-((1S)-1,5-diaminopentylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_2iPr", + "FULL_NAME": "2-(Aminomethyl)-3-methylbutanoic acid", + "IUPAC_CONDENSED": "bAla(2-iPr)", + "IUPAC": "2-(aminomethyl)-3-methylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 233.26799999999994, - "LOGP": -1.6021999999999972, - "TPSA": 141.66, - "POPULARITY": 3.7, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.3019000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 14.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)CCCCN)C(=O)O", - "INCHIKEY": "CKPSQKYHBPKIFS-BQBZGAKWSA-N" + "SMILES": "NCC(C(C)C)C(=O)O", + "INCHIKEY": "UUQYMNPVPQLPID-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ser_OArg", - "FULL_NAME": "O-(L-arginyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Arg)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-4-(((amino)(imino)methyl)amino)butylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_2iPr_3Me", + "FULL_NAME": "3-Amino-2-(propan-2-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(2-iPr,3-Me)", + "IUPAC": "3-amino-2-(propan-2-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 261.282, - "LOGP": -2.4679299999999973, - "TPSA": 177.54, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 145.202, + "LOGP": 0.6903999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 12.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O", - "INCHIKEY": "WVJYMQMPIZUASP-WDSKDSINSA-N" + "SMILES": "NC(C)C(C(C)C)C(=O)O", + "INCHIKEY": "PHTPILSMVCRNAS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Thr_OGly", - "FULL_NAME": "O-glycyl-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Gly)", - "IUPAC": "(2S,3R)-2-amino-3-(aminomethylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_2indol3yl", + "FULL_NAME": "3-amino-2-(1H-indol-3-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-indol-3-yl)", + "IUPAC": "3-amino-2-(1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 176.172, - "LOGP": -1.7112999999999987, - "TPSA": 115.64, - "POPULARITY": 8.1, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 204.22899999999998, + "LOGP": 1.2948, + "TPSA": 79.11, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)CN)C)C(=O)O", - "INCHIKEY": "MIYOEFIPPDFVIH-WUJLRWPWSA-N" + "SMILES": "NCC(c1(c[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "PVUWKCFXEZIILU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Thr_OLeu", - "FULL_NAME": "O-(L-leucyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Leu)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-3-methylbutylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_2naphth1yl", + "FULL_NAME": "3-amino-2-(naphthalen-1-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-naphth-1-yl)", + "IUPAC": "3-amino-2-(naphthalen-1-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 232.27999999999997, - "LOGP": -0.2965999999999998, - "TPSA": 115.64, - "POPULARITY": 5.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 215.25199999999998, + "LOGP": 1.9667000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CC(C)C)C)C(=O)O", - "INCHIKEY": "DYNITRWDUHBGGK-CSMHCCOUSA-N" + "SMILES": "NCC(c2(cccc1(ccccc12)))C(=O)O", + "INCHIKEY": "ZWJNCOMXRFGWCT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Thr_OIle", - "FULL_NAME": "O-(L-isoleucyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Ile)", - "IUPAC": "(2S,3R)-2-amino-3-((1S,2S)-1-amino-2-methylbutylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_2naphth2yl", + "FULL_NAME": "3-amino-2-(naphthalen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-naphth-2-yl)", + "IUPAC": "3-amino-2-(naphthalen-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 232.27999999999997, - "LOGP": -0.2965999999999998, - "TPSA": 115.64, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 215.25199999999998, + "LOGP": 1.9667000000000001, + "TPSA": 63.32000000000001, "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)[C@@H](C)CC)C)C(=O)O", - "INCHIKEY": "UUKZOJWIRCCKAB-YWIQKCBGSA-N" - }, - { - "PQ_SYMBOL": "Thr_OSer", - "FULL_NAME": "O-(L-seryl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Ser)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-hydroxyethylcarbonyloxy)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 206.19799999999998, - "LOGP": -2.3503999999999987, - "TPSA": 135.87, - "POPULARITY": 5, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CO)C)C(=O)O", - "INCHIKEY": "OTAJDSDBSOANJV-WISUUJSJSA-N" - }, - { - "PQ_SYMBOL": "Thr_OTyr", - "FULL_NAME": "O-(L-tyrosyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Tyr)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-(4-hydroxyphenyl)ethylcarbonyloxy)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 282.296, - "LOGP": -0.39439999999999925, - "TPSA": 135.87, - "POPULARITY": 5, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)Cc1(ccc(O)cc1))C)C(=O)O", - "INCHIKEY": "LJCSZIJLALGPLZ-GGVZMXCHSA-N" + "SMILES": "NCC(c2(ccc1(ccccc1c2)))C(=O)O", + "INCHIKEY": "XEFMMAOXYIOPSX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_25diF", - "FULL_NAME": "(S)-2-amino-3-(2,5-difluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,5-diF)", - "IUPAC": "(2S)-2-amino-3-(2,5-difluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_2naphth2ylmethyl", + "FULL_NAME": "2-Aminomethyl-3-naphthalen-2-YL-propionic acid", + "IUPAC_CONDENSED": "bAla(2-naphth-2-ylmethyl)", + "IUPAC": "3-amino-2-((naphthalen-2-yl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 201.17199999999997, - "LOGP": 0.9192, + "MOL_WT": 229.279, + "LOGP": 2.0418, "TPSA": 63.32000000000001, - "POPULARITY": 6.7, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)ccc1F))C(=O)O", - "INCHIKEY": "YHYQITHAFYELNW-QMMMGPOBSA-N" - }, - { - "PQ_SYMBOL": "Glu-OSu", - "FULL_NAME": "(S)-4-amino-5-((2,5-dioxopyrrolidin-1-yl)oxy)-5-oxopentanoic acid", - "IUPAC_CONDENSED": "Glu-OSu", - "IUPAC": "(4S)-4-amino-4-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 244.20299999999995, - "LOGP": -1.2143000000000006, - "TPSA": 127.00000000000001, - "POPULARITY": 3.1, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)ON1(C(=O)CCC1=O))CCC(=O)O", - "INCHIKEY": "RJJBAKLTINWYFX-YFKPBYRVSA-N" + "SMILES": "NCC(Cc2(ccc1(ccccc1c2)))C(=O)O", + "INCHIKEY": "VGGPAIUIZHYAIQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-Val_3Me", - "FULL_NAME": "(S)-3,3-dimethyl-2-(methylamino)butanoic acid", - "IUPAC_CONDENSED": "Me-Val(3-Me)", - "IUPAC": "(2S)-3,3-dimethyl-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "bAla_2pyrid2ylmethyl", + "FULL_NAME": "3-Amino-2-(pyridin-2-ylmethyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(2-pyrid-2-ylmethyl)", + "IUPAC": "3-amino-2-((pyridin-2-yl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 145.202, - "LOGP": 0.7051000000000001, - "TPSA": 49.33, - "POPULARITY": 14.2, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 180.20699999999997, + "LOGP": 0.2835999999999996, + "TPSA": 76.21, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](C(C)(C)C)C(=O)O", - "INCHIKEY": "KWWFNGCKGYUCLC-RXMQYKEDSA-N" + "SMILES": "NCC(Cc1(ccccn1))C(=O)O", + "INCHIKEY": "WEBYBDCSISVJNL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-D-Cha", - "FULL_NAME": "(R)-3-cyclohexyl-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-D-Cha", - "IUPAC": "(2R)-3-cyclohexyl-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "bAla_33piperidyl", + "FULL_NAME": "3-amino-3-(piperidin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-3-piperidyl)", + "IUPAC": "3-amino-3-(piperidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 185.267, - "LOGP": 1.6294, - "TPSA": 49.33, - "POPULARITY": 10, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 172.228, + "LOGP": -0.21200000000000047, + "TPSA": 75.35, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CC1(CCCCC1))C(=O)O", - "INCHIKEY": "GBMDYACPQYNUGA-SECBINFHSA-N" + "SMILES": "NC(C1(CCCNC1))CC(=O)O", + "INCHIKEY": "FCSMSPXYPGWLDU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "hPhe_CONH2", - "FULL_NAME": "(2S)-2-amino-3-(2-oxoindolin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "hPhe(CONH2)", - "IUPAC": "(2S)-2-amino-3-(2-oxoindolin-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Bn", + "FULL_NAME": "3-amino-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3-Bn)", + "IUPAC": "3-amino-4-phenylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 220.228, - "LOGP": 0.5242999999999998, - "TPSA": 92.42, - "POPULARITY": 6.5, + "MOL_WT": 179.21899999999994, + "LOGP": 1.0311000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 14.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC2(C(=O)Nc1(ccccc12)))C(=O)O", - "INCHIKEY": "SFJCKRJKEWLPTL-MQWKRIRWSA-N" + "SMILES": "NC(Cc1(ccccc1))CC(=O)O", + "INCHIKEY": "OFVBLKINTLPEGH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Gly_allyl_allyl", - "FULL_NAME": "2-allyl-2-aminopent-4-enoic acid", - "IUPAC_CONDENSED": "Gly(allyl,allyl)", - "IUPAC": "2-amino-2-(prop-2-en-1-yl)pent-4-enoic acid", + "PQ_SYMBOL": "bAla_3Bn_2Me_4F", + "FULL_NAME": "3-Amino-2-[(4-fluoro-2-methylphenyl)methyl]propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Bn(2-Me,4-F))", + "IUPAC": "3-amino-2-((4-fluoro-2-methylphenyl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 155.197, - "LOGP": 0.9207000000000001, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 211.236, + "LOGP": 1.33612, "TPSA": 63.32000000000001, - "POPULARITY": 3.9, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "NC(CC=C)(CC=C)C(=O)O", - "INCHIKEY": "VRYCIOSKXNZGLD-UHFFFAOYSA-N" + "SMILES": "NCC(Cc1(ccc(F)cc1C))C(=O)O", + "INCHIKEY": "WRVOIFBRJDTRCM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4Oallyl", - "FULL_NAME": "(S)-3-(4-(allyloxy)phenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Tyr(allyl)", - "IUPAC": "(2S)-2-amino-3-(4-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Bn_34diOMe", + "FULL_NAME": "2-Aminomethyl-3-(3,4-dimethoxy-phenyl)-propionic acid", + "IUPAC_CONDENSED": "bAla(3-Bn(3,4-diOMe))", + "IUPAC": "3-amino-2-((3,4-dimethoxyphenyl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Tyr", - "MOL_WT": 221.25599999999997, - "LOGP": 1.2058000000000002, - "TPSA": 72.55, - "POPULARITY": 6.5, + "MOL_WT": 239.27099999999996, + "LOGP": 0.9057999999999997, + "TPSA": 81.78, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OCC=C)cc1))C(=O)O", - "INCHIKEY": "PHUOJEKTSKQBNT-NSHDSACASA-N" + "SMILES": "NCC(Cc1(ccc(OC)c(OC)c1))C(=O)O", + "INCHIKEY": "ILYZSLDASQJSIG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Cys_Npys", - "FULL_NAME": "S-((3-nitropyridin-2-yl)thio)-L-cysteine", - "IUPAC_CONDENSED": "Cys(Npys)", - "IUPAC": "(2R)-2-amino-3-(((3-nitropyridin-2-yl)sulfanyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Bn_b_bdiMe", + "FULL_NAME": "3-Amino-2,2-dimethyl-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3-Bn,b,b-diMe)", + "IUPAC": "3-amino-2,2-dimethyl-4-phenylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 275.31100000000004, - "LOGP": 1.142, - "TPSA": 119.35000000000001, - "POPULARITY": 5, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 207.27299999999994, + "LOGP": 1.6672, + "TPSA": 63.32000000000001, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSSc1(ncccc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "SOGTULYCPNFAGT-YFKPBYRVSA-N" + "SMILES": "NC(Cc1(ccccc1))C(C)(C)C(=O)O", + "INCHIKEY": "NVSCZVOARLUPNZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_4F", - "FULL_NAME": "3-amino-3-(4-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(4-F))", - "IUPAC": "3-amino-3-(4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Bu", + "FULL_NAME": "3-aminoheptanoic acid", + "IUPAC_CONDENSED": "bAla(3-Bu)", + "IUPAC": "3-aminoheptanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 183.18199999999996, - "LOGP": 1.3002000000000002, + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.9785999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 10.3, + "POPULARITY": 14.4, "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccc(F)cc1))CC(=O)O", - "INCHIKEY": "CPGFMWPQXUXQRX-UHFFFAOYSA-N" + "SMILES": "NC(CCCC)CC(=O)O", + "INCHIKEY": "FUENJGFCFZKXBX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Asp-NH2", - "FULL_NAME": "(R)-3,4-diamino-4-oxobutanoic acid", - "IUPAC_CONDENSED": "D-Asp-NH2", - "IUPAC": "(3R)-3-amino-3-carbamoylpropanoic acid", + "PQ_SYMBOL": "bAla_3CF3", + "FULL_NAME": "3-Amino-4,4,4-trifluorobutyric acid", + "IUPAC_CONDENSED": "bAla(3-CF3)", + "IUPAC": "3-amino-4,4,4-trifluorobutanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 132.119, - "LOGP": -1.7263000000000002, - "TPSA": 106.41000000000001, - "POPULARITY": 12.4, + "MOL_WT": 157.091, + "LOGP": 0.3507, + "TPSA": 63.32000000000001, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(=O)N)CC(=O)O", - "INCHIKEY": "PMLJIHNCYNOQEQ-UWTATZPHSA-N" + "SMILES": "NC(C(F)(F)F)CC(=O)O", + "INCHIKEY": "XRXQOEWWPPJVII-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-imidazolidine-2-CO2H", - "FULL_NAME": "D-imidazolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-imidazolidine-2-CO2H", - "IUPAC": "imidazolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3Et", + "FULL_NAME": "3-Aminopentanoic acid", + "IUPAC_CONDENSED": "bAla(3-Et)", + "IUPAC": "3-aminopentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 116.11999999999999, - "LOGP": -1.4100999999999997, - "TPSA": 61.36, - "POPULARITY": 4.3, - "PROTECTED": "FALSE", - "SMILES": "N1C(NCC1)C(=O)O", - "INCHIKEY": "DKXKVWKTEATBQK-UHFFFAOYSA-N" + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 15.8, + "PROTECTED": "TRUE", + "SMILES": "NC(CC)CC(=O)O", + "INCHIKEY": "QFRURJKLPJVRQY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Phe_4Oallyl", - "FULL_NAME": "(R)-3-(4-(allyloxy)phenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "D-Tyr(allyl)", - "IUPAC": "(2R)-2-amino-3-(4-((prop-2-en-1-yl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3EtPh", + "FULL_NAME": "3-Amino-5-phenylpentanoic acid", + "IUPAC_CONDENSED": "bAla(3-EtPh)", + "IUPAC": "3-amino-5-phenylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 221.25599999999997, - "LOGP": 1.2058000000000002, - "TPSA": 72.55, - "POPULARITY": 5, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.4211999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OCC=C)cc1))C(=O)O", - "INCHIKEY": "PHUOJEKTSKQBNT-LLVKDONJSA-N" + "SMILES": "NC(CCc1(ccccc1))CC(=O)O", + "INCHIKEY": "CJJYCYZKUNRKFP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "MeO-bAla", - "FULL_NAME": "3-(methoxyamino)propanoic acid", - "IUPAC_CONDENSED": "MeO-bAla", - "IUPAC": "3-(methoxyamino)propanoic acid", + "PQ_SYMBOL": "bAla_3Me", + "FULL_NAME": "Beta-Aminobutyric Acid", + "IUPAC_CONDENSED": "bAla(3-Me)", + "IUPAC": "3-aminobutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Gly", - "MOL_WT": 119.11999999999999, - "LOGP": -0.3879000000000004, - "TPSA": 58.56, - "POPULARITY": 11.5, + "ANALOG": "Ala", + "MOL_WT": 103.12099999999998, + "LOGP": -0.19170000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 15.9, "PROTECTED": "TRUE", - "SMILES": "N(OC)CCC(=O)O", - "INCHIKEY": "VKDCHAMVLXCQRF-UHFFFAOYSA-N" + "SMILES": "NC(C)CC(=O)O", + "INCHIKEY": "OQEBBZSWEGYTPG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_4CF3", - "FULL_NAME": "(S)-3-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(4-CF3))", - "IUPAC": "(3S)-3-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3Me_3Ph", + "FULL_NAME": "3-Amino-3-phenylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3-Me,3-Ph)", + "IUPAC": "3-amino-3-phenylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999992, - "LOGP": 2.0499, + "ANALOG": "X", + "MOL_WT": 179.21899999999994, + "LOGP": 1.3352000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 5.3, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "RCVBUWYXFGWFHR-VIFPVBQESA-N" + "SMILES": "NC(C)(c1(ccccc1))CC(=O)O", + "INCHIKEY": "JUBVPJBQVAGHHH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_3Br", - "FULL_NAME": "3-amino-3-(3-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(3-Br))", - "IUPAC": "3-amino-3-(3-bromophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_24diF", + "FULL_NAME": "3-Amino-3-(2,4-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(2,4-diF))", + "IUPAC": "3-amino-3-(2,4-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 244.08799999999997, - "LOGP": 1.9236000000000002, + "MOL_WT": 201.17199999999997, + "LOGP": 1.4393000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "NC(c1(cccc(Br)c1))CC(=O)O", - "INCHIKEY": "RLYAXKJHJUXZOT-UHFFFAOYSA-N" + "SMILES": "NC(c1(ccc(F)cc1F))CC(=O)O", + "INCHIKEY": "RXNSEGYWKJUNMR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_3Cl", - "FULL_NAME": "3-amino-3-(3-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(3-Cl))", - "IUPAC": "3-amino-3-(3-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_24diMe", + "FULL_NAME": "3-Amino-3-(2,4-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(2,4-diMe))", + "IUPAC": "3-amino-3-(2,4-dimethylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 199.63699999999997, - "LOGP": 1.8145000000000002, + "MOL_WT": 193.24599999999995, + "LOGP": 1.77794, "TPSA": 63.32000000000001, - "POPULARITY": 9.1, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "NC(c1(cccc(Cl)c1))CC(=O)O", - "INCHIKEY": "LIDRHPCWOYOBIZ-UHFFFAOYSA-N" + "SMILES": "NC(c1(ccc(C)cc1C))CC(=O)O", + "INCHIKEY": "LRMMWNSBHJFPEE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Bn", - "FULL_NAME": "3-amino-4-phenylbutanoic acid", - "IUPAC_CONDENSED": "bAla(3-Bn)", - "IUPAC": "3-amino-4-phenylbutanoic acid", + "PQ_SYMBOL": "bAla_3Ph_2Br", + "FULL_NAME": "3-amino-3-(2-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(2-Br))", + "IUPAC": "3-amino-3-(2-bromophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999994, - "LOGP": 1.0311000000000001, + "ANALOG": "X", + "MOL_WT": 244.08799999999997, + "LOGP": 1.9236, "TPSA": 63.32000000000001, - "POPULARITY": 14.6, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "NC(Cc1(ccccc1))CC(=O)O", - "INCHIKEY": "OFVBLKINTLPEGH-UHFFFAOYSA-N" + "SMILES": "NC(c1(ccccc1Br))CC(=O)O", + "INCHIKEY": "OETRFEPZCAGEMK-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "bAla_3Ph_2Cl", + "FULL_NAME": "3-amino-3-(2-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(2-Cl))", + "IUPAC": "3-amino-3-(2-chlorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 199.63699999999994, + "LOGP": 1.8145000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 8.0, + "PROTECTED": "TRUE", + "SMILES": "NC(c1(ccccc1Cl))CC(=O)O", + "INCHIKEY": "NXXFYRJVRISCCP-UHFFFAOYSA-N" }, { "PQ_SYMBOL": "bAla_3Ph_2F", @@ -28160,1177 +63312,1225 @@ "INCHIKEY": "RSCLTSJQAQBNCE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_3F", - "FULL_NAME": "3-amino-3-(3-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(3-F))", - "IUPAC": "3-amino-3-(3-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_2Me", + "FULL_NAME": "3-amino-3-(o-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(2-Me))", + "IUPAC": "3-amino-3-(2-methylphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 183.18199999999996, - "LOGP": 1.3002000000000002, + "MOL_WT": 179.21899999999997, + "LOGP": 1.4695200000000002, "TPSA": 63.32000000000001, - "POPULARITY": 9, + "POPULARITY": 10.5, "PROTECTED": "TRUE", - "SMILES": "NC(c1(cccc(F)c1))CC(=O)O", - "INCHIKEY": "GZNJUJNKZBHINS-UHFFFAOYSA-N" + "SMILES": "NC(c1(ccccc1C))CC(=O)O", + "INCHIKEY": "GORGZFRGYDIRJA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_2Cl", - "FULL_NAME": "3-amino-3-(2-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(2-Cl))", - "IUPAC": "3-amino-3-(2-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_2NO2", + "FULL_NAME": "3-amino-3-(2-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(2-NO2))", + "IUPAC": "3-amino-3-(2-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 199.63699999999994, - "LOGP": 1.8145000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 8, + "MOL_WT": 210.18899999999996, + "LOGP": 1.0693000000000001, + "TPSA": 106.46, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccccc1Cl))CC(=O)O", - "INCHIKEY": "NXXFYRJVRISCCP-UHFFFAOYSA-N" + "SMILES": "NC(c1(ccccc1[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "XXBOYULKNZTOMN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Phe_3I", - "FULL_NAME": "(R)-2-amino-3-(3-iodophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(3-I)", - "IUPAC": "(2R)-2-amino-3-(3-iodophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_34diMe", + "FULL_NAME": "3-amino-3-(3,4-dimethylphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(3,4-diMe))", + "IUPAC": "3-amino-3-(3,4-dimethylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 291.088, - "LOGP": 1.2456000000000003, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 193.24599999999998, + "LOGP": 1.77794, "TPSA": 63.32000000000001, - "POPULARITY": 7.4, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(I)c1))C(=O)O", - "INCHIKEY": "BABTYIKKTLTNRX-MRVPVSSYSA-N" + "SMILES": "NC(c1(ccc(C)c(C)c1))CC(=O)O", + "INCHIKEY": "OMZFHHOURLYJMF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_3CN", - "FULL_NAME": "(R)-3-amino-3-(3-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3-CN))", - "IUPAC": "(3R)-3-amino-3-(3-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_35diCl", + "FULL_NAME": "3-amino-3-(3,5-dichlorophenyl)propanoic Acid", + "IUPAC_CONDENSED": "bAla(3-Ph(3,5-diCl))", + "IUPAC": "3-amino-3-(3,5-dichlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 190.20199999999997, - "LOGP": 1.03278, - "TPSA": 87.11, + "ANALOG": "X", + "MOL_WT": 234.082, + "LOGP": 2.4679, + "TPSA": 63.32000000000001, "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(C#N)c1))CC(=O)O", - "INCHIKEY": "RRUDIPCLABXNDE-SECBINFHSA-N" + "SMILES": "NC(c1(cc(Cl)cc(Cl)c1))CC(=O)O", + "INCHIKEY": "MQEZPQHIAIRXQC-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Abu_vinyl", - "FULL_NAME": "(S)-2-aminohex-5-enoic acid", - "IUPAC_CONDENSED": "Abu(vinyl)", - "IUPAC": "(2S)-2-aminohex-5-enoic acid", + "PQ_SYMBOL": "bAla_3Ph_3Br", + "FULL_NAME": "3-amino-3-(3-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(3-Br))", + "IUPAC": "3-amino-3-(3-bromophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 129.159, - "LOGP": 0.3645, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 244.08799999999997, + "LOGP": 1.9236000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 12.2, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC=C)C(=O)O", - "INCHIKEY": "NPSWHDAHNWWMEG-YFKPBYRVSA-N" + "SMILES": "NC(c1(cccc(Br)c1))CC(=O)O", + "INCHIKEY": "RLYAXKJHJUXZOT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Tyr_SO3nP", - "FULL_NAME": "(2S)-2-amino-3-[4-(2,2-dimethylpropoxysulfonyloxy)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Tyr(SO3nP)", - "IUPAC": "(2S)-2-amino-3-(4-((2,2-dimethylpropyl)oxysulfonyloxy)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_3CF3", + "FULL_NAME": "3-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(3-CF3))", + "IUPAC": "3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 331.39, - "LOGP": 1.3272999999999997, - "TPSA": 115.92, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 233.18899999999994, + "LOGP": 2.1799, + "TPSA": 63.32000000000001, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OS(=O)(=O)OCC(C)(C)C)cc1))C(=O)O", - "INCHIKEY": "JEHCBXZLLVIZPO-LBPRGKRZSA-N" + "SMILES": "NC(c1(cccc(c1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "WZXBASRNQXYUIP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Spyrid4ylmethyl", - "FULL_NAME": "(S)-3-amino-4-(pyridin-4-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-pyrid-4-ylmethyl)", - "IUPAC": "(3S)-3-amino-4-(pyridin-4-yl)butanoic acid", + "PQ_SYMBOL": "bAla_3Ph_3Cl", + "FULL_NAME": "3-amino-3-(3-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(3-Cl))", + "IUPAC": "3-amino-3-(3-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 180.20699999999997, - "LOGP": 0.4261000000000001, - "TPSA": 76.21, - "POPULARITY": 3.6, + "ANALOG": "X", + "MOL_WT": 199.63699999999997, + "LOGP": 1.8145000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccncc1))CC(=O)O", - "INCHIKEY": "HPMMXBBRJNNDBV-QMMMGPOBSA-N" + "SMILES": "NC(c1(cccc(Cl)c1))CC(=O)O", + "INCHIKEY": "LIDRHPCWOYOBIZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Asp-NH2", - "FULL_NAME": "(S)-3,4-diamino-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Asp-NH2", - "IUPAC": "(3S)-3-amino-3-carbamoylpropanoic acid", + "PQ_SYMBOL": "bAla_3Ph_3F", + "FULL_NAME": "3-amino-3-(3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(3-F))", + "IUPAC": "3-amino-3-(3-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 132.119, - "LOGP": -1.7263000000000002, - "TPSA": 106.41000000000001, - "POPULARITY": 14.4, + "MOL_WT": 183.18199999999996, + "LOGP": 1.3002000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)N)CC(=O)O", - "INCHIKEY": "PMLJIHNCYNOQEQ-REOHCLBHSA-N" + "SMILES": "NC(c1(cccc(F)c1))CC(=O)O", + "INCHIKEY": "GZNJUJNKZBHINS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "aBnGaba_3SOH", - "FULL_NAME": "(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoic acid", - "IUPAC_CONDENSED": "aBnGaba(3S-OH)", - "IUPAC": "(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoic acid", + "PQ_SYMBOL": "bAla_3Ph_3Me", + "FULL_NAME": "3-amino-3-(m-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(3-Me))", + "IUPAC": "3-amino-3-(3-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Phe", - "MOL_WT": 209.24499999999995, - "LOGP": 0.3920000000000001, - "TPSA": 83.55, - "POPULARITY": 8.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.4695200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1))[C@@H](O)CC(=O)O", - "INCHIKEY": "JAJQQUQHMLWDFB-UWVGGRQHSA-N" + "SMILES": "NC(c1(cccc(C)c1))CC(=O)O", + "INCHIKEY": "HMLYKNGYKKJNLC-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "imidazolidine-2-CO2H", - "FULL_NAME": "L-imidazolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "imidazolidine-2-CO2H", - "IUPAC": "imidazolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3Ph_3OH_4OMe", + "FULL_NAME": "3-Amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(3-OH,4-OMe))", + "IUPAC": "3-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 116.11999999999999, - "LOGP": -1.4100999999999997, - "TPSA": 61.36, - "POPULARITY": 6.8, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 211.21699999999998, + "LOGP": 0.8753, + "TPSA": 92.78000000000002, + "POPULARITY": 9.9, "PROTECTED": "TRUE", - "SMILES": "N1C(NCC1)C(=O)O", - "INCHIKEY": "DKXKVWKTEATBQK-UHFFFAOYSA-N" + "SMILES": "NC(c1(ccc(OC)c(O)c1))CC(=O)O", + "INCHIKEY": "MVPHRWQFARWHIX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-aMePro", - "FULL_NAME": "(R)-2-methylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-aMePro", - "IUPAC": "(2R)-2-methylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3Ph_3OMe", + "FULL_NAME": "3-amino-3-(3-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(3-OMe))", + "IUPAC": "3-amino-3-(3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.2131, - "TPSA": 49.33, - "POPULARITY": 12.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 195.21799999999996, + "LOGP": 1.1697, + "TPSA": 72.55, + "POPULARITY": 11.6, "PROTECTED": "TRUE", - "SMILES": "N1[C@](C)(CCC1)C(=O)O", - "INCHIKEY": "LWHHAVWYGIBIEU-ZCFIWIBFSA-N" + "SMILES": "NC(c1(cccc(OC)c1))CC(=O)O", + "INCHIKEY": "FGMPGCPZEOXEES-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-D-Phe_4Cl", - "FULL_NAME": "(R)-3-(4-chlorophenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-D-Phe(4-Cl)", - "IUPAC": "(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_4Br", + "FULL_NAME": "3-amino-3-(4-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(4-Br))", + "IUPAC": "3-amino-3-(4-bromophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.5551, - "TPSA": 49.33, - "POPULARITY": 7.6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 244.08799999999997, + "LOGP": 1.9236, + "TPSA": 63.32000000000001, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(ccc(Cl)cc1))C(=O)O", - "INCHIKEY": "PVXYVWVFWHBBMH-SECBINFHSA-N" + "SMILES": "NC(c1(ccc(Br)cc1))CC(=O)O", + "INCHIKEY": "RBOUYDUXPMAYMJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "2R-amino-cyclohexane-1R-CO2H", - "FULL_NAME": "(1R,2R)-2-aminocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "2R-amino-cyclohexane-1R-CO2H", - "IUPAC": "(1R,2R)-2-aminocyclohexanecarboxylic acid", + "PQ_SYMBOL": "bAla_3Ph_4CF3", + "FULL_NAME": "3-Amino-3-(4-Trifluoromethylphenyl)-Propionic Acid", + "IUPAC_CONDENSED": "bAla(3-Ph(4-CF3))", + "IUPAC": "3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Leu", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, + "ANALOG": "X", + "MOL_WT": 233.18899999999994, + "LOGP": 2.1799, "TPSA": 63.32000000000001, - "POPULARITY": 9.4, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1[C@@H](CCCC1)C(=O)O", - "INCHIKEY": "USQHEVWOPJDAAX-PHDIDXHHSA-N" + "SMILES": "NC(c1(ccc(cc1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "ABDRZHVLIRZFQO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-aMePhe_4F", - "FULL_NAME": "(R)-2-amino-3-(4-fluorophenyl)-2-methylpropanoic acid", - "IUPAC_CONDENSED": "D-aMePhe(4-F)", - "IUPAC": "(2R)-2-amino-2-((4-fluorophenyl)methyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_4F", + "FULL_NAME": "3-amino-3-(4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(4-F))", + "IUPAC": "3-amino-3-(4-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.209, - "LOGP": 1.1702, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 183.18199999999996, + "LOGP": 1.3002000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 7.8, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(Cc1(ccc(F)cc1))C(=O)O", - "INCHIKEY": "BBRMBENCQBOTHY-SNVBAGLBSA-N" + "SMILES": "NC(c1(ccc(F)cc1))CC(=O)O", + "INCHIKEY": "CPGFMWPQXUXQRX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_4OH", - "FULL_NAME": "(R)-3-amino-4-(4-hydroxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(4-OH))", - "IUPAC": "(3R)-3-amino-4-(4-hydroxyphenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3Ph_4OCF3", + "FULL_NAME": "3-Amino-3-(4-(trifluoromethoxy)phenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(4-OCF3))", + "IUPAC": "3-amino-3-(4-((trifluoromethyl)oxy)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Tyr", - "MOL_WT": 195.21799999999996, - "LOGP": 0.7367000000000001, - "TPSA": 83.55, - "POPULARITY": 12.3, + "ANALOG": "X", + "MOL_WT": 249.18799999999996, + "LOGP": 2.0597, + "TPSA": 72.55, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(O)cc1))CC(=O)O", - "INCHIKEY": "VUNPIAMEJXBAFP-MRVPVSSYSA-N" + "SMILES": "NC(c1(ccc(OC(F)(F)F)cc1))CC(=O)O", + "INCHIKEY": "CMNPXOOSNAGXEE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Ala_13benzodioxol5yl", - "FULL_NAME": "(R)-2-amino-3-(benzo[d][1,3]dioxol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "D-Ala(1,3-benzodioxol-5-yl)", - "IUPAC": "(2R)-2-amino-3-(7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_4OMe", + "FULL_NAME": "3-Amino-3-(4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(4-OMe))", + "IUPAC": "3-amino-3-(4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.20099999999996, - "LOGP": 0.36969999999999986, - "TPSA": 81.78, - "POPULARITY": 4.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 195.21799999999996, + "LOGP": 1.1697, + "TPSA": 72.55, + "POPULARITY": 11.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(ccc1(OCOc1c2)))C(=O)O", - "INCHIKEY": "XHBLRJRZRFZSGW-SSDOTTSWSA-N" + "SMILES": "NC(c1(ccc(OC)cc1))CC(=O)O", + "INCHIKEY": "NYTANCDDCQVQHG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_pyrid3yl", - "FULL_NAME": "(S)-2-amino-3-(4-(pyridin-3-yl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(pyrid-3-yl)", - "IUPAC": "(2S)-2-amino-3-(4-(pyridin-3-yl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_4Ph", + "FULL_NAME": "3-([1,1'-biphenyl]-4-yl)-3-aminopropanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(4-Ph))", + "IUPAC": "3-amino-3-(4-phenylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 242.278, - "LOGP": 1.703, - "TPSA": 76.21, - "POPULARITY": 6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 241.29, + "LOGP": 2.828100000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccnc2)))C(=O)O", - "INCHIKEY": "HWAKOCNTLFYOFR-ZDUSSCGKSA-N" + "SMILES": "NC(c1(ccc(cc1)c2(ccccc2)))CC(=O)O", + "INCHIKEY": "BJZGTTDEOZUSRH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_25diCl", - "FULL_NAME": "(S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,5-diCl)", - "IUPAC": "(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Ph_4iPr", + "FULL_NAME": "beta-Amino-4-(1-methylethyl)benzenepropanoic acid", + "IUPAC_CONDENSED": "bAla(3-Ph(4-iPr))", + "IUPAC": "3-amino-3-(4-(propan-2-yl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 234.082, - "LOGP": 1.9478, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 207.27299999999994, + "LOGP": 2.2845, "TPSA": 63.32000000000001, - "POPULARITY": 4.9, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1Cl))C(=O)O", - "INCHIKEY": "SDKIMTATYJGPBJ-QMMMGPOBSA-N" + "SMILES": "NC(c1(ccc(cc1)C(C)C))CC(=O)O", + "INCHIKEY": "XRDCVKSGZNDEDT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "aCbz4-NH2Gaba", - "FULL_NAME": "(S)-4-amino-5-((4-aminobenzyl)oxy)-5-oxopentanoic acid", - "IUPAC_CONDENSED": "aCbz(4-NH2)Gaba", - "IUPAC": "(4S)-4-amino-4-((((4-aminophenyl)methyl)oxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "bAla_3R1methoxyethyl_R", + "FULL_NAME": "(3R,4R)-3-amino-4-methoxypentanoic acid", + "IUPAC_CONDENSED": "bAla(3R-1-methoxyethyl(R))", + "IUPAC": "(3R,4R)-3-amino-4-methoxypentanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 252.26999999999995, - "LOGP": 0.5040999999999991, - "TPSA": 115.64, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "Thr", + "MOL_WT": 147.174, + "LOGP": -0.17670000000000036, + "TPSA": 72.55, + "POPULARITY": 9.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OCc1(ccc(N)cc1))CCC(=O)O", - "INCHIKEY": "JFYMDVPMPMTFKA-JTQLQIEISA-N" + "SMILES": "N[C@@H]([C@H](OC)C)CC(=O)O", + "INCHIKEY": "WBTMFTFFBNAWMS-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "bAla_3RMe_PhEt", - "FULL_NAME": "(R,E)-3-amino-6-phenylhex-5-enoic acid", - "IUPAC_CONDENSED": "bAla(3R-Me,PhEt)", - "IUPAC": "(3R,5E)-3-amino-6-phenylhex-5-enoic acid", + "PQ_SYMBOL": "bAla_3RBn", + "FULL_NAME": "(R)-3-amino-4-phenylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn)", + "IUPAC": "(3R)-3-amino-4-phenylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 205.25699999999998, - "LOGP": 1.8919, + "ANALOG": "Phe", + "MOL_WT": 179.21899999999994, + "LOGP": 1.0311000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 3.6, + "POPULARITY": 15.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C/C=C/c1ccccc1)CC(=O)O", - "INCHIKEY": "BYMYELCZQGMMKN-TZOMUSMUSA-N" + "SMILES": "N[C@H](Cc1(ccccc1))CC(=O)O", + "INCHIKEY": "OFVBLKINTLPEGH-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Lys_propionyl", - "FULL_NAME": "N6-propionyl-L-lysine", - "IUPAC_CONDENSED": "Lys(propionyl)", - "IUPAC": "(2S)-2-amino-6-ethylcarbonylaminohexanoic acid", + "PQ_SYMBOL": "bAla_3RBn_23_45_6pentaF", + "FULL_NAME": "(R)-3-amino-4-(perfluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2,3,4,5,6-pentaF))", + "IUPAC": "(3R)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 202.254, - "LOGP": 0.09479999999999905, - "TPSA": 92.42, - "POPULARITY": 19.1, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 269.1689999999999, + "LOGP": 1.7266000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 4.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)CC)C(=O)O", - "INCHIKEY": "PCANIHQHQYUJPY-ZETCQYMHSA-N" + "SMILES": "N[C@H](Cc1(c(F)c(F)c(F)c(F)c1F))CC(=O)O", + "INCHIKEY": "IBSVXBXKRWGCRU-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "D-Cys_NH2", - "FULL_NAME": "S-amino-D-cysteine", - "IUPAC_CONDENSED": "D-Cys(NH2)", - "IUPAC": "(2S)-2-amino-3-(aminosulfanyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_24_5triF", + "FULL_NAME": "(R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2,4,5-triF))", + "IUPAC": "(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 136.17600000000002, - "LOGP": -0.9947999999999999, - "TPSA": 89.34, - "POPULARITY": 6.7, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 233.18899999999996, + "LOGP": 1.4484000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 11.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CSN)C(=O)O", - "INCHIKEY": "BIZJDMCTNSRKLZ-UWTATZPHSA-N" + "SMILES": "N[C@H](Cc1(cc(F)c(F)cc1F))CC(=O)O", + "INCHIKEY": "KEFQQJVYCWLKPL-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "Asp-Oallyl", - "FULL_NAME": "(S)-4-(allyloxy)-3-amino-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Asp-Oallyl", - "IUPAC": "(3S)-3-amino-3-(((prop-2-en-1-yl)oxy)carbonyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_24diCl", + "FULL_NAME": "(R)-3-amino-4-(2,4-dichlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2,4-diCl))", + "IUPAC": "(3R)-3-amino-4-(2,4-dichlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 173.16799999999998, - "LOGP": -0.4824000000000002, - "TPSA": 89.62000000000002, - "POPULARITY": 4.9, + "ANALOG": "Phe", + "MOL_WT": 248.10899999999998, + "LOGP": 2.3379000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OCC=C)CC(=O)O", - "INCHIKEY": "KHIQYWBMJLMXHH-YFKPBYRVSA-N" + "SMILES": "N[C@H](Cc1(ccc(Cl)cc1Cl))CC(=O)O", + "INCHIKEY": "TYJLKWUTGBOOBY-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-Nle_Pr", - "FULL_NAME": "(R)-2-aminononanoic acid", - "IUPAC_CONDENSED": "D-Nle(Pr)", - "IUPAC": "(2R)-2-aminononanoic acid", + "PQ_SYMBOL": "bAla_3RBn_2Br", + "FULL_NAME": "(3R)-3-amino-4-(2-bromophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2-Br))", + "IUPAC": "(3R)-3-amino-4-(2-bromophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 173.256, - "LOGP": 1.7588, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.7936000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 11.1, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCCCC)C(=O)O", - "INCHIKEY": "JVPFOKXICYJJSC-MRVPVSSYSA-N" + "SMILES": "N[C@H](Cc1(ccccc1Br))CC(=O)O", + "INCHIKEY": "GKIOKKDLKBJXIS-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-Nle_but3enyl", - "FULL_NAME": "(R)-2-aminodec-9-enoic acid", - "IUPAC_CONDENSED": "D-Nle(but-3-enyl)", - "IUPAC": "(2R)-2-aminodec-9-enoic acid", + "PQ_SYMBOL": "bAla_3RBn_2CF3", + "FULL_NAME": "(R)-3-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2-CF3))", + "IUPAC": "(3R)-3-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 185.267, - "LOGP": 1.9248999999999998, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 247.21599999999992, + "LOGP": 2.0499, "TPSA": 63.32000000000001, - "POPULARITY": 6.2, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCCCC=C)C(=O)O", - "INCHIKEY": "XDHWDJVNBSJHRY-SECBINFHSA-N" + "SMILES": "N[C@H](Cc1(ccccc1C(F)(F)F))CC(=O)O", + "INCHIKEY": "VPYQIUMVXMMGSD-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "NMe-D-Phe_4F", - "FULL_NAME": "(R)-3-(4-fluorophenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-D-Phe(4-F)", - "IUPAC": "(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_2CN", + "FULL_NAME": "(R)-3-amino-4-(2-cyanophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2-CN))", + "IUPAC": "(3R)-3-amino-4-(2-(nitrilomethyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 197.209, - "LOGP": 1.0407999999999997, - "TPSA": 49.33, - "POPULARITY": 8.3, + "MOL_WT": 204.22899999999996, + "LOGP": 0.9027800000000001, + "TPSA": 87.11, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(ccc(F)cc1))C(=O)O", - "INCHIKEY": "RQAMVTQIJKZDAC-SECBINFHSA-N" + "SMILES": "N[C@H](Cc1(ccccc1C#N))CC(=O)O", + "INCHIKEY": "VAIQDFORVKLNPH-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "Deg_g_gdiEt", - "FULL_NAME": "2-amino-2-butylhexanoic acid", - "IUPAC_CONDENSED": "Deg(g,g-diEt)", - "IUPAC": "2-amino-2-butylhexanoic acid", + "PQ_SYMBOL": "bAla_3RBn_2Cl", + "FULL_NAME": "(R)-3-amino-4-(2-chlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2-Cl))", + "IUPAC": "(3R)-3-amino-4-(2-chlorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 187.28300000000002, - "LOGP": 2.1489, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 213.66399999999993, + "LOGP": 1.6845, "TPSA": 63.32000000000001, - "POPULARITY": 11.1, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "NC(CCCC)(CCCC)C(=O)O", - "INCHIKEY": "CAITYLFVJGDODP-UHFFFAOYSA-N" + "SMILES": "N[C@H](Cc1(ccccc1Cl))CC(=O)O", + "INCHIKEY": "URIOIHMVAXZFMB-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Arg-Gly", - "FULL_NAME": "L-arginylglycine", - "IUPAC_CONDENSED": "Arg-Gly", - "IUPAC": "2-((1S)-1-amino-4-(((amino)(imino)methyl)amino)butylcarbonylamino)acetic acid", + "PQ_SYMBOL": "bAla_3RBn_2F", + "FULL_NAME": "(R)-3-amino-4-(2-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2-F))", + "IUPAC": "(3R)-3-amino-4-(2-fluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 231.256, - "LOGP": -2.222229999999998, - "TPSA": 154.32, - "POPULARITY": 12.7, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.1702000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 12.3, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)CCCNC(=N)N)CC(=O)O", - "INCHIKEY": "XUUXCWCKKCZEAW-YFKPBYRVSA-N" + "SMILES": "N[C@H](Cc1(ccccc1F))CC(=O)O", + "INCHIKEY": "CTZJKXPNBFSWAK-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_2Cl", - "FULL_NAME": "(S)-3-amino-3-(2-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2-Cl))", - "IUPAC": "(3S)-3-amino-3-(2-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_2Me", + "FULL_NAME": "(R)-3-amino-4-(o-tolyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2-Me))", + "IUPAC": "(3R)-3-amino-4-(2-methylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 199.63699999999994, - "LOGP": 1.8145000000000002, + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.33952, "TPSA": 63.32000000000001, - "POPULARITY": 8.1, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1Cl))CC(=O)O", - "INCHIKEY": "NXXFYRJVRISCCP-QMMMGPOBSA-N" + "SMILES": "N[C@H](Cc1(ccccc1C))CC(=O)O", + "INCHIKEY": "PBGLTHUKEHCADU-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "D-Ala_thien2yl_5Br", - "FULL_NAME": "(R)-2-amino-3-(5-bromothiophen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "D-Ala(thien-2-yl(5-Br))", - "IUPAC": "(2R)-2-amino-3-(5-bromothiophen-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_2OMe", + "FULL_NAME": "(3R)-3-amino-4-(2-methoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(2-OMe))", + "IUPAC": "(3R)-3-amino-4-(2-methoxyphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999995, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(ccccc1OC))CC(=O)O", + "INCHIKEY": "VCMUHLQFCYAAOY-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "bAla_3RBn_34diCl", + "FULL_NAME": "(R)-3-amino-4-(3,4-dichlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3,4-diCl))", + "IUPAC": "(3R)-3-amino-4-(3,4-dichlorophenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 250.11699999999996, - "LOGP": 1.465, + "MOL_WT": 248.10899999999998, + "LOGP": 2.3379000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 5, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(Br)s1))C(=O)O", - "INCHIKEY": "LKORPMMOJAJYLC-RXMQYKEDSA-N" + "SMILES": "N[C@H](Cc1(ccc(Cl)c(Cl)c1))CC(=O)O", + "INCHIKEY": "MVUQWYZNNRALPX-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "bAla_3naphth2yl", - "FULL_NAME": "3-amino-3-(naphthalen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-naphth-2-yl)", - "IUPAC": "3-amino-3-(naphthalen-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_34diF", + "FULL_NAME": "(R)-3-amino-4-(3,4-difluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3,4-diF))", + "IUPAC": "(3R)-3-amino-4-(3,4-difluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 215.25199999999995, - "LOGP": 2.3143000000000002, + "ANALOG": "Phe", + "MOL_WT": 215.19899999999996, + "LOGP": 1.3093000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "POPULARITY": 11.2, "PROTECTED": "TRUE", - "SMILES": "NC(c2(ccc1(ccccc1c2)))CC(=O)O", - "INCHIKEY": "JASNXOXPNZWQRV-UHFFFAOYSA-N" + "SMILES": "N[C@H](Cc1(ccc(F)c(F)c1))CC(=O)O", + "INCHIKEY": "LYHJWUKHUZUWDC-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_3F", - "FULL_NAME": "(R)-3-amino-3-(3-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3-F))", - "IUPAC": "(3R)-3-amino-3-(3-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_35diF", + "FULL_NAME": "(R)-3-Amino-4-(3,5-difluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3,5-diF))", + "IUPAC": "(3R)-3-amino-4-(3,5-difluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 183.18199999999996, - "LOGP": 1.3002000000000002, + "ANALOG": "Phe", + "MOL_WT": 215.19899999999996, + "LOGP": 1.3093000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 10, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(F)c1))CC(=O)O", - "INCHIKEY": "GZNJUJNKZBHINS-MRVPVSSYSA-N" + "SMILES": "N[C@H](Cc1(cc(F)cc(F)c1))CC(=O)O", + "INCHIKEY": "JUZLHHFRXMTMCJ-SECBINFHSA-N" }, { - "PQ_SYMBOL": "bAc6c", - "FULL_NAME": "2-(1-aminocyclohexyl)acetic acid", - "IUPAC_CONDENSED": "bAc6c", - "IUPAC": "2-(1-aminocyclohexyl)acetic acid", + "PQ_SYMBOL": "bAla_3RBn_3Br", + "FULL_NAME": "(R)-3-Amino-4-(3-bromophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3-Br))", + "IUPAC": "(3R)-3-amino-4-(3-bromophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 157.21300000000002, - "LOGP": 1.1227, + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.7936, "TPSA": 63.32000000000001, - "POPULARITY": 10.8, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "NC1(CCCCC1)CC(=O)O", - "INCHIKEY": "JTBWDIQPPZCDHV-UHFFFAOYSA-N" + "SMILES": "N[C@H](Cc1(cccc(Br)c1))CC(=O)O", + "INCHIKEY": "RAIGQDRULUGHDH-SECBINFHSA-N" }, { - "PQ_SYMBOL": "5-azaspiro24heptane-6-CO2H", - "FULL_NAME": "(S)-5-azaspiro[2.4]heptane-6-carboxylic acid", - "IUPAC_CONDENSED": "5-azaspiro[2.4]heptane-6-CO2H", - "IUPAC": "(6S)-5-azaspiro[2.4]heptane-6-carboxylic acid", + "PQ_SYMBOL": "bAla_3RBn_3CF3", + "FULL_NAME": "(R)-3-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3-CF3))", + "IUPAC": "(3R)-3-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 141.17000000000002, - "LOGP": 0.2131, - "TPSA": 49.33, - "POPULARITY": 8.1, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 247.21599999999992, + "LOGP": 2.0499, + "TPSA": 63.32000000000001, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](CC1(CC1)C2)C(=O)O", - "INCHIKEY": "HWOAMAASOUOLEG-YFKPBYRVSA-N" + "SMILES": "N[C@H](Cc1(cccc(c1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "UUVNRBNPVFBPTH-SECBINFHSA-N" }, { - "PQ_SYMBOL": "b2Ac3c", - "FULL_NAME": "1-(aminomethyl)cyclopropane-1-carboxylic acid", - "IUPAC_CONDENSED": "b2Ac3c", - "IUPAC": "1-(aminomethyl)cyclopropanecarboxylic acid", + "PQ_SYMBOL": "bAla_3RBn_3CN", + "FULL_NAME": "(R)-3-amino-4-(3-cyanophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3-CN))", + "IUPAC": "(3R)-3-amino-4-(3-(nitrilomethyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 115.13199999999998, - "LOGP": -0.19009999999999977, - "TPSA": 63.32000000000001, - "POPULARITY": 13.4, + "ANALOG": "Phe", + "MOL_WT": 204.22899999999996, + "LOGP": 0.9027800000000001, + "TPSA": 87.11, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "NCC1(CC1)C(=O)O", - "INCHIKEY": "MJQJJFZHAQFTDZ-UHFFFAOYSA-N" + "SMILES": "N[C@H](Cc1(cccc(C#N)c1))CC(=O)O", + "INCHIKEY": "CSBSIUBNUHRWDO-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "bAla_2Ph", - "FULL_NAME": "3-amino-2-phenylpropanoic acid", - "IUPAC_CONDENSED": "bAla(2-Ph)", - "IUPAC": "3-amino-2-phenylpropanoic acid", + "PQ_SYMBOL": "bAla_3RBn_3Cl", + "FULL_NAME": "(R)-3-amino-4-(3-chlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3-Cl))", + "IUPAC": "(3R)-3-amino-4-(3-chlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 165.19199999999995, - "LOGP": 0.8135000000000001, + "ANALOG": "Phe", + "MOL_WT": 213.66399999999996, + "LOGP": 1.6845, "TPSA": 63.32000000000001, - "POPULARITY": 15.9, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "NCC(c1(ccccc1))C(=O)O", - "INCHIKEY": "LRCYAJZPDFSJPQ-UHFFFAOYSA-N" + "SMILES": "N[C@H](Cc1(cccc(Cl)c1))CC(=O)O", + "INCHIKEY": "IWIJTZNQNXPKGN-SECBINFHSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_24_5triF", - "FULL_NAME": "(R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(2,4,5-triF))", - "IUPAC": "(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RBn_3F", + "FULL_NAME": "(R)-3-amino-4-(3-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3-F))", + "IUPAC": "(3R)-3-amino-4-(3-fluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 233.18899999999996, - "LOGP": 1.4484000000000001, + "MOL_WT": 197.20899999999997, + "LOGP": 1.1702000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 9.8, + "POPULARITY": 11.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(F)c(F)cc1F))CC(=O)O", - "INCHIKEY": "KEFQQJVYCWLKPL-ZCFIWIBFSA-N" + "SMILES": "N[C@H](Cc1(cccc(F)c1))CC(=O)O", + "INCHIKEY": "UVEHSQZQGJXLEV-SECBINFHSA-N" }, - { - "PQ_SYMBOL": "bAla_2OH", - "FULL_NAME": "3-amino-2-hydroxypropanoic acid", - "IUPAC_CONDENSED": "bAla(2-OH)", - "IUPAC": "3-amino-2-hydroxypropanoic acid", + { + "PQ_SYMBOL": "bAla_3RBn_3Me", + "FULL_NAME": "(R)-3-amino-4-(m-tolyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3-Me))", + "IUPAC": "(3R)-3-amino-4-(3-methylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 105.09299999999999, - "LOGP": -1.6093999999999997, - "TPSA": 83.55, - "POPULARITY": 15.6, + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.33952, + "TPSA": 63.32000000000001, + "POPULARITY": 13.1, "PROTECTED": "TRUE", - "SMILES": "NCC(O)C(=O)O", - "INCHIKEY": "BMYNFMYTOJXKLE-UHFFFAOYSA-N" + "SMILES": "N[C@H](Cc1(cccc(C)c1))CC(=O)O", + "INCHIKEY": "SMOOMZALOMCYEF-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "D-Tyr_3F", - "FULL_NAME": "(R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(3-F)", - "IUPAC": "(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_3OMe", + "FULL_NAME": "(3R)-3-amino-4-(3-methoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(3-OMe))", + "IUPAC": "(3R)-3-amino-4-(3-methoxyphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Tyr", - "MOL_WT": 199.18099999999995, - "LOGP": 0.48570000000000013, - "TPSA": 83.55, - "POPULARITY": 3.8, + "MOL_WT": 209.24499999999995, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(O)c(F)c1))C(=O)O", - "INCHIKEY": "VIIAUOZUUGXERI-SSDOTTSWSA-N" + "SMILES": "N[C@H](Cc1(cccc(OC)c1))CC(=O)O", + "INCHIKEY": "UIMAQFUSTFNVPJ-SECBINFHSA-N" }, { - "PQ_SYMBOL": "D-Phg_3OH", - "FULL_NAME": "(R)-2-amino-2-(3-hydroxyphenyl)acetic acid", - "IUPAC_CONDENSED": "D-Phg(3-OH)", - "IUPAC": "(2R)-2-amino-2-(3-hydroxyphenyl)acetic acid", + "PQ_SYMBOL": "bAla_3RBn_4Br", + "FULL_NAME": "(3R)-3-amino-4-(4-bromophenyl)butanoic Acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-Br))", + "IUPAC": "(3R)-3-amino-4-(4-bromophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 167.16399999999996, - "LOGP": 0.4766, - "TPSA": 83.55, - "POPULARITY": 8.4, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.7936, + "TPSA": 63.32000000000001, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(O)c1))C(=O)O", - "INCHIKEY": "DQLYTFPAEVJTFM-SSDOTTSWSA-N" + "SMILES": "N[C@H](Cc1(ccc(Br)cc1))CC(=O)O", + "INCHIKEY": "DAUFDZAPQZNOGC-SECBINFHSA-N" }, { - "PQ_SYMBOL": "D-Phg_3OMe", - "FULL_NAME": "(R)-2-amino-2-(3-methoxyphenyl)acetic acid", - "IUPAC_CONDENSED": "D-Phg(3-OMe)", - "IUPAC": "(2R)-2-amino-2-(3-methoxyphenyl)acetic acid", + "PQ_SYMBOL": "bAla_3RBn_4CF3", + "FULL_NAME": "(R)-3-Amino-4-(4-trifluoromethylphenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-CF3))", + "IUPAC": "(3R)-3-amino-4-[4-(trifluoromethyl)phenyl]butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 181.19099999999997, - "LOGP": 0.7796000000000001, - "TPSA": 72.55, - "POPULARITY": 7.8, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 247.21599999999992, + "LOGP": 2.0499, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(OC)c1))C(=O)O", - "INCHIKEY": "UMKVNPOZWRHJPM-MRVPVSSYSA-N" + "SMILES": "N[C@H](Cc1(ccc(cc1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "RCVBUWYXFGWFHR-SECBINFHSA-N" }, { - "PQ_SYMBOL": "D-Gly_cBu", - "FULL_NAME": "(R)-2-amino-2-cyclobutylacetic acid", - "IUPAC_CONDENSED": "D-Gly(cBu)", - "IUPAC": "(2R)-2-amino-2-cyclobutylacetic acid", + "PQ_SYMBOL": "bAla_3RBn_4CN", + "FULL_NAME": "(R)-3-amino-4-(4-cyanophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-CN))", + "IUPAC": "(3R)-3-amino-4-(4-(nitrilomethyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 4.8, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 204.22899999999998, + "LOGP": 0.9027800000000001, + "TPSA": 87.11, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C1(CCC1))C(=O)O", - "INCHIKEY": "FZENWFNLDOYYFB-RXMQYKEDSA-N" + "SMILES": "N[C@H](Cc1(ccc(C#N)cc1))CC(=O)O", + "INCHIKEY": "YXRYZOCXTPVLRS-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "bAib", - "FULL_NAME": "3-amino-2-methylpropanoic acid", - "IUPAC_CONDENSED": "bAib", - "IUPAC": "3-amino-2-methylpropanoic acid", + "PQ_SYMBOL": "bAla_3RBn_4Cl", + "FULL_NAME": "(R)-3-Amino-4-(4-chlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-Cl))", + "IUPAC": "(3R)-3-amino-4-(4-chlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 103.12099999999998, - "LOGP": -0.3342000000000001, + "ANALOG": "Phe", + "MOL_WT": 213.664, + "LOGP": 1.6845, "TPSA": 63.32000000000001, - "POPULARITY": 18.1, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NCC(C)C(=O)O", - "INCHIKEY": "QCHPKSFMDHPSNR-UHFFFAOYSA-N" + "SMILES": "N[C@H](Cc1(ccc(Cl)cc1))CC(=O)O", + "INCHIKEY": "LCYHDQUYYVDIPY-SECBINFHSA-N" }, { - "PQ_SYMBOL": "aMebAla_3Me", - "FULL_NAME": "3-amino-3-methylbutanoic acid", - "IUPAC_CONDENSED": "aMebAla(3-Me)", - "IUPAC": "3-amino-3-methylbutanoic acid", + "PQ_SYMBOL": "bAla_3RBn_4F", + "FULL_NAME": "(R)-3-amino-4-(4-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-F))", + "IUPAC": "(3R)-3-amino-4-(4-fluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Ala", - "MOL_WT": 117.14799999999998, - "LOGP": 0.19839999999999985, + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.1702000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 14.1, + "POPULARITY": 12.3, "PROTECTED": "TRUE", - "SMILES": "NC(C)(C)CC(=O)O", - "INCHIKEY": "NFQAIWOMJQWGSS-UHFFFAOYSA-N" + "SMILES": "N[C@H](Cc1(ccc(F)cc1))CC(=O)O", + "INCHIKEY": "MWAZHPYPJNEKID-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_3Cl", - "FULL_NAME": "(S)-2-amino-3-(3'-chloro-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(3-Cl))", - "IUPAC": "(2S)-2-amino-3-(4-(3-chlorophenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_4I", + "FULL_NAME": "(R)-3-amino-4-(4-iodophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-I))", + "IUPAC": "(3R)-3-amino-4-(4-iodophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 275.735, - "LOGP": 2.961400000000001, + "MOL_WT": 305.11500000000007, + "LOGP": 1.6357000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 4.8, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(Cl)c2)))C(=O)O", - "INCHIKEY": "TYODQDGKOZCVHK-AWEZNQCLSA-N" + "SMILES": "N[C@H](Cc1(ccc(I)cc1))CC(=O)O", + "INCHIKEY": "JZJBJZHUZJDMMU-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Phe_23diCl", - "FULL_NAME": "(S)-2-amino-3-(2,3-dichlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,3-diCl)", - "IUPAC": "(2S)-2-amino-3-(2,3-dichlorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_4NO2", + "FULL_NAME": "(R)-3-Amino-4-(4-nitrophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-NO2))", + "IUPAC": "(3R)-3-amino-4-(4-nitrophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 234.08199999999997, - "LOGP": 1.9478000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3.1, + "MOL_WT": 224.21599999999992, + "LOGP": 0.9393, + "TPSA": 106.46, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(Cl)c1Cl))C(=O)O", - "INCHIKEY": "NVDAAIHKUHFKOL-ZETCQYMHSA-N" + "SMILES": "N[C@H](Cc1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "SMTCEKUITUZDPM-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-Phe_3OCF3", - "FULL_NAME": "(R)-2-amino-3-(3-(trifluoromethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(3-OCF3)", - "IUPAC": "(2R)-2-amino-3-(3-((trifluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_4OH", + "FULL_NAME": "(R)-3-amino-4-(4-hydroxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-OH))", + "IUPAC": "(3R)-3-amino-4-(4-hydroxyphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Tyr", - "MOL_WT": 249.18799999999993, - "LOGP": 1.5396, - "TPSA": 72.55, - "POPULARITY": 3.1, + "MOL_WT": 195.21799999999996, + "LOGP": 0.7367000000000001, + "TPSA": 83.55, + "POPULARITY": 13.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(OC(F)(F)F)c1))C(=O)O", - "INCHIKEY": "NIONQVYUGGCUHI-MRVPVSSYSA-N" + "SMILES": "N[C@H](Cc1(ccc(O)cc1))CC(=O)O", + "INCHIKEY": "VUNPIAMEJXBAFP-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-hPhe_3F", - "FULL_NAME": "(R)-2-amino-4-(3-fluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(3-F)", - "IUPAC": "(2R)-2-amino-4-(3-fluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RBn_4Ph", + "FULL_NAME": "(R)-4-([1,1'-Biphenyl]-4-yl)-3-aminobutanoicacid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-Ph))", + "IUPAC": "(3R)-3-amino-4-(4-phenylphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.1702, + "MOL_WT": 255.31699999999998, + "LOGP": 2.698100000000001, "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cccc(F)c1))C(=O)O", - "INCHIKEY": "IBUPJVAZBFPWLJ-SECBINFHSA-N" + "SMILES": "N[C@H](Cc1(ccc(cc1)c2(ccccc2)))CC(=O)O", + "INCHIKEY": "IHXITIQUZBCIHA-OAHLLOKOSA-N" }, { - "PQ_SYMBOL": "D-Tyr_CF3", - "FULL_NAME": "(R)-2-amino-3-(4-(trifluoromethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(CF3)", - "IUPAC": "(2R)-2-amino-3-(4-((trifluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RBn_4tBu", + "FULL_NAME": "(R)-3-amino-4-(4-(tert-butyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Bn(4-tBu))", + "IUPAC": "(3R)-3-amino-4-(4-(tert-butyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 249.18799999999996, - "LOGP": 1.5396000000000003, - "TPSA": 72.55, - "POPULARITY": 3.2, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 235.32699999999994, + "LOGP": 2.3286000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OC(F)(F)F)cc1))C(=O)O", - "INCHIKEY": "YZXUCQCJZKJMIR-MRVPVSSYSA-N" + "SMILES": "N[C@H](Cc1(ccc(cc1)C(C)(C)C))CC(=O)O", + "INCHIKEY": "KDMFJTJDCJZSGE-GFCCVEGCSA-N" }, { - "PQ_SYMBOL": "NMe-6-Ahx", - "FULL_NAME": "6-(methylamino)hexanoic acid", - "IUPAC_CONDENSED": "Me-6-Ahx", - "IUPAC": "6-(methylamino)hexanoic acid", + "PQ_SYMBOL": "bAla_3RBu", + "FULL_NAME": "D-Beta3-Homo-Norleucine", + "IUPAC_CONDENSED": "bAla(3R-Bu)", + "IUPAC": "(3R)-3-aminoheptanoic acid", "TYPE": "Backbone", - "CLASS": "epsilon", - "ANALOG": "Gly", + "CLASS": "beta", + "ANALOG": "Leu", "MOL_WT": 145.202, - "LOGP": 0.8507999999999998, - "TPSA": 49.33, - "POPULARITY": 19, + "LOGP": 0.9785999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 15.5, "PROTECTED": "TRUE", - "SMILES": "N(C)CCCCCC(=O)O", - "INCHIKEY": "XRUDAAKPTLVBMB-UHFFFAOYSA-N" + "SMILES": "N[C@H](CCCC)CC(=O)O", + "INCHIKEY": "FUENJGFCFZKXBX-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "NMe-Phe_2F", - "FULL_NAME": "(S)-3-(2-fluorophenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-Phe(2-F)", - "IUPAC": "(2S)-3-(2-fluorophenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "bAla_3RBuNH2", + "FULL_NAME": "(R)-3,7-diaminoheptanoic acid", + "IUPAC_CONDENSED": "bAla(3R-BuNH2)", + "IUPAC": "(3R)-3,7-diaminoheptanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999995, - "LOGP": 1.0407999999999997, - "TPSA": 49.33, - "POPULARITY": 6.7, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 160.217, + "LOGP": -0.08260000000000073, + "TPSA": 89.34, + "POPULARITY": 9.8, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(ccccc1F))C(=O)O", - "INCHIKEY": "CCDCDPCWLAPDAQ-VIFPVBQESA-N" + "SMILES": "N[C@H](CCCCN)CC(=O)O", + "INCHIKEY": "PJDINCOFOROBQW-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "4-amino-cHex-1-CO2H", - "FULL_NAME": "4-aminocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "4-amino-cHex-1-CO2H", - "IUPAC": "4-aminocyclohexanecarboxylic acid", + "PQ_SYMBOL": "bAla_3RCF3", + "FULL_NAME": "(R)-3-Amino-4,4,4-trifluorobutanoic acid", + "IUPAC_CONDENSED": "bAla(3R-CF3)", + "IUPAC": "(3R)-3-amino-4,4,4-trifluorobutanoic acid", "TYPE": "Backbone", - "CLASS": "delta", - "ANALOG": "Ala", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 157.091, + "LOGP": 0.3507, "TPSA": 63.32000000000001, - "POPULARITY": 15.6, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "NC1CCC(CC1)C(=O)O", - "INCHIKEY": "DRNGLYHKYPNTEA-UHFFFAOYSA-N" + "SMILES": "N[C@@H](C(F)(F)F)CC(=O)O", + "INCHIKEY": "XRXQOEWWPPJVII-UWTATZPHSA-N" }, { - "PQ_SYMBOL": "Nle_4Et", - "FULL_NAME": "(S)-2-amino-4-ethylhexanoic acid", - "IUPAC_CONDENSED": "Nle(4-Et)", - "IUPAC": "(2S)-2-amino-4-ethylhexanoic acid", + "PQ_SYMBOL": "bAla_3RCH2N3", + "FULL_NAME": "(3R)-3-amino-4-azidobutanoic acid", + "IUPAC_CONDENSED": "bAla(3R-CH2N3)", + "IUPAC": "(3R)-3-amino-4-azidobutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.229, - "LOGP": 1.2245999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 13, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 144.13400000000001, + "LOGP": 0.09869999999999973, + "TPSA": 112.08, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(CC)CC)C(=O)O", - "INCHIKEY": "FNTZSUXNNTXOEI-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CN=[N+]=[N-])CC(=O)O", + "INCHIKEY": "JRKNECXMMGNWMM-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "NMe-Ac3c", - "FULL_NAME": "1-(methylamino)cyclopropane-1-carboxylic acid", - "IUPAC_CONDENSED": "Me-Ac3c", - "IUPAC": "1-(methylamino)cyclopropanecarboxylic acid", + "PQ_SYMBOL": "bAla_3RCH2NHMe", + "FULL_NAME": "(3S,4R)-4-Amino-3-pyrrolidinecarboxylic acid", + "IUPAC_CONDENSED": "bAla(3R-CH2NHMe)", + "IUPAC": "(3S,4R)-4-aminopyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 115.13199999999999, - "LOGP": -0.17700000000000032, - "TPSA": 49.33, - "POPULARITY": 14.3, + "MOL_WT": 130.147, + "LOGP": -1.3822999999999994, + "TPSA": 75.35, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N(C)C1(CC1)C(=O)O", - "INCHIKEY": "ZCLBLSZZIRMCLZ-UHFFFAOYSA-N" + "SMILES": "N[C@@H]1[C@H](CNC1)C(=O)O", + "INCHIKEY": "RMNHPXDNGOBDOT-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "NMe-Ac4c", - "FULL_NAME": "1-(methylamino)cyclobutane-1-carboxylic acid", - "IUPAC_CONDENSED": "Me-Ac4c", - "IUPAC": "1-(methylamino)cyclobutanecarboxylic acid", + "PQ_SYMBOL": "bAla_3RCH2OH", + "FULL_NAME": "L-beta-Homoserine", + "IUPAC_CONDENSED": "bAla(3R-CH2OH)", + "IUPAC": "(3R)-3-amino-4-hydroxybutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 129.15900000000002, - "LOGP": 0.2131, - "TPSA": 49.33, - "POPULARITY": 9.6, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 119.11999999999999, + "LOGP": -1.2192999999999998, + "TPSA": 83.55, + "POPULARITY": 25.0, "PROTECTED": "TRUE", - "SMILES": "N(C)C1(CCC1)C(=O)O", - "INCHIKEY": "ZGIIYBQFEOZGIX-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CO)CC(=O)O", + "INCHIKEY": "BUZICZZQJDLXJN-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "NMe-Ac6c", - "FULL_NAME": "1-(methylamino)cyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "Me-Ac6c", - "IUPAC": "1-(methylamino)cyclohexanecarboxylic acid", + "PQ_SYMBOL": "bAla_3RCH2OH_Ph", + "FULL_NAME": "bAla(3R-CH2OH,Ph)", + "IUPAC_CONDENSED": "bAla(3R-CH2OH,Ph)", + "IUPAC": "(3R)-3-amino-4-phenoxybutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 157.21300000000002, - "LOGP": 0.9932999999999998, - "TPSA": 49.33, - "POPULARITY": 11.9, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 195.21799999999996, + "LOGP": 0.8674, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)C1(CCCCC1)C(=O)O", - "INCHIKEY": "HVYIHHARGXZADR-UHFFFAOYSA-N" + "SMILES": "N[C@@H](COc1(ccccc1))CC(=O)O", + "INCHIKEY": "SSODNSPEVQXJLB-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "NBn2NO2-G", - "FULL_NAME": "(2-nitrobenzyl)glycine", - "IUPAC_CONDENSED": "Bn(2-NO2)-Gly", - "IUPAC": "2-(((2-nitrophenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "bAla_3RCH2SPh", + "FULL_NAME": "(R)-3-amino-4-(phenylthio)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-CH2SPh)", + "IUPAC": "(3R)-3-amino-4-(phenylsulfanyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 210.18899999999996, - "LOGP": 0.7689999999999999, - "TPSA": 92.47000000000001, + "CLASS": "beta", + "ANALOG": "Cys", + "MOL_WT": 211.28599999999997, + "LOGP": 1.5807, + "TPSA": 63.32000000000001, "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(ccccc1[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "PRJCIUDMDQNJCJ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CSc1(ccccc1))CC(=O)O", + "INCHIKEY": "BAFKFCWMJAHLQJ-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "NBn3Cl-G", - "FULL_NAME": "(3-chlorobenzyl)glycine", - "IUPAC_CONDENSED": "Bn(3-Cl)-Gly", - "IUPAC": "2-(((3-chlorophenyl)methyl)amino)acetic acid", + "PQ_SYMBOL": "bAla_3RCH2cHex", + "FULL_NAME": "(R)-3-Amino-4-cyclohexylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3R-CH2cHex)", + "IUPAC": "(3R)-3-amino-4-cyclohexylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 199.63699999999997, - "LOGP": 1.5142, - "TPSA": 49.33, - "POPULARITY": 12.1, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 185.267, + "LOGP": 1.7588, + "TPSA": 63.32000000000001, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N(Cc1(cccc(Cl)c1))CC(=O)O", - "INCHIKEY": "AVQLNLPZBVURGB-UHFFFAOYSA-N" + "SMILES": "N[C@H](CC1(CCCCC1))CC(=O)O", + "INCHIKEY": "KFJPIMWRYYGPGM-SECBINFHSA-N" }, { - "PQ_SYMBOL": "pyrrolidin-3-ylAc", - "FULL_NAME": "2-(pyrrolidin-3-yl)acetic acid", - "IUPAC_CONDENSED": "pyrrolidin-3-ylAc", - "IUPAC": "2-(pyrrolidin-3-yl)acetic acid", + "PQ_SYMBOL": "bAla_3RCH2cPent", + "FULL_NAME": "bAla(3R-CH2cPent)", + "IUPAC_CONDENSED": "bAla(3R-CH2cPent)", + "IUPAC": "(3R)-3-amino-4-cyclopentylbutanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.07059999999999994, - "TPSA": 49.33, - "POPULARITY": 12.8, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N1CC(CC1)CC(=O)O", - "INCHIKEY": "OUENRUZPZZFMCA-UHFFFAOYSA-N" + "SMILES": "N[C@H](CC1(CCCC1))CC(=O)O", + "INCHIKEY": "LREMTHPUZSUFPH-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Ala_13benzodioxol5yl", - "FULL_NAME": "(S)-2-amino-3-(benzo[d][1,3]dioxol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(1,3-benzodioxol-5-yl)", - "IUPAC": "(2S)-2-amino-3-(7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3RCH2cPr", + "FULL_NAME": "(3R)-3-amino-4-cyclopropylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3R-CH2cPr)", + "IUPAC": "(3R)-3-amino-4-cyclopropylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.20099999999996, - "LOGP": 0.36969999999999986, - "TPSA": 81.78, - "POPULARITY": 5.3, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(OCOc1c2)))C(=O)O", - "INCHIKEY": "XHBLRJRZRFZSGW-ZETCQYMHSA-N" + "SMILES": "N[C@H](CC1(CC1))CC(=O)O", + "INCHIKEY": "VJGFNPLMAVQRCF-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "D-Ala_I", - "FULL_NAME": "(R)-2-amino-3-iodopropanoic acid", - "IUPAC_CONDENSED": "D-Ala(I)", - "IUPAC": "(2R)-2-amino-3-iodopropanoic acid", + "PQ_SYMBOL": "bAla_3RCONHPh_4NO2", + "FULL_NAME": "(S)-3-amino-4-((4-nitrophenyl)amino)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "Asp-pNA", + "IUPAC": "(3S)-3-amino-3-((4-nitrophenyl)carbamoyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 214.98999999999998, - "LOGP": -0.1666999999999999, + "MOL_WT": 253.21399999999997, + "LOGP": 0.33529999999999943, + "TPSA": 135.56, + "POPULARITY": 7.0, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)Nc1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "JPSVAMXHSUXSEY-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "bAla_3REt", + "FULL_NAME": "(R)-3-aminopentanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Et)", + "IUPAC": "(3R)-3-aminopentanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.19839999999999985, "TPSA": 63.32000000000001, - "POPULARITY": 4.7, + "POPULARITY": 17.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CI)C(=O)O", - "INCHIKEY": "DIZAJUVUZKMLQL-REOHCLBHSA-N" + "SMILES": "N[C@H](CC)CC(=O)O", + "INCHIKEY": "QFRURJKLPJVRQY-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "D-Phe_2CONH2", - "FULL_NAME": "(R)-2-amino-3-(2-carbamoylphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2-CONH2)", - "IUPAC": "(2R)-2-amino-3-(2-carbamoylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3REtNH2", + "FULL_NAME": "(R)-3,5-diaminopentanoic acid", + "IUPAC_CONDENSED": "bAla(3R-EtNH2)", + "IUPAC": "(3R)-3,5-diaminopentanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 132.163, + "LOGP": -0.8628, + "TPSA": 89.34, + "POPULARITY": 12.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](CCN)CC(=O)O", + "INCHIKEY": "UOYNFMVJDVKLNJ-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "bAla_3REtO2H", + "FULL_NAME": "L-beta-Glutamic acid", + "IUPAC_CONDENSED": "bAla(3R-EtO2H)", + "IUPAC": "3-aminopentanedioic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.21699999999996, - "LOGP": -0.2601000000000003, - "TPSA": 106.41000000000001, - "POPULARITY": 3.7, + "CLASS": "beta", + "ANALOG": "Asp", + "MOL_WT": 147.13, + "LOGP": -0.7369000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 24.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1C(=O)N))C(=O)O", - "INCHIKEY": "QDQWGGPXZQIUPR-MRVPVSSYSA-N" + "SMILES": "NC(CC(=O)O)CC(=O)O", + "INCHIKEY": "BBJIPMIXTXKYLZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Phe_2I", - "FULL_NAME": "(R)-2-amino-3-(2-iodophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2-I)", - "IUPAC": "(2R)-2-amino-3-(2-iodophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3REtPh", + "FULL_NAME": "(3R)-3-amino-5-phenylpentanoic acid", + "IUPAC_CONDENSED": "bAla(3R-EtPh)", + "IUPAC": "(3R)-3-amino-5-phenylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 291.088, - "LOGP": 1.2456000000000003, + "MOL_WT": 193.24599999999995, + "LOGP": 1.4211999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 3.3, + "POPULARITY": 9.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1I))C(=O)O", - "INCHIKEY": "BKXVGLPBXYBDDM-MRVPVSSYSA-N" + "SMILES": "N[C@H](CCc1(ccccc1))CC(=O)O", + "INCHIKEY": "CJJYCYZKUNRKFP-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "Tyr_2Me_5F", - "FULL_NAME": "(S)-2-amino-3-(3-fluoro-4-hydroxy-5-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(2-Me,5-F)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-hydroxy-5-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RMbzl", + "FULL_NAME": "(R)-3-amino-4-(p-tolyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Mbzl)", + "IUPAC": "(3R)-3-amino-4-(4-methylphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 213.20799999999997, - "LOGP": 0.79412, - "TPSA": 83.55, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.3395200000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)c(O)c(F)c1))C(=O)O", - "INCHIKEY": "FPZCEHPJOPQTQD-QMMMGPOBSA-N" + "SMILES": "N[C@H](Cc1(ccc(C)cc1))CC(=O)O", + "INCHIKEY": "OCNPVFDANAYUCR-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "D-Hse_Me", - "FULL_NAME": "O-methyl-D-homoserine", - "IUPAC_CONDENSED": "D-Hse(Me)", - "IUPAC": "(2R)-2-amino-4-methoxybutanoic acid", + "PQ_SYMBOL": "bAla_3RMe", + "FULL_NAME": "D-3-aminobutyric acid", + "IUPAC_CONDENSED": "bAla(3R-Me)", + "IUPAC": "(3R)-3-aminobutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 133.147, - "LOGP": -0.5652000000000004, - "TPSA": 72.55, - "POPULARITY": 9.7, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 103.12099999999998, + "LOGP": -0.19170000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 19.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCOC)C(=O)O", - "INCHIKEY": "KFHRMMHGGBCRIV-SCSAIBSYSA-N" + "SMILES": "N[C@H](C)CC(=O)O", + "INCHIKEY": "OQEBBZSWEGYTPG-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "D-aMeDap", - "FULL_NAME": "(R)-2,3-diamino-2-methylpropanoic acid", - "IUPAC_CONDENSED": "D-aMeDap", - "IUPAC": "(2R)-2-amino-2-(aminomethyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RMeNH2", + "FULL_NAME": "(R)-3,4-Diaminobutyric acid", + "IUPAC_CONDENSED": "bAla(3R-MeNH2)", + "IUPAC": "(3R)-3,4-diaminobutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", "MOL_WT": 118.13599999999998, - "LOGP": -1.2528999999999997, + "LOGP": -1.2529, "TPSA": 89.34, - "POPULARITY": 9.9, + "POPULARITY": 14.0, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CN)C(=O)O", - "INCHIKEY": "BJVNVLORPOBATD-SCSAIBSYSA-N" + "SMILES": "N[C@@H](CN)CC(=O)O", + "INCHIKEY": "XQKAYTBBWLDCBB-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "NMe-D-Dap", - "FULL_NAME": "(R)-3-amino-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-D-Dap", - "IUPAC": "(2R)-3-amino-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "bAla_3RMeOMe", + "FULL_NAME": "(3R)-3-amino-4-methoxybutanoic acid", + "IUPAC_CONDENSED": "bAla(3R-MeOMe)", + "IUPAC": "(3R)-3-amino-4-methoxybutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 118.13599999999998, - "LOGP": -1.382299999999999, - "TPSA": 75.35, - "POPULARITY": 10.7, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 133.147, + "LOGP": -0.5652000000000004, + "TPSA": 72.55, + "POPULARITY": 10.1, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CN)C(=O)O", - "INCHIKEY": "LYESEIVAYITDEH-GSVOUGTGSA-N" + "SMILES": "N[C@@H](COC)CC(=O)O", + "INCHIKEY": "YDUMIOQVLFELGB-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "Aib-Aib", - "FULL_NAME": "2-(2-amino-2-methylpropanamido)-2-methylpropanoic acid", - "IUPAC_CONDENSED": "Aib-Aib", - "IUPAC": "2-(2-aminopropan-2-ylcarbonylamino)-2-methylpropanoic acid", + "PQ_SYMBOL": "bAla_3RMeSH", + "FULL_NAME": "(3R)-3-amino-4-sulfanylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3R-MeSH)", + "IUPAC": "(3R)-3-amino-4-sulfanylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 188.22699999999998, - "LOGP": -0.2969, - "TPSA": 92.42, - "POPULARITY": 6.2, + "CLASS": "beta", + "ANALOG": "Cys", + "MOL_WT": 135.188, + "LOGP": -0.28180000000000033, + "TPSA": 63.32000000000001, + "POPULARITY": 12.2, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)C(C)(C)N)C(C)(C)C(=O)O", - "INCHIKEY": "NRMLUZKYISNRAH-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CS)CC(=O)O", + "INCHIKEY": "UGPZHAXXEJECMI-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "NMe-D-Phe_4Ph", - "FULL_NAME": "(R)-3-([1,1'-biphenyl]-4-yl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-D-Phe(4-Ph)", - "IUPAC": "(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RMe_PhEt", + "FULL_NAME": "(R,E)-3-amino-6-phenylhex-5-enoic acid", + "IUPAC_CONDENSED": "bAla(3R-Me,PhEt)", + "IUPAC": "(3R,5E)-3-amino-6-phenylhex-5-enoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 255.317, - "LOGP": 2.5686999999999998, - "TPSA": 49.33, - "POPULARITY": 6.6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 205.25699999999998, + "LOGP": 1.8919, + "TPSA": 63.32000000000001, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(ccc(cc1)c2(ccccc2)))C(=O)O", - "INCHIKEY": "ZRCUZTGKMSPCBH-OAHLLOKOSA-N" + "SMILES": "N[C@H](C/C=C/c1ccccc1)CC(=O)O", + "INCHIKEY": "BYMYELCZQGMMKN-TZOMUSMUSA-N" }, { - "PQ_SYMBOL": "bAla_3SMe_PhEt", - "FULL_NAME": "(S,E)-3-amino-6-phenylhex-5-enoic acid", - "IUPAC_CONDENSED": "bAla(3S-Me,PhEt)", - "IUPAC": "(3S,5E)-3-amino-6-phenylhex-5-enoic acid", + "PQ_SYMBOL": "bAla_3RMe_SO2Me", + "FULL_NAME": "CS(=O)(=O)C[C@H](N)CC(=O)O", + "IUPAC_CONDENSED": "bAla(3R-Me,SO2Me)", + "IUPAC": "(3R)-3-amino-4-(methylsulfonyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 205.25699999999998, - "LOGP": 1.8919, - "TPSA": 63.32000000000001, - "POPULARITY": 3.6, + "MOL_WT": 181.21299999999997, + "LOGP": -1.167, + "TPSA": 97.46000000000001, + "POPULARITY": 4.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C/C=C/c1ccccc1)CC(=O)O", - "INCHIKEY": "BYMYELCZQGMMKN-ZPMKCOPCSA-N" + "SMILES": "N[C@@H](CS(=O)(=O)C)CC(=O)O", + "INCHIKEY": "RASQVPBYLBQMOC-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "D-Phe_4Sdihydroorotamido", - "FULL_NAME": "(R)-2-amino-3-(4-((S)-2,6-dioxohexahydropyrimidine-4-carboxamido)phenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(4-S-dihydroorotamido)", - "IUPAC": "(2R)-2-amino-3-(4-((4S)-2,6-dioxo-1,3-diazacyclohexan-4-ylcarbonylamino)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RMe_cPent", + "FULL_NAME": "bAla(3R-Me,cPent)", + "IUPAC_CONDENSED": "bAla(3R-Me,cPent)", + "IUPAC": "(3R)-3-amino-5-cyclopentylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 320.305, - "LOGP": -0.8223999999999989, - "TPSA": 150.61999999999998, - "POPULARITY": 3.1, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 185.267, + "LOGP": 1.7588, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)NC(=O)[C@@H]2(CC(=O)NC(=O)N2)))C(=O)O", - "INCHIKEY": "OLPMLGPIXOYZDU-ZJUUUORDSA-N" + "SMILES": "N[C@H](CCC1(CCCC1))CC(=O)O", + "INCHIKEY": "VOEINZGDVGRNAS-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_3CN", - "FULL_NAME": "(S)-2-amino-3-(3'-cyano-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(3-CN))", - "IUPAC": "(2S)-2-amino-3-(4-(3-(nitrilomethyl)phenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RMob", + "FULL_NAME": "(R)-3-amino-4-(4-methoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Mob)", + "IUPAC": "(3R)-3-amino-4-(4-methoxyphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 266.29999999999995, - "LOGP": 2.17968, - "TPSA": 87.11, - "POPULARITY": 3.9, + "CLASS": "beta", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 12.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(cccc(C#N)c2)))C(=O)O", - "INCHIKEY": "LXWUNEPCKFFJBA-HNNXBMFYSA-N" + "SMILES": "N[C@H](Cc1(ccc(OC)cc1))CC(=O)O", + "INCHIKEY": "GQFFGGKZIKRIFE-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Abu_Br", - "FULL_NAME": "(S)-2-amino-4-bromobutanoic acid", - "IUPAC_CONDENSED": "Abu(Br)", - "IUPAC": "(2S)-2-amino-4-bromobutanoic acid", + "PQ_SYMBOL": "bAla_3RPh_23diCl", + "FULL_NAME": "(R)-3-amino-3-(2,3-dichlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2,3-diCl))", + "IUPAC": "(3R)-3-amino-3-(2,3-dichlorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 182.017, - "LOGP": 0.18329999999999974, + "MOL_WT": 234.08199999999997, + "LOGP": 2.4679, "TPSA": 63.32000000000001, - "POPULARITY": 6.7, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCBr)C(=O)O", - "INCHIKEY": "LMYNKFDVIZBWDF-VKHMYHEASA-N" + "SMILES": "N[C@@H](c1(cccc(Cl)c1Cl))CC(=O)O", + "INCHIKEY": "GQKLESLYMHWBOP-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_23diOMe", + "PQ_SYMBOL": "bAla_3RPh_23diOMe", "FULL_NAME": "(R)-3-amino-3-(2,3-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2,3-diOMe))", + "IUPAC_CONDENSED": "bAla(3R-Ph(2,3-diOMe))", "IUPAC": "(3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", @@ -29338,639 +64538,639 @@ "MOL_WT": 225.24399999999994, "LOGP": 1.1783000000000001, "TPSA": 81.78, - "POPULARITY": 5.3, + "POPULARITY": 6.3, "PROTECTED": "TRUE", "SMILES": "N[C@@H](c1(cccc(OC)c1OC))CC(=O)O", "INCHIKEY": "XZFWLSJPXJTSMZ-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "bAla_3Rthien3yl", - "FULL_NAME": "(S)-3-amino-3-(thiophen-3-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-thien-3-yl)", - "IUPAC": "(3S)-3-amino-3-(thiophen-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_24diCl", + "FULL_NAME": "(R)-3-amino-3-(2,4-dichlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2,4-diCl))", + "IUPAC": "(3R)-3-amino-3-(2,4-dichlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 171.22099999999998, - "LOGP": 1.2226000000000001, + "MOL_WT": 234.08199999999997, + "LOGP": 2.4679, "TPSA": 63.32000000000001, "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccsc1))CC(=O)O", - "INCHIKEY": "UPDVATYZQLTZOZ-LURJTMIESA-N" - }, - { - "PQ_SYMBOL": "NMe-D-Tyr_Me", - "FULL_NAME": "(R)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-D-Tyr(Me)", - "IUPAC": "(2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9102999999999997, - "TPSA": 58.56, - "POPULARITY": 9.2, - "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(ccc(OC)cc1))C(=O)O", - "INCHIKEY": "QESMMBKGCOSBNL-SNVBAGLBSA-N" - }, - { - "PQ_SYMBOL": "NMe-D-Phe_2F", - "FULL_NAME": "(R)-3-(2-fluorophenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-D-Phe(2-F)", - "IUPAC": "(2R)-3-(2-fluorophenyl)-2-(methylamino)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999995, - "LOGP": 1.0407999999999997, - "TPSA": 49.33, - "POPULARITY": 10.6, - "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](Cc1(ccccc1F))C(=O)O", - "INCHIKEY": "CCDCDPCWLAPDAQ-SECBINFHSA-N" + "SMILES": "N[C@@H](c1(ccc(Cl)cc1Cl))CC(=O)O", + "INCHIKEY": "QGHQDRDWQIHGKZ-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Phe_3cPr", - "FULL_NAME": "(S)-2-amino-3-(3-cyclopropylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-cPr)", - "IUPAC": "(2S)-2-amino-3-(3-cyclopropylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_24diF", + "FULL_NAME": "(3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2,4-diF))", + "IUPAC": "(3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 205.25699999999995, - "LOGP": 1.5184000000000002, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 201.17199999999997, + "LOGP": 1.4393000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 2.9, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)C2(CC2)))C(=O)O", - "INCHIKEY": "YZLGSWFYMJNKHQ-NSHDSACASA-N" + "SMILES": "N[C@@H](c1(ccc(F)cc1F))CC(=O)O", + "INCHIKEY": "RXNSEGYWKJUNMR-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Abu_I", - "FULL_NAME": "(S)-2-amino-4-iodobutanoic acid", - "IUPAC_CONDENSED": "Abu(I)", - "IUPAC": "(2S)-2-amino-4-iodobutanoic acid", + "PQ_SYMBOL": "bAla_3RPh_25diF", + "FULL_NAME": "(3R)-3-amino-3-(2,5-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2,5-diF))", + "IUPAC": "(3R)-3-amino-3-(2,5-difluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 229.017, - "LOGP": 0.2234, + "MOL_WT": 201.17199999999997, + "LOGP": 1.4393000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 4, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCI)C(=O)O", - "INCHIKEY": "VXWWJFXFTVBJAH-VKHMYHEASA-N" + "SMILES": "N[C@@H](c1(cc(F)ccc1F))CC(=O)O", + "INCHIKEY": "AXIFQWRTBOFNKU-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-4-aza-Pip", - "FULL_NAME": "(R)-piperazine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-4-aza-Pip", - "IUPAC": "(2R)-piperazine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3RPh_2Br", + "FULL_NAME": "(R)-3-amino-3-(2-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2-Br))", + "IUPAC": "(3R)-3-amino-3-(2-bromophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 130.14700000000002, - "LOGP": -1.3675999999999993, - "TPSA": 61.36, - "POPULARITY": 10.8, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 244.08799999999997, + "LOGP": 1.9236, + "TPSA": 63.32000000000001, + "POPULARITY": 7.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CNCC1)C(=O)O", - "INCHIKEY": "JSSXHAMIXJGYCS-SCSAIBSYSA-N" + "SMILES": "N[C@@H](c1(ccccc1Br))CC(=O)O", + "INCHIKEY": "OETRFEPZCAGEMK-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "aThr_Et", - "FULL_NAME": "O-ethyl-L-allothreonine", - "IUPAC_CONDENSED": "aThr(Et)", - "IUPAC": "(2S,3S)-2-amino-3-ethoxybutanoic acid", + "PQ_SYMBOL": "bAla_3RPh_2CF3", + "FULL_NAME": "(R)-3-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2-CF3))", + "IUPAC": "(3R)-3-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 147.174, - "LOGP": -0.17670000000000036, - "TPSA": 72.55, - "POPULARITY": 7.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 233.18899999999994, + "LOGP": 2.1799, + "TPSA": 63.32000000000001, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](OCC)C)C(=O)O", - "INCHIKEY": "LULHTUNPBBMNSJ-WHFBIAKZSA-N" + "SMILES": "N[C@@H](c1(ccccc1C(F)(F)F))CC(=O)O", + "INCHIKEY": "MXKROQQTKYAUJB-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-aMePhe_3F", - "FULL_NAME": "(R)-2-amino-3-(3-fluorophenyl)-2-methylpropanoic acid", - "IUPAC_CONDENSED": "D-aMePhe(3-F)", - "IUPAC": "(2R)-2-amino-2-((3-fluorophenyl)methyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_2Cl", + "FULL_NAME": "(R)-3-amino-3-(2-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2-Cl))", + "IUPAC": "(3R)-3-amino-3-(2-chlorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.1702, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 199.63699999999994, + "LOGP": 1.8145000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 5, + "POPULARITY": 9.3, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(Cc1(cccc(F)c1))C(=O)O", - "INCHIKEY": "FQZGACCJFXQSCQ-SNVBAGLBSA-N" + "SMILES": "N[C@@H](c1(ccccc1Cl))CC(=O)O", + "INCHIKEY": "NXXFYRJVRISCCP-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Aze_b_bdiMe", - "FULL_NAME": "(S)-3,3-dimethylazetidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Aze(b,b-diMe)", - "IUPAC": "(2S)-3,3-dimethylazetidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3RPh_2F", + "FULL_NAME": "(R)-3-amino-3-(2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2-F))", + "IUPAC": "(3R)-3-amino-3-(2-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 129.159, - "LOGP": 0.06899999999999967, - "TPSA": 49.33, - "POPULARITY": 6.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 183.18199999999996, + "LOGP": 1.3002000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C(C)(C)C1)C(=O)O", - "INCHIKEY": "AWQHNYKQPOONLR-SCSAIBSYSA-N" + "SMILES": "N[C@@H](c1(ccccc1F))CC(=O)O", + "INCHIKEY": "RSCLTSJQAQBNCE-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "bAla_2F", - "FULL_NAME": "3-amino-2-fluoropropanoic acid", - "IUPAC_CONDENSED": "bAla(2-F)", - "IUPAC": "3-amino-2-fluoropropanoic acid", + "PQ_SYMBOL": "bAla_3RPh_2F_5Br", + "FULL_NAME": "(R)-3-Amino-3-(5-bromo-2-fluorophenyl)propanoicacidhcl", + "IUPAC_CONDENSED": "bAla(3R-Ph(2-F,5-Br))", + "IUPAC": "(3R)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 107.08399999999997, - "LOGP": -0.6322000000000003, + "MOL_WT": 262.078, + "LOGP": 2.0627, "TPSA": 63.32000000000001, - "POPULARITY": 8.5, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "NCC(F)C(=O)O", - "INCHIKEY": "OJQNRNQELNLWHH-UHFFFAOYSA-N" + "SMILES": "N[C@@H](c1(cc(Br)ccc1F))CC(=O)O", + "INCHIKEY": "QHKWNVXSQJZRJG-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Phe_4vinyl", - "FULL_NAME": "(S)-2-amino-3-(4-vinylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-vinyl)", - "IUPAC": "(2S)-2-amino-3-(4-ethenylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_2Me", + "FULL_NAME": "(R)-3-amino-3-(o-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2-Me))", + "IUPAC": "(3R)-3-amino-3-(2-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 191.23, - "LOGP": 1.284, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.4695200000000002, "TPSA": 63.32000000000001, - "POPULARITY": 5.6, + "POPULARITY": 9.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C=C)cc1))C(=O)O", - "INCHIKEY": "FEXQXSKTRZQJLH-JTQLQIEISA-N" + "SMILES": "N[C@@H](c1(ccccc1C))CC(=O)O", + "INCHIKEY": "GORGZFRGYDIRJA-SECBINFHSA-N" }, { - "PQ_SYMBOL": "D-Phe_4vinyl", - "FULL_NAME": "(R)-2-amino-3-(4-vinylphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(4-vinyl)", - "IUPAC": "(2R)-2-amino-3-(4-ethenylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_2NO2", + "FULL_NAME": "(R)-3-amino-3-(2-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2-NO2))", + "IUPAC": "(3R)-3-amino-3-(2-nitrophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 191.23, - "LOGP": 1.284, - "TPSA": 63.32000000000001, - "POPULARITY": 4.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 210.18899999999996, + "LOGP": 1.0693000000000001, + "TPSA": 106.46, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(C=C)cc1))C(=O)O", - "INCHIKEY": "FEXQXSKTRZQJLH-SNVBAGLBSA-N" + "SMILES": "N[C@@H](c1(ccccc1[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "XXBOYULKNZTOMN-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "D-Cys_benzhydryl", - "FULL_NAME": "S-benzhydryl-D-cysteine", - "IUPAC_CONDENSED": "D-Cys(benzhydryl)", - "IUPAC": "(2S)-2-amino-3-((diphenylmethyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_2OH", + "FULL_NAME": "(R)-3-amino-3-(2-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2-OH))", + "IUPAC": "(3R)-3-amino-3-(2-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 287.384, - "LOGP": 2.921100000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 181.19099999999995, + "LOGP": 0.8667, + "TPSA": 83.55, + "POPULARITY": 8.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CSC(c1(ccccc1))c2(ccccc2))C(=O)O", - "INCHIKEY": "SHOGZCIBPYFZRP-CQSZACIVSA-N" + "SMILES": "N[C@@H](c1(ccccc1O))CC(=O)O", + "INCHIKEY": "BMUFWTKVAWBABX-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "Cys_MeNH2", - "FULL_NAME": "S-(aminomethyl)-L-cysteine", - "IUPAC_CONDENSED": "Cys(MeNH2)", - "IUPAC": "(2R)-2-amino-3-(aminomethylsulfanyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_2OMe", + "FULL_NAME": "(R)-3-amino-3-(2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(2-OMe))", + "IUPAC": "(3R)-3-amino-3-(2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 150.203, - "LOGP": -0.9522999999999999, - "TPSA": 89.34, - "POPULARITY": 7.3, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCN)C(=O)O", - "INCHIKEY": "JYURMMBKQADGPI-VKHMYHEASA-N" + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 195.21799999999996, + "LOGP": 1.1697, + "TPSA": 72.55, + "POPULARITY": 8.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c1(ccccc1OC))CC(=O)O", + "INCHIKEY": "UAZGIQATDPCZHH-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-aMeMet", - "FULL_NAME": "(R)-2-amino-2-methyl-4-(methylthio)butanoic acid", - "IUPAC_CONDENSED": "D-aMeMet", - "IUPAC": "(2R)-2-amino-2-methyl-4-(methylsulfanyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RPh_34diCl", + "FULL_NAME": "(R)-3-Amino-3-(3,4-dichlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3,4-diCl))", + "IUPAC": "(3R)-3-amino-3-(3,4-dichlorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 163.242, - "LOGP": 0.5415000000000001, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 234.082, + "LOGP": 2.4679, "TPSA": 63.32000000000001, - "POPULARITY": 6.3, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCSC)C(=O)O", - "INCHIKEY": "ZYVMPHJZWXIFDQ-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](c1(ccc(Cl)c(Cl)c1))CC(=O)O", + "INCHIKEY": "ACJWNKAQMZQVBW-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Thr_Et", - "FULL_NAME": "O-ethyl-L-threonine", - "IUPAC_CONDENSED": "Thr(Et)", - "IUPAC": "(2S,3R)-2-amino-3-ethoxybutanoic acid", + "PQ_SYMBOL": "bAla_3RPh_34diOMe", + "FULL_NAME": "(R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3,4-diOMe))", + "IUPAC": "(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 147.174, - "LOGP": -0.17670000000000036, - "TPSA": 72.55, - "POPULARITY": 9.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 225.24399999999997, + "LOGP": 1.1783000000000001, + "TPSA": 81.78, + "POPULARITY": 8.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OCC)C)C(=O)O", - "INCHIKEY": "LULHTUNPBBMNSJ-UHNVWZDZSA-N" + "SMILES": "N[C@@H](c1(ccc(OC)c(OC)c1))CC(=O)O", + "INCHIKEY": "FGCXSFRGPCUBPW-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Thr-Thr", - "FULL_NAME": "L-threonyl-L-threonine", - "IUPAC_CONDENSED": "Thr-Thr", - "IUPAC": "(2S,3R)-2-((1S,2R)-1-amino-2-hydroxypropylcarbonylamino)-3-hydroxybutanoic acid", + "PQ_SYMBOL": "bAla_3RPh_35diOMe", + "FULL_NAME": "(R)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3,5-diOMe))", + "IUPAC": "(3R)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 220.225, - "LOGP": -2.355299999999999, - "TPSA": 132.88, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 225.24399999999997, + "LOGP": 1.1783000000000001, + "TPSA": 81.78, "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)[C@H](O)C)[C@@H]([C@H](O)C)C(=O)O", - "INCHIKEY": "DSGIVWSDDRDJIO-ZXXMMSQZSA-N" + "SMILES": "N[C@@H](c1(cc(OC)cc(OC)c1))CC(=O)O", + "INCHIKEY": "HUPNLRFWWQFWCS-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "D-Lys_palmitoyl", - "FULL_NAME": "N6-palmitoyl-D-lysine", - "IUPAC_CONDENSED": "D-Lys(palmitoyl)", - "IUPAC": "(2R)-2-amino-6-(pentadecylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3Br", + "FULL_NAME": "(R)-3-amino-3-(3-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-Br))", + "IUPAC": "(3R)-3-amino-3-(3-bromophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 384.6050000000002, - "LOGP": 5.166100000000003, - "TPSA": 92.42, - "POPULARITY": 4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 244.08799999999997, + "LOGP": 1.9236000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 8.9, "PROTECTED": "TRUE", - "SMILES": "CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)O", - "INCHIKEY": "IWKZTTDNVPAHNP-HXUWFJFHSA-N" + "SMILES": "N[C@@H](c1(cccc(Br)c1))CC(=O)O", + "INCHIKEY": "RLYAXKJHJUXZOT-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "bAla_3SAlloc", - "FULL_NAME": "(R)-4-(allyloxy)-3-amino-4-oxobutanoic acid", - "IUPAC_CONDENSED": "D-Asp-Oallyl", - "IUPAC": "(3R)-3-amino-3-(((prop-2-en-1-yl)oxy)carbonyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3Br_4F", + "FULL_NAME": "(R)-3-Amino-3-(3-bromo-4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-Br,4-F))", + "IUPAC": "(3R)-3-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 173.16799999999998, - "LOGP": -0.4824000000000002, - "TPSA": 89.62000000000002, - "POPULARITY": 3.6, + "MOL_WT": 262.078, + "LOGP": 2.0627, + "TPSA": 63.32000000000001, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(=O)OCC=C)CC(=O)O", - "INCHIKEY": "KHIQYWBMJLMXHH-RXMQYKEDSA-N" + "SMILES": "N[C@@H](c1(ccc(F)c(Br)c1))CC(=O)O", + "INCHIKEY": "HTXYECRYAFLCAS-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-Glu_ODmab", - "FULL_NAME": "(R)-2-amino-5-(1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutoxy)-5-oxopentanoic acid", - "IUPAC_CONDENSED": "D-Glu(ODmab)", - "IUPAC": "(2R)-2-amino-4-(((1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl)oxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3Br_5F", + "FULL_NAME": "(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-Br,5-F))", + "IUPAC": "(3R)-3-amino-3-(3-bromo-5-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 353.41500000000013, - "LOGP": 1.9800999999999997, - "TPSA": 123.76, - "POPULARITY": 2.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 262.078, + "LOGP": 2.0627, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC(=O)OC(CC(C)C)=C1(C(=O)CC(C)(C)CC1=O))C(=O)O", - "INCHIKEY": "UJPHTRWPYMGLAC-LLVKDONJSA-N" + "SMILES": "N[C@@H](c1(cc(F)cc(Br)c1))CC(=O)O", + "INCHIKEY": "NLQSIYYNYUJEFN-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "D-aCbzGaba", - "FULL_NAME": "(R,E)-4-amino-5-((4-((1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)amino)benzyl)oxy)-5-oxopentanoic acid", - "IUPAC_CONDENSED": "D-aCbzGaba", - "IUPAC": "(4R)-4-amino-4-(((4-(((1E)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)amino)phenyl)methoxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3CF3", + "FULL_NAME": "(R)-3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-CF3))", + "IUPAC": "(3R)-3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 458.5550000000003, - "LOGP": 4.2417000000000025, - "TPSA": 139.28, - "POPULARITY": 2.5, + "MOL_WT": 233.18899999999994, + "LOGP": 2.1799, + "TPSA": 63.32000000000001, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(=O)OCc1ccc(/N=C(\\CC(C)C)C2=C(O)CC(C)(C)CC2=O)cc1)CCC(=O)O", - "INCHIKEY": "KWWLZERSYBBUCA-QPMDJBEASA-N" + "SMILES": "N[C@@H](c1(cccc(c1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "WZXBASRNQXYUIP-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Glu_OEt", - "FULL_NAME": "(S)-2-amino-5-ethoxy-5-oxopentanoic acid", - "IUPAC_CONDENSED": "Glu(OEt)", - "IUPAC": "(2S)-2-amino-4-(ethoxycarbonyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3CN", + "FULL_NAME": "(R)-3-amino-3-(3-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-CN))", + "IUPAC": "(3R)-3-amino-3-(3-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 175.18399999999997, - "LOGP": -0.25840000000000046, - "TPSA": 89.62000000000002, - "POPULARITY": 7.4, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 190.20199999999997, + "LOGP": 1.03278, + "TPSA": 87.11, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)OCC)C(=O)O", - "INCHIKEY": "XMQUEQJCYRFIQS-YFKPBYRVSA-N" + "SMILES": "N[C@@H](c1(cccc(C#N)c1))CC(=O)O", + "INCHIKEY": "RRUDIPCLABXNDE-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Lys_but2enoyl", - "FULL_NAME": "(E)-N6-(but-2-enoyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(but-2-enoyl)", - "IUPAC": "(2S)-2-amino-6-((1E)-prop-1-en-1-ylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3Cl", + "FULL_NAME": "(R)-3-amino-3-(3-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-Cl))", + "IUPAC": "(3R)-3-amino-3-(3-chlorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 214.26500000000001, - "LOGP": 0.26089999999999985, - "TPSA": 92.42, - "POPULARITY": 17.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 199.63699999999997, + "LOGP": 1.8145000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)/C=C/C)C(=O)O", - "INCHIKEY": "IZHPCCLNIDDVFG-NCJLJLRUSA-N" + "SMILES": "N[C@@H](c1(cccc(Cl)c1))CC(=O)O", + "INCHIKEY": "LIDRHPCWOYOBIZ-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Lys_Dabcyl", - "FULL_NAME": "(E)-N6-(4-((4-(dimethylamino)phenyl)diazenyl)benzoyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(Dabcyl)", - "IUPAC": "(E)-N6-(4-((4-(dimethylamino)phenyl)diazenyl)benzoyl)-L-lysine", + "PQ_SYMBOL": "bAla_3RPh_3F", + "FULL_NAME": "(R)-3-amino-3-(3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-F))", + "IUPAC": "(3R)-3-amino-3-(3-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 397.4790000000001, - "LOGP": 3.4800000000000013, - "TPSA": 120.38000000000001, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 183.18199999999996, + "LOGP": 1.3002000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 10.1, "PROTECTED": "TRUE", - "SMILES": "CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc2)cc1", - "INCHIKEY": "UVTCXMJECIVZIB-ZFZZVZNFSA-N" + "SMILES": "N[C@@H](c1(cccc(F)c1))CC(=O)O", + "INCHIKEY": "GZNJUJNKZBHINS-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Cys_PrNH2", - "FULL_NAME": "S-(3-aminopropyl)-L-cysteine", - "IUPAC_CONDENSED": "Cys(PrNH2)", - "IUPAC": "(2R)-2-amino-3-((3-aminopropyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3F_4Br", + "FULL_NAME": "(R)-3-Amino-3-(4-bromo-3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-F,4-Br))", + "IUPAC": "(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 178.25699999999998, - "LOGP": -0.5197, - "TPSA": 89.34, - "POPULARITY": 12.8, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 262.0779999999999, + "LOGP": 2.0627, + "TPSA": 63.32000000000001, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCCCN)C(=O)O", - "INCHIKEY": "KLGFHUHSBPGOAU-YFKPBYRVSA-N" + "SMILES": "N[C@@H](c1(ccc(Br)c(F)c1))CC(=O)O", + "INCHIKEY": "KQILRFRQSYLNIS-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Cys_2carboxyethyl", - "FULL_NAME": "S-(2-carboxyethyl)-L-cysteine", - "IUPAC_CONDENSED": "Cys(2-carboxyethyl)", - "IUPAC": "(2R)-2-amino-3-((3-hydroxy-3-oxopropyl)sulfanyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3I", + "FULL_NAME": "(3R)-3-amino-3-(3-iodophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-I))", + "IUPAC": "(3R)-3-amino-3-(3-iodophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 193.224, - "LOGP": -0.3938000000000004, - "TPSA": 100.62000000000002, - "POPULARITY": 12.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 291.088, + "LOGP": 1.7657000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CSCCC(=O)O)C(=O)O", - "INCHIKEY": "FBPINGSGHKXIQA-BYPYZUCNSA-N" + "SMILES": "N[C@@H](c1(cccc(I)c1))CC(=O)O", + "INCHIKEY": "ZBOWULRIADNEHR-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Phe_3OPh", - "FULL_NAME": "(S)-2-amino-3-(3-phenoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OPh)", - "IUPAC": "(2S)-2-amino-3-(3-phenoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3Me", + "FULL_NAME": "(R)-3-amino-3-(m-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-Me))", + "IUPAC": "(3R)-3-amino-3-(3-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 257.289, - "LOGP": 2.4333, - "TPSA": 72.55, - "POPULARITY": 6.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.4695200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cccc(Oc1(ccccc1))c2))C(=O)O", - "INCHIKEY": "CVEJYSBWVPCQMR-AWEZNQCLSA-N" + "SMILES": "N[C@@H](c1(cccc(C)c1))CC(=O)O", + "INCHIKEY": "HMLYKNGYKKJNLC-SECBINFHSA-N" }, { - "PQ_SYMBOL": "D-Tyr_2Me_5F", - "FULL_NAME": "(R)-2-amino-3-(3-fluoro-4-hydroxy-5-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(2-Me,5-F)", - "IUPAC": "(2R)-2-amino-3-(3-fluoro-4-hydroxy-5-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3NO2", + "FULL_NAME": "(R)-3-amino-3-(3-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-NO2))", + "IUPAC": "(3R)-3-amino-3-(3-nitrophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 213.20799999999997, - "LOGP": 0.79412, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 210.18899999999996, + "LOGP": 1.0693000000000001, + "TPSA": 106.46, + "POPULARITY": 7.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c1(cccc(c1)[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "SJBFILRQMRECCK-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "bAla_3RPh_3OH", + "FULL_NAME": "(R)-3-amino-3-(3-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-OH))", + "IUPAC": "(3R)-3-amino-3-(3-hydroxyphenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 181.19099999999995, + "LOGP": 0.8667, "TPSA": 83.55, - "POPULARITY": 2.9, + "POPULARITY": 9.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(C)c(O)c(F)c1))C(=O)O", - "INCHIKEY": "FPZCEHPJOPQTQD-MRVPVSSYSA-N" + "SMILES": "N[C@@H](c1(cccc(O)c1))CC(=O)O", + "INCHIKEY": "NYHNEKBZZXSUNO-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_3Br", - "FULL_NAME": "(S)-3-amino-4-(3-bromophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(3-Br))", - "IUPAC": "(3S)-3-amino-4-(3-bromophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3OMe", + "FULL_NAME": "(R)-3-amino-3-(3-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-OMe))", + "IUPAC": "(3R)-3-amino-3-(3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 258.11499999999995, - "LOGP": 1.7936, - "TPSA": 63.32000000000001, - "POPULARITY": 3.3, + "ANALOG": "X", + "MOL_WT": 195.21799999999996, + "LOGP": 1.1697, + "TPSA": 72.55, + "POPULARITY": 9.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(Br)c1))CC(=O)O", - "INCHIKEY": "RAIGQDRULUGHDH-VIFPVBQESA-N" + "SMILES": "N[C@@H](c1(cccc(OC)c1))CC(=O)O", + "INCHIKEY": "FGMPGCPZEOXEES-SECBINFHSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_3Me", - "FULL_NAME": "3-amino-3-(m-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(3-Me))", - "IUPAC": "3-amino-3-(3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_3OPh", + "FULL_NAME": "(r)-3-Amino-3-(3-phenoxy-phenyl)-propionic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(3-OPh))", + "IUPAC": "(3R)-3-amino-3-(3-phenoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 179.21899999999997, - "LOGP": 1.4695200000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 7.9, + "MOL_WT": 257.289, + "LOGP": 2.953400000000001, + "TPSA": 72.55, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "NC(c1(cccc(C)c1))CC(=O)O", - "INCHIKEY": "HMLYKNGYKKJNLC-UHFFFAOYSA-N" + "SMILES": "N[C@@H](c2(cccc(Oc1(ccccc1))c2))CC(=O)O", + "INCHIKEY": "DOHHGYXZPWMNKT-CQSZACIVSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_2F", - "FULL_NAME": "(S)-3-amino-3-(2-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2-F))", - "IUPAC": "(3S)-3-amino-3-(2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_4Br", + "FULL_NAME": "(R)-3-amino-3-(4-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(4-Br))", + "IUPAC": "(3R)-3-amino-3-(4-bromophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 183.18199999999996, - "LOGP": 1.3002000000000002, + "MOL_WT": 244.08799999999997, + "LOGP": 1.9236, "TPSA": 63.32000000000001, - "POPULARITY": 9.3, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1F))CC(=O)O", - "INCHIKEY": "RSCLTSJQAQBNCE-QMMMGPOBSA-N" + "SMILES": "N[C@@H](c1(ccc(Br)cc1))CC(=O)O", + "INCHIKEY": "RBOUYDUXPMAYMJ-MRVPVSSYSA-N" }, { "PQ_SYMBOL": "bAla_3RPh_4CF3", - "FULL_NAME": "(S)-3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "FULL_NAME": "(R)-3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", "IUPAC_CONDENSED": "bAla(3R-Ph(4-CF3))", - "IUPAC": "(3S)-3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC": "(3R)-3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", "MOL_WT": 233.18899999999994, "LOGP": 2.1799, "TPSA": 63.32000000000001, - "POPULARITY": 8.3, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(cc1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "ABDRZHVLIRZFQO-QMMMGPOBSA-N" + "SMILES": "N[C@@H](c1(ccc(cc1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "ABDRZHVLIRZFQO-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Glu_OFm", - "FULL_NAME": "(S)-5-((9H-fluoren-9-yl)methoxy)-2-amino-5-oxopentanoic acid", - "IUPAC_CONDENSED": "Glu(OFm)", - "IUPAC": "(2S)-2-amino-4-((((tricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-8-yl)methyl)oxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RPh_4CN", + "FULL_NAME": "(R)-3-amino-3-(4-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(4-CN))", + "IUPAC": "(3R)-3-amino-3-(4-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Glu", - "MOL_WT": 325.3640000000001, - "LOGP": 2.5342000000000002, - "TPSA": 89.62000000000002, - "POPULARITY": 4.3, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 190.20199999999997, + "LOGP": 1.03278, + "TPSA": 87.11, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)OCC3(c1(ccccc1c2(ccccc23))))C(=O)O", - "INCHIKEY": "NSLLCIQICDMDKC-KRWDZBQOSA-N" + "SMILES": "N[C@@H](c1(ccc(C#N)cc1))CC(=O)O", + "INCHIKEY": "JFPLLJRLBHIJPS-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Ser_OAla", - "FULL_NAME": "O-(L-alanyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Ala)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-aminoethylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_4Cl", + "FULL_NAME": "(R)-3-amino-3-(4-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(4-Cl))", + "IUPAC": "(3R)-3-amino-3-(4-chlorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 176.17199999999997, - "LOGP": -1.7112999999999987, - "TPSA": 115.64, - "POPULARITY": 8.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 199.63699999999997, + "LOGP": 1.8145000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@H](C)N)C(=O)O", - "INCHIKEY": "LUIRFVVZMTXCLG-IMJSIDKUSA-N" + "SMILES": "N[C@@H](c1(ccc(Cl)cc1))CC(=O)O", + "INCHIKEY": "BXGDBHAMTMMNTO-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Ser_OAsp", - "FULL_NAME": "(S)-3-amino-4-((S)-2-amino-2-carboxyethoxy)-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Ser(O-Asp)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-3-hydroxy-3-oxopropylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3RPh_4F", + "FULL_NAME": "(R)-3-amino-3-(4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(4-F))", + "IUPAC": "(3R)-3-amino-3-(4-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 220.18099999999998, - "LOGP": -2.256499999999998, - "TPSA": 152.94, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 183.18199999999996, + "LOGP": 1.3002000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)CC(=O)O)C(=O)O", - "INCHIKEY": "XEBMHEOSBKVUSV-IMJSIDKUSA-N" + "SMILES": "N[C@@H](c1(ccc(F)cc1))CC(=O)O", + "INCHIKEY": "CPGFMWPQXUXQRX-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Phe-Phe", - "FULL_NAME": "L-phenylalanyl-L-phenylalanine", - "IUPAC_CONDENSED": "Phe-Phe", - "IUPAC": "(2S)-2-((1S)-1-amino-2-phenylethylcarbonylamino)-3-phenylpropanoic acid", + "PQ_SYMBOL": "bAla_3RPh_4Me", + "FULL_NAME": "(R)-3-amino-3-(p-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(4-Me))", + "IUPAC": "(3R)-3-amino-3-(4-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 312.3690000000001, - "LOGP": 1.3684999999999987, - "TPSA": 92.42, - "POPULARITY": 12.6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.4695200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.8, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)Cc1(ccccc1))[C@@H](Cc2(ccccc2))C(=O)O", - "INCHIKEY": "GKZIWHRNKRBEOH-HOTGVXAUSA-N" + "SMILES": "N[C@@H](c1(ccc(C)cc1))CC(=O)O", + "INCHIKEY": "XPDAKEOBPKFUAH-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Phe-Gly", - "FULL_NAME": "L-phenylalanylglycine", - "IUPAC_CONDENSED": "Phe-Gly", - "IUPAC": "2-((1S)-1-amino-2-phenylethylcarbonylamino)acetic acid", + "PQ_SYMBOL": "bAla_3RPh_4NO2", + "FULL_NAME": "(R)-3-amino-3-(4-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(4-NO2))", + "IUPAC": "(3R)-3-amino-3-(4-nitrophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 222.244, - "LOGP": -0.24280000000000018, - "TPSA": 92.42, - "POPULARITY": 16.1, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 210.18899999999996, + "LOGP": 1.0693, + "TPSA": 106.46, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)Cc1(ccccc1))CC(=O)O", - "INCHIKEY": "GLUBLISJVJFHQS-VIFPVBQESA-N" + "SMILES": "N[C@@H](c1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "JVQPVKJZKRICRR-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Deg_g_gdivinyl", - "FULL_NAME": "2-amino-2-(but-3-en-1-yl)hex-5-enoic acid", - "IUPAC_CONDENSED": "Deg(g,g-divinyl)", - "IUPAC": "2-amino-2-(but-3-en-1-yl)hex-5-enoic acid", + "PQ_SYMBOL": "bAla_3RPh_4OMe", + "FULL_NAME": "(R)-3-amino-3-(4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Ph(4-OMe))", + "IUPAC": "(3R)-3-amino-3-(4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 183.25099999999998, - "LOGP": 1.7008999999999999, + "MOL_WT": 195.21799999999996, + "LOGP": 1.1697, + "TPSA": 72.55, + "POPULARITY": 11.4, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c1(ccc(OC)cc1))CC(=O)O", + "INCHIKEY": "NYTANCDDCQVQHG-SECBINFHSA-N" + }, + { + "PQ_SYMBOL": "bAla_3RPr", + "FULL_NAME": "(3R)-3-Aminohexanoic acid", + "IUPAC_CONDENSED": "bAla(3R-Pr)", + "IUPAC": "(3R)-3-aminohexanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.5884999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 3.9, + "POPULARITY": 14.9, "PROTECTED": "TRUE", - "SMILES": "NC(CCC=C)(CCC=C)C(=O)O", - "INCHIKEY": "DQTNLFHYEDUEGJ-UHFFFAOYSA-N" + "SMILES": "N[C@H](CCC)CC(=O)O", + "INCHIKEY": "YIJFIIXHVSHQEN-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "aMeNle_hex5enyl", - "FULL_NAME": "(S)-2-amino-2-methyldodec-11-enoic acid", - "IUPAC_CONDENSED": "aMeNle(hex-5-enyl)", - "IUPAC": "(2S)-2-amino-2-methyldodec-11-enoic acid", + "PQ_SYMBOL": "bAla_3Rallyl", + "FULL_NAME": "(R)-3-aminohex-5-enoic acid", + "IUPAC_CONDENSED": "bAla(3R-allyl)", + "IUPAC": "(3R)-3-aminohex-5-enoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 227.34799999999998, - "LOGP": 3.095200000000001, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 129.15900000000002, + "LOGP": 0.3645, "TPSA": 63.32000000000001, - "POPULARITY": 6.5, + "POPULARITY": 14.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(CCCCCCCCC=C)C(=O)O", - "INCHIKEY": "NIZDOMFZGSADGL-ZDUSSCGKSA-N" + "SMILES": "N[C@H](CC=C)CC(=O)O", + "INCHIKEY": "UEMNCMYSSFWTCS-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "bAla_3Sbenzhydryl", + "PQ_SYMBOL": "bAla_3Rbenzhydryl", "FULL_NAME": "(R)-3-amino-4,4-diphenylbutanoic acid", - "IUPAC_CONDENSED": "bAla(3S-benzhydryl)", + "IUPAC_CONDENSED": "bAla(3R-benzhydryl)", "IUPAC": "(3R)-3-amino-4,4-diphenylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", @@ -29978,394 +65178,362 @@ "MOL_WT": 255.31699999999998, "LOGP": 2.6205000000000007, "TPSA": 63.32000000000001, - "POPULARITY": 3.6, + "POPULARITY": 4.9, "PROTECTED": "TRUE", "SMILES": "N[C@@H](C(c1(ccccc1))c2(ccccc2))CC(=O)O", "INCHIKEY": "BMWWMUHNEWGJJH-CQSZACIVSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_3OH", - "FULL_NAME": "(S)-3-amino-3-(3-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3-OH))", - "IUPAC": "(3S)-3-amino-3-(3-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rbenzothiophen3yl", + "FULL_NAME": "(R)-3-amino-4-(benzo[b]thiophen-3-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-benzothiophen-3-yl)", + "IUPAC": "(3R)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 181.19099999999995, - "LOGP": 0.8667, - "TPSA": 83.55, - "POPULARITY": 9.1, + "ANALOG": "Phe", + "MOL_WT": 235.308, + "LOGP": 2.2458, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(O)c1))CC(=O)O", - "INCHIKEY": "NYHNEKBZZXSUNO-QMMMGPOBSA-N" + "SMILES": "N[C@H](Cc1(csc2(ccccc12)))CC(=O)O", + "INCHIKEY": "FGCYUNZSPGBIGH-SECBINFHSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_2OMe", - "FULL_NAME": "(R)-3-amino-3-(2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(2-OMe))", - "IUPAC": "(3R)-3-amino-3-(2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rbut3enyl", + "FULL_NAME": "(R)-3-Amino-hept-6-enoic acid", + "IUPAC_CONDENSED": "bAla(3R-but-3-enyl)", + "IUPAC": "(3R)-3-aminohept-6-enoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 195.21799999999996, - "LOGP": 1.1697, - "TPSA": 72.55, - "POPULARITY": 7.5, + "ANALOG": "Leu", + "MOL_WT": 143.186, + "LOGP": 0.7545999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 8.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1OC))CC(=O)O", - "INCHIKEY": "UAZGIQATDPCZHH-MRVPVSSYSA-N" + "SMILES": "N[C@H](CCC=C)CC(=O)O", + "INCHIKEY": "IAWLQRWQXWXELQ-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_4OMe", - "FULL_NAME": "(R)-3-amino-3-(4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(4-OMe))", - "IUPAC": "(3R)-3-amino-3-(4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RcHex", + "FULL_NAME": "(R)-3-Amino-3-cyclohexyl-propionic acid", + "IUPAC_CONDENSED": "bAla(3R-cHex)", + "IUPAC": "(3R)-3-amino-3-cyclohexylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 195.21799999999996, - "LOGP": 1.1697, - "TPSA": 72.55, - "POPULARITY": 11.3, + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 9.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(OC)cc1))CC(=O)O", - "INCHIKEY": "NYTANCDDCQVQHG-SECBINFHSA-N" + "SMILES": "N[C@@H](C1(CCCCC1))CC(=O)O", + "INCHIKEY": "XGRSAFKZAGGXJV-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_3CF3", - "FULL_NAME": "(R)-3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3-CF3))", - "IUPAC": "(3R)-3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RcHexEt", + "FULL_NAME": "bAla(3R-cHexEt)", + "IUPAC_CONDENSED": "bAla(3R-cHexEt)", + "IUPAC": "(3R)-3-amino-5-cyclohexylpentanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 233.18899999999994, - "LOGP": 2.1799, + "ANALOG": "Ala", + "MOL_WT": 199.29399999999998, + "LOGP": 2.1489, "TPSA": 63.32000000000001, - "POPULARITY": 8, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(c1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "WZXBASRNQXYUIP-MRVPVSSYSA-N" + "SMILES": "N[C@H](CCC1(CCCCC1))CC(=O)O", + "INCHIKEY": "ANWIUBCLJDRQEF-SNVBAGLBSA-N" }, { - "PQ_SYMBOL": "D-Asp_OEt", - "FULL_NAME": "(R)-2-amino-4-ethoxy-4-oxobutanoic acid", - "IUPAC_CONDENSED": "D-Asp(OEt)", - "IUPAC": "(2R)-2-amino-3-(ethoxycarbonyl)propanoic acid", + "PQ_SYMBOL": "bAla_3RcPent", + "FULL_NAME": "(3R)-3-Amino-3-cyclopentylpropanoic acid", + "IUPAC_CONDENSED": "bAla(3R-cPent)", + "IUPAC": "(3R)-3-amino-3-cyclopentylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 161.15699999999998, - "LOGP": -0.6484999999999999, - "TPSA": 89.62000000000002, - "POPULARITY": 7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 157.21300000000002, + "LOGP": 0.9785999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(=O)OCC)C(=O)O", - "INCHIKEY": "KALSWOYBXAHEKF-SCSAIBSYSA-N" + "SMILES": "N[C@@H](C1(CCCC1))CC(=O)O", + "INCHIKEY": "SPOIBOUMGDWHCR-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh_3F", - "FULL_NAME": "(2S,3S)-3-amino-3-(3-fluorophenyl)-2-hydroxypropanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(3-F))", - "IUPAC": "(2S,3S)-3-amino-3-(3-fluorophenyl)-2-hydroxypropanoic acid", + "PQ_SYMBOL": "bAla_3RcPr", + "FULL_NAME": "(R)-3-amino-3-cyclopropylpropanoic acid", + "IUPAC_CONDENSED": "bAla(3R-cPr)", + "IUPAC": "(3R)-3-amino-3-cyclopropylpropanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 199.18099999999998, - "LOGP": 0.2710000000000002, - "TPSA": 83.55, - "POPULARITY": 3.8, + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(F)c1))[C@H](O)C(=O)O", - "INCHIKEY": "XVPSWGNJNOSORO-YUMQZZPRSA-N" + "SMILES": "N[C@@H](C1(CC1))CC(=O)O", + "INCHIKEY": "IHWFMMMLMIDKCB-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "bAla_2SPh", - "FULL_NAME": "(S)-3-amino-2-phenylpropanoic acid", - "IUPAC_CONDENSED": "bAla(2S-Ph)", - "IUPAC": "(2S)-3-amino-2-phenylpropanoic acid", + "PQ_SYMBOL": "bAla_3Rfur2yl", + "FULL_NAME": "(R)-3-amino-3-(furan-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-fur-2-yl)", + "IUPAC": "(3R)-3-amino-3-(furan-2-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 165.19199999999995, - "LOGP": 0.8135000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 10.2, + "MOL_WT": 155.153, + "LOGP": 0.7541, + "TPSA": 76.46, + "POPULARITY": 7.8, "PROTECTED": "TRUE", - "SMILES": "NC[C@H](c1(ccccc1))C(=O)O", - "INCHIKEY": "LRCYAJZPDFSJPQ-MRVPVSSYSA-N" + "SMILES": "N[C@@H](c1(ccco1))CC(=O)O", + "INCHIKEY": "YIKVKIOGYSPIMP-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_4F", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-4-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,4-F)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rfurfuryl", + "FULL_NAME": "(R)-3-amino-4-(furan-2-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-furfuryl)", + "IUPAC": "(3R)-3-amino-4-(furan-2-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 217.62699999999998, - "LOGP": 1.4335000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 4.9, + "MOL_WT": 169.17999999999998, + "LOGP": 0.6240999999999999, + "TPSA": 76.46, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cc1Cl))C(=O)O", - "INCHIKEY": "BCUFAMXOPAUSIP-QMMMGPOBSA-N" + "SMILES": "N[C@H](Cc1(ccco1))CC(=O)O", + "INCHIKEY": "ZIAIKPBTLUWDMG-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "Phg_4Br", - "FULL_NAME": "(S)-2-amino-2-(4-bromophenyl)acetic acid", - "IUPAC_CONDENSED": "Phg(4-Br)", - "IUPAC": "(2S)-2-amino-2-(4-bromophenyl)acetic acid", + "PQ_SYMBOL": "bAla_3RiBu", + "FULL_NAME": "D-Beta3-Homoleucine", + "IUPAC_CONDENSED": "bAla(3R-iBu)", + "IUPAC": "(3R)-3-amino-5-methylhexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 230.06099999999998, - "LOGP": 1.5335, + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 5.2, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(Br)cc1))C(=O)O", - "INCHIKEY": "APLQICUORRMFHY-ZETCQYMHSA-N" + "SMILES": "N[C@H](CC(C)C)CC(=O)O", + "INCHIKEY": "MLYMSIKVLAPCAK-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "aMeS-Nip_3R", - "FULL_NAME": "(2S,3R)-2-methylpiperidine-3-carboxylic acid", - "IUPAC_CONDENSED": "aMe(S)-Nip(3R)", - "IUPAC": "(2S,3R)-2-methylpiperidine-3-carboxylic acid", + "PQ_SYMBOL": "bAla_3Risothiazol5yl_3Me", + "FULL_NAME": "(3R)-3-amino-3-(3-methyl-1,2-thiazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-isothiazol-5-yl(3-Me))", + "IUPAC": "(3R)-3-amino-3-(3-methylisothiazol-5-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.4591, - "TPSA": 49.33, - "POPULARITY": 6.8, + "ANALOG": "X", + "MOL_WT": 186.236, + "LOGP": 0.9260200000000001, + "TPSA": 76.21, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C)[C@@H](CCC1)C(=O)O", - "INCHIKEY": "LAWPBIIDJCWFFN-NTSWFWBYSA-N" + "SMILES": "N[C@@H](c1(cc(C)ns1))CC(=O)O", + "INCHIKEY": "QMZPZFVFLODXLS-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "aMeS-Nip_3S", - "FULL_NAME": "(2S,3S)-2-methylpiperidine-3-carboxylic acid", - "IUPAC_CONDENSED": "aMe(S)-Nip(3S)", - "IUPAC": "(2S,3S)-2-methylpiperidine-3-carboxylic acid", + "PQ_SYMBOL": "bAla_3Rnaphth1yl", + "FULL_NAME": "(R)-3-amino-3-(naphthalen-1-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-naphth-1-yl)", + "IUPAC": "(3R)-3-amino-3-(naphthalen-1-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.4591, - "TPSA": 49.33, - "POPULARITY": 10.4, + "ANALOG": "X", + "MOL_WT": 215.25199999999995, + "LOGP": 2.3143000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 8.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C)[C@H](CCC1)C(=O)O", - "INCHIKEY": "LAWPBIIDJCWFFN-WDSKDSINSA-N" + "SMILES": "N[C@@H](c2(cccc1(ccccc12)))CC(=O)O", + "INCHIKEY": "BIOQBKBTOAMMDG-GFCCVEGCSA-N" }, { - "PQ_SYMBOL": "bAla_3RMob", - "FULL_NAME": "(R)-3-amino-4-(4-methoxyphenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Mob)", - "IUPAC": "(3R)-3-amino-4-(4-methoxyphenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3Rnaphth1ylmethyl", + "FULL_NAME": "(R)-3-amino-4-(naphthalen-1-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-naphth-1-ylmethyl)", + "IUPAC": "(3R)-3-amino-4-(naphthalen-1-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 1.0396999999999998, - "TPSA": 72.55, - "POPULARITY": 11, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OC)cc1))CC(=O)O", - "INCHIKEY": "GQFFGGKZIKRIFE-SECBINFHSA-N" - }, - { - "PQ_SYMBOL": "D-Abu_tetrazol5yl", - "FULL_NAME": "(R)-2-amino-4-(2H-tetrazol-5-yl)butanoic acid", - "IUPAC_CONDENSED": "D-Abu(tetrazol-5-yl)", - "IUPAC": "(2R)-2-amino-4-(2H-tetrazol-5-yl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 171.16000000000003, - "LOGP": -1.4558000000000002, - "TPSA": 117.78000000000002, - "POPULARITY": 4.3, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(nn[nH]n1))C(=O)O", - "INCHIKEY": "DXFDIQNGJWQJGA-GSVOUGTGSA-N" - }, - { - "PQ_SYMBOL": "4-amino-cHex-1-CO2H_1s_4s", - "FULL_NAME": "(1s,4s)-4-aminocyclohexane-1-carboxylic acid", - "IUPAC_CONDENSED": "4-amino-cHex-1-CO2H(1s,4s)", - "IUPAC": "4-aminocyclohexane-1-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "delta", - "ANALOG": "Ala", - "MOL_WT": 143.186, - "LOGP": 0.5884999999999998, + "MOL_WT": 229.27899999999997, + "LOGP": 2.1843, "TPSA": 63.32000000000001, - "POPULARITY": 10.4, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1CC[C@H](CC1)C(=O)O", - "INCHIKEY": "DRNGLYHKYPNTEA-OLQVQODUSA-N" + "SMILES": "N[C@H](Cc1(cccc2(ccccc12)))CC(=O)O", + "INCHIKEY": "VEJIDCKYNSOIIN-GFCCVEGCSA-N" }, { - "PQ_SYMBOL": "Met_NH2", - "FULL_NAME": "S-(aminomethyl)-L-homocysteine", - "IUPAC_CONDENSED": "Met(NH2)", - "IUPAC": "(2S)-2-amino-4-(aminomethylsulfanyl)butanoic acid", + "PQ_SYMBOL": "bAla_3Rnaphth2yl", + "FULL_NAME": "(R)-3-Amino-3-(2-naphthyl)-propionic acid", + "IUPAC_CONDENSED": "bAla(3R-naphth-2-yl)", + "IUPAC": "(3R)-3-amino-3-(naphthalen-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 164.23000000000002, - "LOGP": -0.5622000000000003, - "TPSA": 89.34, - "POPULARITY": 6.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 215.25199999999995, + "LOGP": 2.3143000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCSCN)C(=O)O", - "INCHIKEY": "KYWBJGMQDJTVSN-BYPYZUCNSA-N" + "SMILES": "N[C@@H](c2(ccc1(ccccc1c2)))CC(=O)O", + "INCHIKEY": "JASNXOXPNZWQRV-GFCCVEGCSA-N" }, { - "PQ_SYMBOL": "bAla_3SEtNH2", - "FULL_NAME": "(S)-3,5-diaminopentanoic acid", - "IUPAC_CONDENSED": "bAla(3S-EtNH2)", - "IUPAC": "(3S)-3,5-diaminopentanoic acid", + "PQ_SYMBOL": "bAla_3Rnaphth2ylmethyl", + "FULL_NAME": "(R)-3-amino-4-(naphthalen-2-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-naphth-2-ylmethyl)", + "IUPAC": "(3R)-3-amino-4-(naphthalen-2-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 132.163, - "LOGP": -0.8628, - "TPSA": 89.34, - "POPULARITY": 8.1, + "ANALOG": "Phe", + "MOL_WT": 229.27899999999997, + "LOGP": 2.1843, + "TPSA": 63.32000000000001, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCN)CC(=O)O", - "INCHIKEY": "UOYNFMVJDVKLNJ-BYPYZUCNSA-N" + "SMILES": "N[C@H](Cc2(ccc1(ccccc1c2)))CC(=O)O", + "INCHIKEY": "WSVMIVFELRCSPA-CYBMUJFWSA-N" }, { - "PQ_SYMBOL": "bAla_3REtNH2", - "FULL_NAME": "(R)-3,5-diaminopentanoic acid", - "IUPAC_CONDENSED": "bAla(3R-EtNH2)", - "IUPAC": "(3R)-3,5-diaminopentanoic acid", + "PQ_SYMBOL": "bAla_3Rpentyl", + "FULL_NAME": "(R)-3-Aminooctanoic acid", + "IUPAC_CONDENSED": "bAla(3R-pentyl)", + "IUPAC": "(3R)-3-aminooctanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 132.163, - "LOGP": -0.8628, - "TPSA": 89.34, - "POPULARITY": 12.2, + "ANALOG": "Leu", + "MOL_WT": 159.229, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 12.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCN)CC(=O)O", - "INCHIKEY": "UOYNFMVJDVKLNJ-SCSAIBSYSA-N" + "SMILES": "N[C@H](CCCCC)CC(=O)O", + "INCHIKEY": "FYHHDJRMDOBZJF-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "D-Tyr_35diBr", - "FULL_NAME": "(R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Tyr(3,5-diBr)", - "IUPAC": "(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rprop2ynyl", + "FULL_NAME": "(3R)-3-aminohex-5-ynoic acid", + "IUPAC_CONDENSED": "bAla(3R-prop-2-ynyl)", + "IUPAC": "(3R)-3-aminohex-5-ynoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 338.98300000000006, - "LOGP": 1.8716000000000002, - "TPSA": 83.55, - "POPULARITY": 7.1, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 127.14299999999997, + "LOGP": -0.18829999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(Br)c(O)c(Br)c1))C(=O)O", - "INCHIKEY": "COESHZUDRKCEPA-SSDOTTSWSA-N" + "SMILES": "N[C@H](CC#C)CC(=O)O", + "INCHIKEY": "DWFMCQGMVSIJBN-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "D-Phe_4MeSO3H", - "FULL_NAME": "(R)-2-amino-3-(4-(sulfomethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(4-MeSO3H)", - "IUPAC": "(2R)-2-amino-3-(4-(sulfomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rpyrazol4yl_1Me_3Br", + "FULL_NAME": "(3R)-3-amino-3-(3-bromo-1-methyl-1H-pyrazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-pyrazol-4-yl(1-Me,3-Br))", + "IUPAC": "(3R)-3-amino-3-(3-bromo-1-methyl-1H-pyrazol-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 259.28299999999996, - "LOGP": 0.028800000000000048, - "TPSA": 117.69000000000001, - "POPULARITY": 3.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 248.07999999999998, + "LOGP": 0.6570999999999998, + "TPSA": 81.14, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)CS(=O)(=O)O))C(=O)O", - "INCHIKEY": "ICCZHONAEMZRSG-SECBINFHSA-N" + "SMILES": "N[C@@H](c1(cn(C)nc1Br))CC(=O)O", + "INCHIKEY": "QTPMEZKCDYYJLT-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "D-aMeNle_hex5enyl", - "FULL_NAME": "(R)-2-amino-2-methyldodec-11-enoic acid", - "IUPAC_CONDENSED": "D-aMeNle(hex-5-enyl)", - "IUPAC": "(2R)-2-amino-2-methyldodec-11-enoic acid", + "PQ_SYMBOL": "bAla_3Rpyrazol5yl_1Me_3Br", + "FULL_NAME": "(3R)-3-amino-3-(3-bromo-1-methyl-1H-pyrazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-pyrazol-5-yl(1-Me,3-Br))", + "IUPAC": "(3R)-3-amino-3-(3-bromo-1-methyl-1H-pyrazol-5-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 227.34799999999998, - "LOGP": 3.095200000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 5.1, + "MOL_WT": 248.07999999999998, + "LOGP": 0.6571, + "TPSA": 81.14, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCCCCCCCC=C)C(=O)O", - "INCHIKEY": "NIZDOMFZGSADGL-CYBMUJFWSA-N" + "SMILES": "N[C@@H](c1(cc(Br)nn1C))CC(=O)O", + "INCHIKEY": "UKWSVPLSYFXBFJ-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "Ser_iPr", - "FULL_NAME": "O-isopropyl-L-serine", - "IUPAC_CONDENSED": "Ser(iPr)", - "IUPAC": "(2S)-2-amino-3-isopropoxypropanoic acid", + "PQ_SYMBOL": "bAla_3Rpyrid2yl_5Br", + "FULL_NAME": "(3R)-3-amino-3-(5-bromopyridin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-pyrid-2-yl(5-Br))", + "IUPAC": "(3R)-3-amino-3-(5-bromopyridin-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 147.17399999999998, - "LOGP": -0.17670000000000036, - "TPSA": 72.55, - "POPULARITY": 8.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 245.07599999999996, + "LOGP": 1.3186, + "TPSA": 76.21, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(C)C)C(=O)O", - "INCHIKEY": "RWPNRIDPFQODSJ-YFKPBYRVSA-N" + "SMILES": "N[C@@H](c1(ccc(Br)cn1))CC(=O)O", + "INCHIKEY": "FARVNIMLDDARND-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "Asp-AMC", - "FULL_NAME": "(S)-3-amino-4-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Asp-AMC", - "IUPAC": "(3S)-3-amino-3-((5-methyl-3-oxo-2-oxabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-9-yl)carbamoyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rpyrid3yl", + "FULL_NAME": "(R)-3-amino-3-(pyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-pyrid-3-yl)", + "IUPAC": "(3R)-3-amino-3-(pyridin-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 290.275, - "LOGP": 0.84192, - "TPSA": 122.63000000000001, - "POPULARITY": 3.5, + "MOL_WT": 166.17999999999998, + "LOGP": 0.5561, + "TPSA": 76.21, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)Nc2(ccc1(c(C)cc(=O)oc1c2)))CC(=O)O", - "INCHIKEY": "AAGPGZSFBVEQMU-JTQLQIEISA-N" + "SMILES": "N[C@@H](c1(cccnc1))CC(=O)O", + "INCHIKEY": "QOTCEJINJFHMLO-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "Pro-Gly", - "FULL_NAME": "(S)-prolylglycine", - "IUPAC_CONDENSED": "Pro-Gly", - "IUPAC": "2-((2S)-pyrrolidin-2-ylcarbonylamino)acetic acid", + "PQ_SYMBOL": "bAla_3Rpyrid3yl_5Br", + "FULL_NAME": "(3R)-3-amino-3-(5-bromopyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-pyrid-3-yl(5-Br))", + "IUPAC": "(3R)-3-amino-3-(5-bromopyridin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 172.18400000000003, - "LOGP": -1.0607999999999995, - "TPSA": 78.43, - "POPULARITY": 17.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 245.07599999999996, + "LOGP": 1.3186000000000002, + "TPSA": 76.21, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H]1(CCCN1))CC(=O)O", - "INCHIKEY": "RNKSNIBMTUYWSH-YFKPBYRVSA-N" + "SMILES": "N[C@@H](c1(cncc(Br)c1))CC(=O)O", + "INCHIKEY": "FDBHAXKSSQPQMA-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_34diF", - "FULL_NAME": "(R)-3-amino-4-(3,4-difluorophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(3,4-diF))", - "IUPAC": "(3R)-3-amino-4-(3,4-difluorophenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3Rpyrid3yl_6OMe", + "FULL_NAME": "(R)-3-amino-3-(6-methoxypyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-pyrid-3-yl(6-OMe))", + "IUPAC": "(3R)-3-amino-3-(6-methoxypyridin-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999996, - "LOGP": 1.3093000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 9.9, + "ANALOG": "X", + "MOL_WT": 196.206, + "LOGP": 0.5647, + "TPSA": 85.44000000000001, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(F)c(F)c1))CC(=O)O", - "INCHIKEY": "LYHJWUKHUZUWDC-SSDOTTSWSA-N" + "SMILES": "N[C@@H](c1(ccc(OC)nc1))CC(=O)O", + "INCHIKEY": "JWSDJSZHYFNBEN-SSDOTTSWSA-N" }, { "PQ_SYMBOL": "bAla_3Rpyrid3ylmethyl", @@ -30394,207 +65562,175 @@ "MOL_WT": 180.20699999999997, "LOGP": 0.4261000000000001, "TPSA": 76.21, - "POPULARITY": 3.6, + "POPULARITY": 4.9, "PROTECTED": "TRUE", "SMILES": "N[C@H](Cc1(ccncc1))CC(=O)O", "INCHIKEY": "HPMMXBBRJNNDBV-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_2CF3", - "FULL_NAME": "(R)-3-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(2-CF3))", - "IUPAC": "(3R)-3-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RsBu_R", + "FULL_NAME": "(3R,4R)-3-amino-4-methylhexanoic acid", + "IUPAC_CONDENSED": "bAla(3R-sBu(R))", + "IUPAC": "(3R,4R)-3-amino-4-methylhexanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999992, - "LOGP": 2.0499, + "ANALOG": "Ile", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 3.6, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1C(F)(F)F))CC(=O)O", - "INCHIKEY": "VPYQIUMVXMMGSD-MRVPVSSYSA-N" + "SMILES": "N[C@@H]([C@H](C)CC)CC(=O)O", + "INCHIKEY": "JHEDYGILOIBOTL-PHDIDXHHSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_3CF3", - "FULL_NAME": "(R)-3-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(3-CF3))", - "IUPAC": "(3R)-3-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RsBu_S", + "FULL_NAME": "L-beta-Homoisoleucine", + "IUPAC_CONDENSED": "bAla(3R-sBu(S))", + "IUPAC": "(3R,4S)-3-amino-4-methylhexanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999992, - "LOGP": 2.0499, + "ANALOG": "Ile", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 4, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cccc(c1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "UUVNRBNPVFBPTH-SECBINFHSA-N" - }, - { - "PQ_SYMBOL": "bAla_3RBn_2CN", - "FULL_NAME": "(R)-3-amino-4-(2-cyanophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(2-CN))", - "IUPAC": "(3R)-3-amino-4-(2-(nitrilomethyl)phenyl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999996, - "LOGP": 0.9027800000000001, - "TPSA": 87.11, - "POPULARITY": 3.3, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1C#N))CC(=O)O", - "INCHIKEY": "VAIQDFORVKLNPH-SNVBAGLBSA-N" - }, - { - "PQ_SYMBOL": "bAla_3Spyrid3ylmethyl", - "FULL_NAME": "(S)-3-amino-4-(pyridin-3-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-pyrid-3-ylmethyl)", - "IUPAC": "(3S)-3-amino-4-(pyridin-3-yl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 180.20699999999997, - "LOGP": 0.4261000000000001, - "TPSA": 76.21, - "POPULARITY": 3.7, + "POPULARITY": 24.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccnc1))CC(=O)O", - "INCHIKEY": "OODABKPTGCZGHL-QMMMGPOBSA-N" + "SMILES": "N[C@@H]([C@@H](C)CC)CC(=O)O", + "INCHIKEY": "JHEDYGILOIBOTL-NTSWFWBYSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_2CF3", - "FULL_NAME": "(S)-3-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(2-CF3))", - "IUPAC": "(3S)-3-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3RtBu", + "FULL_NAME": "(R)-3-Amino-4,4-dimethylpentanoic acid", + "IUPAC_CONDENSED": "bAla(3R-tBu)", + "IUPAC": "(3R)-3-amino-4,4-dimethylpentanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999992, - "LOGP": 2.0499, + "ANALOG": "Val", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 3, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C(F)(F)F))CC(=O)O", - "INCHIKEY": "VPYQIUMVXMMGSD-QMMMGPOBSA-N" + "SMILES": "N[C@@H](C(C)(C)C)CC(=O)O", + "INCHIKEY": "MIMSUZKTGRXZNZ-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_3CF3", - "FULL_NAME": "(S)-3-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(3-CF3))", - "IUPAC": "(3S)-3-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3Rthiazol2yl", + "FULL_NAME": "(3R)-3-amino-3-(1,3-thiazol-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-thiazol-2-yl)", + "IUPAC": "(3R)-3-amino-3-(thiazol-2-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999992, - "LOGP": 2.0499, - "TPSA": 63.32000000000001, - "POPULARITY": 5.4, + "ANALOG": "X", + "MOL_WT": 172.209, + "LOGP": 0.6176000000000001, + "TPSA": 76.21, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "UUVNRBNPVFBPTH-VIFPVBQESA-N" + "SMILES": "N[C@@H](c1(nccs1))CC(=O)O", + "INCHIKEY": "RYXFYJOVBFTPTP-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "bAla_3RMeNH2", - "FULL_NAME": "(S)-3,4-diaminobutanoic acid", - "IUPAC_CONDENSED": "bAla(3R-MeNH2)", - "IUPAC": "(3S)-3,4-diaminobutanoic acid", + "PQ_SYMBOL": "bAla_3Rthiazol2yl_5Br", + "FULL_NAME": "(3R)-3-amino-3-(5-bromo-1,3-thiazol-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-thiazol-2-yl(5-Br))", + "IUPAC": "(3R)-3-amino-3-(5-bromothiazol-2-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 118.13599999999998, - "LOGP": -1.2529, - "TPSA": 89.34, - "POPULARITY": 15, + "MOL_WT": 251.10499999999996, + "LOGP": 1.3801000000000003, + "TPSA": 76.21, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CN)CC(=O)O", - "INCHIKEY": "XQKAYTBBWLDCBB-VKHMYHEASA-N" + "SMILES": "N[C@@H](c1(ncc(Br)s1))CC(=O)O", + "INCHIKEY": "INHMQMVQKLVSSP-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "Ac6c_EtOH", - "FULL_NAME": "8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid", - "IUPAC_CONDENSED": "Ac6c(EtOH)", - "IUPAC": "8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid", + "PQ_SYMBOL": "bAla_3Rthiazol4yl", + "FULL_NAME": "(3R)-3-amino-3-(1,3-thiazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-thiazol-4-yl)", + "IUPAC": "(3R)-3-amino-3-(thiazol-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 201.22199999999998, - "LOGP": 0.0855999999999994, - "TPSA": 81.78, - "POPULARITY": 5, + "MOL_WT": 172.209, + "LOGP": 0.6175999999999999, + "TPSA": 76.21, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "NC2(CCC1(OCCO1)CC2)C(=O)O", - "INCHIKEY": "HIIFALCQUKTUHB-UHFFFAOYSA-N" + "SMILES": "N[C@@H](c1(cscn1))CC(=O)O", + "INCHIKEY": "KUFBSYVFRLJHQT-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_23diOMe", - "FULL_NAME": "(S)-3-amino-3-(2,3-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(2,3-diOMe))", - "IUPAC": "(3S)-3-amino-3-(2,3-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rthien2yl", + "FULL_NAME": "(R)-3-amino-3-(thiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-thien-2-yl)", + "IUPAC": "(3R)-3-amino-3-(thiophen-2-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 225.24399999999994, - "LOGP": 1.1783000000000001, - "TPSA": 81.78, - "POPULARITY": 6.3, + "MOL_WT": 171.221, + "LOGP": 1.2226000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 9.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(OC)c1OC))CC(=O)O", - "INCHIKEY": "XZFWLSJPXJTSMZ-QMMMGPOBSA-N" + "SMILES": "N[C@@H](c1(cccs1))CC(=O)O", + "INCHIKEY": "GYAYLYLPTPXESE-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_34diOMe", - "FULL_NAME": "(S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3,4-diOMe))", - "IUPAC": "(3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rthien2yl_5Br", + "FULL_NAME": "(3R)-3-Amino-3-(5-bromothiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-thien-2-yl(5-Br))", + "IUPAC": "(3R)-3-amino-3-(5-bromothiophen-2-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 225.24399999999997, - "LOGP": 1.1783000000000001, - "TPSA": 81.78, - "POPULARITY": 6.8, + "MOL_WT": 250.11699999999996, + "LOGP": 1.9851, + "TPSA": 63.32000000000001, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(OC)c(OC)c1))CC(=O)O", - "INCHIKEY": "FGCXSFRGPCUBPW-QMMMGPOBSA-N" + "SMILES": "N[C@@H](c1(ccc(Br)s1))CC(=O)O", + "INCHIKEY": "ULEZVSZRHZKPRW-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "bAla_3RPh_35diOMe", - "FULL_NAME": "(S)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Ph(3,5-diOMe))", - "IUPAC": "(3S)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rthien2yl_5Me", + "FULL_NAME": "(3R)-3-amino-3-(5-methylthiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3R-thien-2-yl(5-Me))", + "IUPAC": "(3R)-3-amino-3-(5-methylthiophen-2-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 225.24399999999997, - "LOGP": 1.1783000000000001, - "TPSA": 81.78, - "POPULARITY": 7, + "MOL_WT": 185.24799999999996, + "LOGP": 1.53102, + "TPSA": 63.32000000000001, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cc(OC)cc(OC)c1))CC(=O)O", - "INCHIKEY": "HUPNLRFWWQFWCS-JTQLQIEISA-N" + "SMILES": "N[C@@H](c1(ccc(C)s1))CC(=O)O", + "INCHIKEY": "RQUGFBQKYPDSSM-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_34diOMe", - "FULL_NAME": "(R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(3,4-diOMe))", - "IUPAC": "(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rthien2ylmethyl", + "FULL_NAME": "(R)-3-amino-4-(thiophen-2-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-thien-2-ylmethyl)", + "IUPAC": "(3R)-3-amino-4-(thiophen-2-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 225.24399999999997, - "LOGP": 1.1783000000000001, - "TPSA": 81.78, - "POPULARITY": 7.9, + "ANALOG": "Phe", + "MOL_WT": 185.24799999999996, + "LOGP": 1.0926, + "TPSA": 63.32000000000001, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(OC)c(OC)c1))CC(=O)O", - "INCHIKEY": "FGCXSFRGPCUBPW-MRVPVSSYSA-N" + "SMILES": "N[C@@H](Cc1(cccs1))CC(=O)O", + "INCHIKEY": "LRHQHHDPWZCVTR-LURJTMIESA-N" }, { - "PQ_SYMBOL": "bAla_3Sthien3yl", + "PQ_SYMBOL": "bAla_3Rthien3yl", "FULL_NAME": "(R)-3-amino-3-(thiophen-3-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-thien-3-yl)", + "IUPAC_CONDENSED": "bAla(3R-thien-3-yl)", "IUPAC": "(3R)-3-amino-3-(thiophen-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", @@ -30602,9209 +65738,9769 @@ "MOL_WT": 171.22099999999998, "LOGP": 1.2226000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "POPULARITY": 7.5, "PROTECTED": "TRUE", "SMILES": "N[C@@H](c1(ccsc1))CC(=O)O", "INCHIKEY": "UPDVATYZQLTZOZ-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "bAla_3SPh_4CN", - "FULL_NAME": "(R)-3-amino-3-(4-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Ph(4-CN))", - "IUPAC": "(3R)-3-amino-3-(4-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Rthien3ylmethyl", + "FULL_NAME": "(R)-3-amino-4-(thiophen-3-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3R-thien-3-ylmethyl)", + "IUPAC": "(3R)-3-amino-4-(thiophen-3-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 190.20199999999997, - "LOGP": 1.03278, - "TPSA": 87.11, - "POPULARITY": 7.4, + "ANALOG": "Phe", + "MOL_WT": 185.24799999999996, + "LOGP": 1.0926, + "TPSA": 63.32000000000001, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(C#N)cc1))CC(=O)O", - "INCHIKEY": "JFPLLJRLBHIJPS-SECBINFHSA-N" + "SMILES": "N[C@H](Cc1(ccsc1))CC(=O)O", + "INCHIKEY": "AZWUDBISUBOQFK-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "NMe-Hcy", - "FULL_NAME": "methyl-L-homocysteine", - "IUPAC_CONDENSED": "Me-Hcy", - "IUPAC": "(2S)-2-(methylamino)-4-sulfanylbutanoic acid", + "PQ_SYMBOL": "bAla_3S1_3benzodioxol5yl", + "FULL_NAME": "(S)-3-Amino-3-benzo[1,3]dioxol-5-yl-propionic acid", + "IUPAC_CONDENSED": "bAla(3S-1,3-benzodioxol-5-yl)", + "IUPAC": "(3S)-3-amino-3-(7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 149.215, - "LOGP": -0.02110000000000012, - "TPSA": 49.33, - "POPULARITY": 14.1, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 209.20099999999996, + "LOGP": 0.8898000000000001, + "TPSA": 81.78, + "POPULARITY": 7.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCS)C(=O)O", - "INCHIKEY": "PHMDDWYPVDXMNL-BYPYZUCNSA-N" + "SMILES": "N[C@H](c2(ccc1(OCOc1c2)))CC(=O)O", + "INCHIKEY": "DJWMFJZOSZPAHI-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ser-Gly", - "FULL_NAME": "L-serylglycine", - "IUPAC_CONDENSED": "Ser-Gly", - "IUPAC": "2-((1S)-1-amino-2-hydroxyethylcarbonylamino)acetic acid", + "PQ_SYMBOL": "bAla_3SBn", + "FULL_NAME": "L-beta-Homophenylalanine", + "IUPAC_CONDENSED": "bAla(3S-Bn)", + "IUPAC": "(3S)-3-amino-4-phenylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 162.145, - "LOGP": -2.4932, - "TPSA": 112.65000000000002, - "POPULARITY": 14.9, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 179.21899999999994, + "LOGP": 1.0311000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 11.7, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)CO)CC(=O)O", - "INCHIKEY": "WOUIMBGNEUWXQG-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(ccccc1))CC(=O)O", + "INCHIKEY": "OFVBLKINTLPEGH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_CF2PO3", - "FULL_NAME": "(S)-2-amino-4,4-difluoro-4-phosphonobutanoic acid", - "IUPAC_CONDENSED": "Ala(CF2PO3)", - "IUPAC": "(2S)-2-amino-4-(dihydroxyphosphoryl)-4,4-difluorobutanoic acid", + "PQ_SYMBOL": "bAla_3SBn_23_45_6pentaF", + "FULL_NAME": "(S)-3-amino-4-(perfluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2,3,4,5,6-pentaF))", + "IUPAC": "(3S)-3-amino-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 219.08, - "LOGP": -0.4411000000000002, - "TPSA": 120.85000000000001, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 269.1689999999999, + "LOGP": 1.7266000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(F)(F)P(=O)(O)O)C(=O)O", - "INCHIKEY": "NIZXHJQYBQHCBB-REOHCLBHSA-N" + "SMILES": "N[C@@H](Cc1(c(F)c(F)c(F)c(F)c1F))CC(=O)O", + "INCHIKEY": "IBSVXBXKRWGCRU-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Pip_4ROH", - "FULL_NAME": "(2S,4R)-4-hydroxypiperidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pip(4R-OH)", - "IUPAC": "(2S,4R)-4-hydroxypiperidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3SBn_24_5triF", + "FULL_NAME": "(S)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2,4,5-triF))", + "IUPAC": "(3S)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 145.15800000000002, - "LOGP": -0.8161000000000005, - "TPSA": 69.56, - "POPULARITY": 9.1, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 233.18899999999996, + "LOGP": 1.4484000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](O)CC1)C(=O)O", - "INCHIKEY": "KRHNXNZBLHHEIU-UHNVWZDZSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)c(F)cc1F))CC(=O)O", + "INCHIKEY": "KEFQQJVYCWLKPL-LURJTMIESA-N" }, { - "PQ_SYMBOL": "bAla_3Spyrid3yl_6OMe", - "FULL_NAME": "(R)-3-amino-3-(6-methoxypyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3S-pyrid-3-yl(6-OMe))", - "IUPAC": "(3R)-3-amino-3-(6-methoxypyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_24diCl", + "FULL_NAME": "(S)-3-amino-4-(2,4-dichlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2,4-diCl))", + "IUPAC": "(3S)-3-amino-4-(2,4-dichlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 196.206, - "LOGP": 0.5647, - "TPSA": 85.44000000000001, - "POPULARITY": 5.7, + "ANALOG": "Phe", + "MOL_WT": 248.10899999999998, + "LOGP": 2.3379000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(OC)nc1))CC(=O)O", - "INCHIKEY": "JWSDJSZHYFNBEN-SSDOTTSWSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1Cl))CC(=O)O", + "INCHIKEY": "TYJLKWUTGBOOBY-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-Phe_3OMe", - "FULL_NAME": "(S)-3-(3-methoxyphenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-Phe(3-OMe)", - "IUPAC": "(2S)-3-(3-methoxyphenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_24diF", + "FULL_NAME": "(S)-3-Amino-4-(2,4-difluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2,4-diF))", + "IUPAC": "(3S)-3-amino-4-(2,4-difluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9102999999999997, - "TPSA": 58.56, - "POPULARITY": 9.5, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 215.19899999999996, + "LOGP": 1.3093000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(cccc(OC)c1))C(=O)O", - "INCHIKEY": "RNUIQGOLKGPNOE-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1F))CC(=O)O", + "INCHIKEY": "UJSFLDYTZWFWMS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-Asp_OMe", - "FULL_NAME": "(S)-4-methoxy-2-(methylamino)-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Me-Asp(OMe)", - "IUPAC": "(2S)-3-(methoxycarbonyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_2Br", + "FULL_NAME": "(3S)-3-amino-4-(2-bromophenyl)butanoic Acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2-Br))", + "IUPAC": "(3S)-3-amino-4-(2-bromophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 161.15699999999998, - "LOGP": -0.7778999999999998, - "TPSA": 75.63, - "POPULARITY": 7.4, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.7936000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CC(=O)OC)C(=O)O", - "INCHIKEY": "BNXGGDPUVJSMJV-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1Br))CC(=O)O", + "INCHIKEY": "GKIOKKDLKBJXIS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh_2OMe", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(2-OMe))", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_2CF3", + "FULL_NAME": "(S)-3-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2-CF3))", + "IUPAC": "(3S)-3-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 211.21699999999998, - "LOGP": 0.14050000000000007, - "TPSA": 92.78000000000002, - "POPULARITY": 3.2, + "ANALOG": "Phe", + "MOL_WT": 247.21599999999992, + "LOGP": 2.0499, + "TPSA": 63.32000000000001, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1OC))[C@@H](O)C(=O)O", - "INCHIKEY": "GVANXUOIKFVRKN-RKDXNWHRSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C(F)(F)F))CC(=O)O", + "INCHIKEY": "VPYQIUMVXMMGSD-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_4POOMe2", - "FULL_NAME": "(S)-2-amino-3-(4-((dimethoxyphosphoryl)oxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-PO(OMe)2)", - "IUPAC": "(2S)-2-amino-3-(4-((dimethoxyphosphoryl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_2CN", + "FULL_NAME": "(S)-3-amino-4-(2-cyanophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2-CN))", + "IUPAC": "(3S)-3-amino-4-(2-(nitrilomethyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 289.224, - "LOGP": 1.4207, - "TPSA": 108.08, - "POPULARITY": 7.2, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 204.22899999999996, + "LOGP": 0.9027800000000001, + "TPSA": 87.11, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OP(=O)(OC)OC)cc1))C(=O)O", - "INCHIKEY": "HESLJQBDDBJJQQ-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C#N))CC(=O)O", + "INCHIKEY": "VAIQDFORVKLNPH-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "3-amino-47-dioxo-octahydropyrrolo32-cpyridine3S3aS6S7aS-6-CH2CO2H", - "FULL_NAME": "2-((3S,3aS,6S,7aS)-3-amino-4,7-dioxooctahydro-1H-pyrrolo[3,2-c]pyridin-6-yl)acetic acid", - "IUPAC_CONDENSED": "3-amino-4,7-dioxo-octahydropyrrolo[3,2-c]pyridine(3S,3aS,6S,7aS)-6-CH2CO2H", - "IUPAC": "2-((1S,4S,6S,9S)-9-amino-2,5-dioxo-3,7-diazabicyclo[4.3.0]nonan-4-yl)acetic acid", + "PQ_SYMBOL": "bAla_3SBn_2Cl", + "FULL_NAME": "(S)-3-amino-4-(2-chlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2-Cl))", + "IUPAC": "(3S)-3-amino-4-(2-chlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 227.22, - "LOGP": -2.556099999999997, - "TPSA": 121.52, - "POPULARITY": 3.7, + "ANALOG": "Phe", + "MOL_WT": 213.66399999999993, + "LOGP": 1.6845, + "TPSA": 63.32000000000001, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N2[C@H](C(=O)[C@H]1(NC[C@@H](N)[C@@H]1C2=O))CC(=O)O", - "INCHIKEY": "VNXMBHCKFNDMEK-HBGVPEAKSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1Cl))CC(=O)O", + "INCHIKEY": "URIOIHMVAXZFMB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_4POOMe2", - "FULL_NAME": "(R)-2-amino-3-(4-((dimethoxyphosphoryl)oxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(4-PO(OMe)2)", - "IUPAC": "(2R)-2-amino-3-(4-((dimethoxyphosphoryl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_2F", + "FULL_NAME": "(S)-3-amino-4-(2-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2-F))", + "IUPAC": "(3S)-3-amino-4-(2-fluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 289.224, - "LOGP": 1.4207, - "TPSA": 108.08, - "POPULARITY": 4.5, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.1702000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OP(=O)(OC)OC)cc1))C(=O)O", - "INCHIKEY": "HESLJQBDDBJJQQ-SNVBAGLBSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1F))CC(=O)O", + "INCHIKEY": "CTZJKXPNBFSWAK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "aBuNH2Gaba", - "FULL_NAME": "(S)-4,8-diaminooctanoic acid", - "IUPAC_CONDENSED": "aBuNH2Gaba", - "IUPAC": "(4S)-4,8-diaminooctanoic acid", + "PQ_SYMBOL": "bAla_3SBn_2Me", + "FULL_NAME": "(S)-3-Amino-4-(o-tolyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(2-Me))", + "IUPAC": "(3S)-3-amino-4-(2-methylphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Lys", - "MOL_WT": 174.244, - "LOGP": 0.30749999999999944, - "TPSA": 89.34, - "POPULARITY": 7.6, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.33952, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCN)CCC(=O)O", - "INCHIKEY": "PJBIRKFNLCOMSB-ZETCQYMHSA-N" + "SMILES": "N[C@@H](Cc1(ccccc1C))CC(=O)O", + "INCHIKEY": "PBGLTHUKEHCADU-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "2-amino-Ac5c_1S_2R", - "FULL_NAME": "(1S,2R)-2-aminocyclopentane-1-carboxylic acid", - "IUPAC_CONDENSED": "2-amino-Ac5c(1S,2R)", - "IUPAC": "(1S,2R)-2-aminocyclopentanecarboxylic acid", + "PQ_SYMBOL": "bAla_3SBn_34diCl", + "FULL_NAME": "(S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(3,4-diCl))", + "IUPAC": "(3S)-3-amino-4-(3,4-dichlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, + "ANALOG": "Phe", + "MOL_WT": 248.10899999999998, + "LOGP": 2.3379000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 8.9, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1[C@H](CCC1)C(=O)O", - "INCHIKEY": "JWYOAMOZLZXDER-CRCLSJGQSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)c(Cl)c1))CC(=O)O", + "INCHIKEY": "MVUQWYZNNRALPX-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-SeMet", - "FULL_NAME": "(R)-2-amino-4-(methylselanyl)butanoic acid", - "IUPAC_CONDENSED": "D-SeMet", - "IUPAC": "(2R)-2-amino-4-(methylselanyl)butanoic acid", + "PQ_SYMBOL": "bAla_3SBn_34diF", + "FULL_NAME": "(S)-3-amino-4-(3,4-difluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(3,4-diF))", + "IUPAC": "(3S)-3-amino-4-(3,4-difluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 196.10799999999998, - "LOGP": -0.041000000000000425, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 215.19899999999996, + "LOGP": 1.3093000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 3.2, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC[Se]C)C(=O)O", - "INCHIKEY": "RJFAYQIBOAGBLC-SCSAIBSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)c(F)c1))CC(=O)O", + "INCHIKEY": "LYHJWUKHUZUWDC-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-hSec", - "FULL_NAME": "(R)-2-amino-4-hydroselenobutanoic acid", - "IUPAC_CONDENSED": "D-hSec", - "IUPAC": "(2R)-2-amino-4-selanylbutanoic acid", + "PQ_SYMBOL": "bAla_3SBn_35diF", + "FULL_NAME": "(S)-3-Amino-4-(3,5-difluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(3,5-diF))", + "IUPAC": "(3S)-3-amino-4-(3,5-difluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 182.081, - "LOGP": -0.8925000000000003, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 215.19899999999996, + "LOGP": 1.3093000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 2.7, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC[SeH])C(=O)O", - "INCHIKEY": "RCWCGLALNCIQNM-GSVOUGTGSA-N" + "SMILES": "N[C@@H](Cc1(cc(F)cc(F)c1))CC(=O)O", + "INCHIKEY": "JUZLHHFRXMTMCJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Sec_Me", - "FULL_NAME": "(R)-2-amino-3-(methylselanyl)propanoic acid", - "IUPAC_CONDENSED": "Sec(Me)", - "IUPAC": "(2R)-2-amino-3-(methylselanyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_3Br", + "FULL_NAME": "(S)-3-amino-4-(3-bromophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(3-Br))", + "IUPAC": "(3S)-3-amino-4-(3-bromophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 182.081, - "LOGP": -0.4311000000000003, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.7936, "TPSA": 63.32000000000001, - "POPULARITY": 5.1, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C[Se]C)C(=O)O", - "INCHIKEY": "XDSSPSLGNGIIHP-VKHMYHEASA-N" + "SMILES": "N[C@@H](Cc1(cccc(Br)c1))CC(=O)O", + "INCHIKEY": "RAIGQDRULUGHDH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_4Br", - "FULL_NAME": "3-amino-3-(4-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(4-Br))", - "IUPAC": "3-amino-3-(4-bromophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_3CF3", + "FULL_NAME": "(S)-3-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(3-CF3))", + "IUPAC": "(3S)-3-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 244.08799999999997, - "LOGP": 1.9236, + "ANALOG": "Phe", + "MOL_WT": 247.21599999999992, + "LOGP": 2.0499, "TPSA": 63.32000000000001, - "POPULARITY": 8.5, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccc(Br)cc1))CC(=O)O", - "INCHIKEY": "RBOUYDUXPMAYMJ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(c1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "UUVNRBNPVFBPTH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_2Me", - "FULL_NAME": "3-amino-3-(o-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(2-Me))", - "IUPAC": "3-amino-3-(2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_3CN", + "FULL_NAME": "(3S)-3-amino-4-(3-cyanophenyl)butanoic Acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(3-CN))", + "IUPAC": "(3S)-3-amino-4-(3-cyanophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 179.21899999999997, - "LOGP": 1.4695200000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 10.5, - "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccccc1C))CC(=O)O", - "INCHIKEY": "GORGZFRGYDIRJA-UHFFFAOYSA-N" + "ANALOG": "Phe", + "MOL_WT": 204.22899999999996, + "LOGP": 0.9027800000000001, + "TPSA": 87.11, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc1(cccc(C#N)c1))CC(=O)O", + "INCHIKEY": "CSBSIUBNUHRWDO-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_2Br", - "FULL_NAME": "3-amino-3-(2-bromophenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(2-Br))", - "IUPAC": "3-amino-3-(2-bromophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_3Cl", + "FULL_NAME": "(S)-3-Amino-4-(3-chlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(3-Cl))", + "IUPAC": "(3S)-3-amino-4-(3-chlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 244.08799999999997, - "LOGP": 1.9236, + "ANALOG": "Phe", + "MOL_WT": 213.66399999999996, + "LOGP": 1.6845, "TPSA": 63.32000000000001, - "POPULARITY": 6.8, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccccc1Br))CC(=O)O", - "INCHIKEY": "OETRFEPZCAGEMK-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(cccc(Cl)c1))CC(=O)O", + "INCHIKEY": "IWIJTZNQNXPKGN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe-Gly-Gly", - "FULL_NAME": "L-phenylalanylglycylglycine", - "IUPAC_CONDENSED": "Phe-Gly-Gly", - "IUPAC": "2-((1S)-1-amino-2-phenylethylcarbonylaminomethylcarbonylamino)acetic acid", + "PQ_SYMBOL": "bAla_3SBn_3F", + "FULL_NAME": "(S)-3-amino-4-(3-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(3-F))", + "IUPAC": "(3S)-3-amino-4-(3-fluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 279.296, - "LOGP": -1.1265999999999983, - "TPSA": 121.52, - "POPULARITY": 14.1, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.1702000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CNC(=O)[C@@H](N)Cc1(ccccc1))CC(=O)O", - "INCHIKEY": "NAXPHWZXEXNDIW-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(cccc(F)c1))CC(=O)O", + "INCHIKEY": "UVEHSQZQGJXLEV-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ile-Gly", - "FULL_NAME": "L-isoleucylglycine", - "IUPAC_CONDENSED": "Ile-Gly", - "IUPAC": "2-((1S,2S)-1-amino-2-methylbutylcarbonylamino)acetic acid", + "PQ_SYMBOL": "bAla_3SBn_3Me", + "FULL_NAME": "(S)-3-amino-4-(m-tolyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(3-Me))", + "IUPAC": "(3S)-3-amino-4-(3-methylphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 188.22699999999998, - "LOGP": -0.43940000000000073, - "TPSA": 92.42, - "POPULARITY": 12.8, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.33952, + "TPSA": 63.32000000000001, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)[C@@H](C)CC)CC(=O)O", - "INCHIKEY": "UCGDDTHMMVWVMV-FSPLSTOPSA-N" + "SMILES": "N[C@@H](Cc1(cccc(C)c1))CC(=O)O", + "INCHIKEY": "SMOOMZALOMCYEF-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Thr_OAla", - "FULL_NAME": "O-(L-alanyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Ala)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-aminoethylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SBn_4Br", + "FULL_NAME": "(S)-3-amino-4-(4-bromophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-Br))", + "IUPAC": "(3S)-3-amino-4-(4-bromophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 190.19899999999996, - "LOGP": -1.3227999999999989, - "TPSA": 115.64, - "POPULARITY": 8, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 258.11499999999995, + "LOGP": 1.7936, + "TPSA": 63.32000000000001, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@H](C)N)C)C(=O)O", - "INCHIKEY": "PAXPCEGUGMQDAF-LMVFSUKVSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Br)cc1))CC(=O)O", + "INCHIKEY": "DAUFDZAPQZNOGC-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ser_OLeu", - "FULL_NAME": "O-(L-leucyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Leu)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-3-methylbutylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_4CF3", + "FULL_NAME": "(S)-3-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-CF3))", + "IUPAC": "(3S)-3-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 218.253, - "LOGP": -0.6850999999999996, - "TPSA": 115.64, - "POPULARITY": 6.1, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 247.21599999999992, + "LOGP": 2.0499, + "TPSA": 63.32000000000001, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)CC(C)C)C(=O)O", - "INCHIKEY": "MAILEPNVKHMLDQ-BQBZGAKWSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "RCVBUWYXFGWFHR-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ser_OIle", - "FULL_NAME": "O-(L-isoleucyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Ile)", - "IUPAC": "(2S)-2-amino-3-((1S,2S)-1-amino-2-methylbutylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_4CN", + "FULL_NAME": "(S)-3-amino-4-(4-cyanophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-CN))", + "IUPAC": "(3S)-3-amino-4-(4-(nitrilomethyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 218.253, - "LOGP": -0.6850999999999996, - "TPSA": 115.64, - "POPULARITY": 5.5, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 204.22899999999998, + "LOGP": 0.9027800000000001, + "TPSA": 87.11, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)[C@@H](C)CC)C(=O)O", - "INCHIKEY": "LSUNZJPKZOWBJP-ACZMJKKPSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1))CC(=O)O", + "INCHIKEY": "YXRYZOCXTPVLRS-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ser_OSer", - "FULL_NAME": "O-(L-seryl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Ser)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-hydroxyethylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_4Cl", + "FULL_NAME": "(S)-3-amino-4-(4-chlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-Cl))", + "IUPAC": "(3S)-3-amino-4-(4-chlorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 192.171, - "LOGP": -2.738899999999998, - "TPSA": 135.87, - "POPULARITY": 5.1, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 213.664, + "LOGP": 1.6845, + "TPSA": 63.32000000000001, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)CO)C(=O)O", - "INCHIKEY": "HIWWZBYXUFOXEL-IMJSIDKUSA-N" + "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1))CC(=O)O", + "INCHIKEY": "LCYHDQUYYVDIPY-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ser_OMet", - "FULL_NAME": "O-(L-methionyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Met)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-3-(methylsulfanyl)propylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_4F", + "FULL_NAME": "(S)-3-amino-4-(4-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-F))", + "IUPAC": "(3S)-3-amino-4-(4-fluorophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 236.29299999999998, - "LOGP": -0.9780999999999991, - "TPSA": 115.64, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 197.20899999999997, + "LOGP": 1.1702000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)CCSC)C(=O)O", - "INCHIKEY": "FXMUHQZXHNDOLK-WDSKDSINSA-N" + "SMILES": "N[C@@H](Cc1(ccc(F)cc1))CC(=O)O", + "INCHIKEY": "MWAZHPYPJNEKID-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ser_OPhe", - "FULL_NAME": "O-(L-phenylalanyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Phe)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-phenylethylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SBn_4I", + "FULL_NAME": "(S)-3-amino-4-(4-iodophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-I))", + "IUPAC": "(3S)-3-amino-4-(4-iodophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 252.27, - "LOGP": -0.4884999999999991, - "TPSA": 115.64, - "POPULARITY": 5.3, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 305.11500000000007, + "LOGP": 1.6357000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)Cc1(ccccc1))C(=O)O", - "INCHIKEY": "ZGABJPMNBMIYGX-UWVGGRQHSA-N" + "SMILES": "N[C@@H](Cc1(ccc(I)cc1))CC(=O)O", + "INCHIKEY": "JZJBJZHUZJDMMU-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Thr_OMet", - "FULL_NAME": "O-(L-methionyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Met)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-3-(methylsulfanyl)propylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SBn_4NO2", + "FULL_NAME": "(S)-3-amino-4-(4-nitrophenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-NO2))", + "IUPAC": "(3S)-3-amino-4-(4-nitrophenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 250.31999999999996, - "LOGP": -0.5895999999999995, - "TPSA": 115.64, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 224.21599999999992, + "LOGP": 0.9393, + "TPSA": 106.46, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CCSC)C)C(=O)O", - "INCHIKEY": "POJUOPTXKKQYKO-VQVTYTSYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "SMTCEKUITUZDPM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Thr_OPhe", - "FULL_NAME": "O-(L-phenylalanyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Phe)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-phenylethylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SBn_4OH", + "FULL_NAME": "L-Beta-Homotyrosine", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-OH))", + "IUPAC": "(3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 266.29699999999997, - "LOGP": -0.09999999999999926, - "TPSA": 115.64, - "POPULARITY": 5.1, + "CLASS": "beta", + "ANALOG": "Tyr", + "MOL_WT": 195.21799999999996, + "LOGP": 0.7367000000000001, + "TPSA": 83.55, + "POPULARITY": 16.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)Cc1(ccccc1))C)C(=O)O", - "INCHIKEY": "IKQYHLGTABGTFX-MIMYLULJSA-N" + "SMILES": "N[C@@H](Cc1(ccc(O)cc1))CC(=O)O", + "INCHIKEY": "VUNPIAMEJXBAFP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Gln_Bn_24_6triOMe", - "FULL_NAME": "N5-(2,4,6-trimethoxybenzyl)-L-glutamine", - "IUPAC_CONDENSED": "Gln(Bn(2,4,6-triOMe))", - "IUPAC": "(2S)-2-amino-4-(((2,4,6-trimethoxyphenyl)methyl)carbamoyl)butanoic acid", + "PQ_SYMBOL": "bAla_3SBn_4Ph", + "FULL_NAME": "(S)-4-([1,1'-Biphenyl]-4-yl)-3-aminobutanoicacid", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-Ph))", + "IUPAC": "(3S)-3-amino-4-(4-phenylphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 326.34900000000005, - "LOGP": 0.5206999999999995, - "TPSA": 120.11000000000003, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 255.31699999999998, + "LOGP": 2.698100000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)NCc1(c(OC)cc(OC)cc1OC))C(=O)O", - "INCHIKEY": "YBQMKHVKNROFTJ-NSHDSACASA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2)))CC(=O)O", + "INCHIKEY": "IHXITIQUZBCIHA-HNNXBMFYSA-N" }, { - "PQ_SYMBOL": "Abu_23dehydro", - "FULL_NAME": "(E)-2-aminobut-2-enoic acid", - "IUPAC_CONDENSED": "Abu(2,3-dehydro)", - "IUPAC": "(2E)-2-aminobut-2-enoic acid", + "PQ_SYMBOL": "bAla_3SBn_4tBu", + "FULL_NAME": "(3S)-3-amino-4-(4-tert-butylphenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Bn(4-tBu))", + "IUPAC": "(3S)-3-amino-4-(4-tert-butylphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 101.10499999999999, - "LOGP": -0.06650000000000006, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 235.32699999999994, + "LOGP": 2.3286000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 5.7, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N/C(=C/C)C(=O)O", - "INCHIKEY": "PAWSVPVNIXFKOS-NSCUHMNNSA-N" + "SMILES": "N[C@@H](Cc1(ccc(cc1)C(C)(C)C))CC(=O)O", + "INCHIKEY": "KDMFJTJDCJZSGE-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-Phe_2MeNH2", - "FULL_NAME": "(R)-2-amino-3-(2-(aminomethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2-MeNH2)", - "IUPAC": "(2R)-2-amino-3-(2-(aminomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBu", + "FULL_NAME": "L-Beta3-Homo-Norleucine", + "IUPAC_CONDENSED": "bAla(3S-Bu)", + "IUPAC": "(3S)-3-aminoheptanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.09970000000000018, - "TPSA": 89.34, - "POPULARITY": 5.8, + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.9785999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 11.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1CN))C(=O)O", - "INCHIKEY": "RDAKEAJYLGZEEA-SECBINFHSA-N" + "SMILES": "N[C@@H](CCCC)CC(=O)O", + "INCHIKEY": "FUENJGFCFZKXBX-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Phe_24diNO2", - "FULL_NAME": "(R)-2-amino-3-(2,4-dinitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2,4-diNO2)", - "IUPAC": "(2R)-2-amino-3-(2,4-dinitrophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SBuNH2", + "FULL_NAME": "L-beta-homolysine", + "IUPAC_CONDENSED": "bAla(3S-BuNH2)", + "IUPAC": "(3S)-3,7-diaminoheptanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 255.18599999999995, - "LOGP": 0.45739999999999975, - "TPSA": 149.6, - "POPULARITY": 4.2, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 160.217, + "LOGP": -0.08260000000000073, + "TPSA": 89.34, + "POPULARITY": 25.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1[N+](=O)[O-])[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "LLVUHQYJZJUDAM-SSDOTTSWSA-N" + "SMILES": "N[C@@H](CCCCN)CC(=O)O", + "INCHIKEY": "PJDINCOFOROBQW-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Thr-Gly", - "FULL_NAME": "L-threonylglycine", - "IUPAC_CONDENSED": "Thr-Gly", - "IUPAC": "2-((1S,2R)-1-amino-2-hydroxypropylcarbonylamino)acetic acid", + "PQ_SYMBOL": "bAla_3SCF3", + "FULL_NAME": "(3S)-3-amino-4,4,4-trifluorobutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-CF3)", + "IUPAC": "(3S)-3-amino-4,4,4-trifluorobutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 176.17199999999997, - "LOGP": -2.1046999999999993, - "TPSA": 112.65000000000002, - "POPULARITY": 13.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 157.091, + "LOGP": 0.3507, + "TPSA": 63.32000000000001, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)[C@H](O)C)CC(=O)O", - "INCHIKEY": "BIYXEUAFGLTAEM-WUJLRWPWSA-N" + "SMILES": "N[C@H](C(F)(F)F)CC(=O)O", + "INCHIKEY": "XRXQOEWWPPJVII-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "Asn-Gly", - "FULL_NAME": "L-asparaginylglycine", - "IUPAC_CONDENSED": "Asn-Gly", - "IUPAC": "2-((1S)-1,3-diamino-3-oxopropylcarbonylamino)acetic acid", + "PQ_SYMBOL": "bAla_3SCH2CF3", + "FULL_NAME": "(3S)-3-amino-5,5,5-trifluoropentanoic acid", + "IUPAC_CONDENSED": "bAla(3S-CH2CF3)", + "IUPAC": "(3S)-3-amino-5,5,5-trifluoropentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 189.17099999999996, - "LOGP": -2.6100999999999983, - "TPSA": 135.51, - "POPULARITY": 12.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 171.11800000000002, + "LOGP": 0.7407999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)CC(=O)N)CC(=O)O", - "INCHIKEY": "KLKHFFMNGWULBN-VKHMYHEASA-N" + "SMILES": "N[C@H](CC(F)(F)F)CC(=O)O", + "INCHIKEY": "SXFPMOPIZZBIRI-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Ser_OTyr", - "FULL_NAME": "O-(L-tyrosyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Tyr)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-(4-hydroxyphenyl)ethylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SCH2CONH2", + "FULL_NAME": "Beta-L-Glutamine, Beta-L-Homoasparagine", + "IUPAC_CONDENSED": "bAla(3S-CH2CONH2)", + "IUPAC": "(3S)-3-amino-4-carbamoylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 268.269, - "LOGP": -0.782899999999999, - "TPSA": 135.87, - "POPULARITY": 5.2, + "CLASS": "beta", + "ANALOG": "Asn", + "MOL_WT": 146.14600000000002, + "LOGP": -1.3362000000000003, + "TPSA": 106.41000000000001, + "POPULARITY": 18.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)Cc1(ccc(O)cc1))C(=O)O", - "INCHIKEY": "SFQVCDHAWHHWRN-UWVGGRQHSA-N" + "SMILES": "N[C@@H](CC(=O)N)CC(=O)O", + "INCHIKEY": "XOYSDPUJMJWCBH-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Ser_OGln", - "FULL_NAME": "(2S)-2-amino-3-[(2S)-2,5-diamino-5-oxopentanoyl]oxypropanoic acid", - "IUPAC_CONDENSED": "Ser(O-Gln)", - "IUPAC": "(2S)-2-amino-3-((1S)-1,4-diamino-4-oxobutylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SCH2F", + "FULL_NAME": "(3S)-3-amino-4-fluorobutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-CH2F)", + "IUPAC": "(3S)-3-amino-4-fluorobutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 233.224, - "LOGP": -2.4656999999999973, - "TPSA": 158.73, - "POPULARITY": 3.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 121.11099999999998, + "LOGP": -0.24210000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)N)C(=O)OC[C@H](N)C(=O)O", - "INCHIKEY": "NITGXFWLRQKSKJ-WHFBIAKZSA-N" + "SMILES": "N[C@H](CF)CC(=O)O", + "INCHIKEY": "HKFNXEFUGVQTNQ-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Ser_OTrp", - "FULL_NAME": "O-(L-tryptophyl)-L-serine", - "IUPAC_CONDENSED": "Ser(O-Trp)", - "IUPAC": "(2S)-2-amino-3-((1S)-1-amino-2-(1H-indol-3-yl)ethylcarbonyloxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SCH2N3", + "FULL_NAME": "H-L-Dbu(N3)-OH", + "IUPAC_CONDENSED": "bAla(3S-CH2N3)", + "IUPAC": "(3S)-3-amino-4-azidobutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 291.3070000000001, - "LOGP": -0.007199999999999485, - "TPSA": 131.42999999999998, - "POPULARITY": 3.8, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 144.13400000000001, + "LOGP": 0.09869999999999973, + "TPSA": 112.08, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COC(=O)[C@@H](N)Cc2(c[nH]c1(ccccc12)))C(=O)O", - "INCHIKEY": "PAWPSMTXWOQIMI-QWRGUYRKSA-N" + "SMILES": "N[C@H](CN=[N+]=[N-])CC(=O)O", + "INCHIKEY": "JRKNECXMMGNWMM-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Thr_OAsp", - "FULL_NAME": "(S)-3-amino-4-(((1S,2R)-1-amino-1-carboxypropan-2-yl)oxy)-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Thr(O-Asp)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-3-hydroxy-3-oxopropylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SCH2NHMe", + "FULL_NAME": "trans-3-aminopyrrolidine-4-carboxylic acid", + "IUPAC_CONDENSED": "bAla(3S-CH2NHMe)", + "IUPAC": "(3R,4S)-4-aminopyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 234.20799999999997, - "LOGP": -1.8679999999999977, - "TPSA": 152.94, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 130.147, + "LOGP": -1.3822999999999994, + "TPSA": 75.35, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CC(=O)O)C)C(=O)O", - "INCHIKEY": "SQMGCUCFLOKZHF-IWGUZYHVSA-N" + "SMILES": "N[C@H]1[C@@H](CNC1)C(=O)O", + "INCHIKEY": "RMNHPXDNGOBDOT-QWWZWVQMSA-N" }, { - "PQ_SYMBOL": "Thr_OGlu", - "FULL_NAME": "(S)-4-amino-5-(((1S,2R)-1-amino-1-carboxypropan-2-yl)oxy)-5-oxopentanoic acid", - "IUPAC_CONDENSED": "Thr(O-Glu)", - "IUPAC": "(4S)-4-amino-4-((((2R,3S)-3-amino-4-hydroxy-4-oxobutan-2-yl)oxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "bAla_3SCH2OH", + "FULL_NAME": "D-beta-Homoserine", + "IUPAC_CONDENSED": "bAla(3S-CH2OH)", + "IUPAC": "(3S)-3-amino-4-hydroxybutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 248.23499999999996, - "LOGP": -1.4778999999999987, - "TPSA": 152.94, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 119.11999999999999, + "LOGP": -1.2192999999999998, + "TPSA": 83.55, + "POPULARITY": 14.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CCC(=O)O)C)C(=O)O", - "INCHIKEY": "BTXGIZJHHULWEI-ZDLURKLDSA-N" + "SMILES": "N[C@H](CO)CC(=O)O", + "INCHIKEY": "BUZICZZQJDLXJN-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Thr_OGln", - "FULL_NAME": "O-(L-glutaminyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Gln)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1,4-diamino-4-oxobutylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SCH2cHex", + "FULL_NAME": "(S)-3-Amino-4-cyclohexylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-CH2cHex)", + "IUPAC": "(3S)-3-amino-4-cyclohexylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 247.25099999999995, - "LOGP": -2.077199999999997, - "TPSA": 158.73, - "POPULARITY": 3.8, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 185.267, + "LOGP": 1.7588, + "TPSA": 63.32000000000001, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CCC(=O)N)C)C(=O)O", - "INCHIKEY": "BUWNPLBPFBHBJI-ZDLURKLDSA-N" + "SMILES": "N[C@@H](CC1(CCCCC1))CC(=O)O", + "INCHIKEY": "KFJPIMWRYYGPGM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Thr_OHis", - "FULL_NAME": "O-(L-histidyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-His)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-(1H-imidazol-4-yl)ethylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SCH2cPent", + "FULL_NAME": "(3S)-3-amino-4-cyclopentylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-CH2cPent)", + "IUPAC": "(3S)-3-amino-4-cyclopentylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 256.262, - "LOGP": -1.376899999999999, - "TPSA": 144.32, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CC1(CCCC1))CC(=O)O", + "INCHIKEY": "LREMTHPUZSUFPH-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "bAla_3SCH2cPr", + "FULL_NAME": "(3S)-3-amino-4-cyclopropylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-CH2cPr)", + "IUPAC": "(3S)-3-amino-4-cyclopropylbutanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)Cc1(c[nH]cn1))C)C(=O)O", - "INCHIKEY": "PKLXWVCVNVHDQL-DTLFHODZSA-N" + "SMILES": "N[C@@H](CC1(CC1))CC(=O)O", + "INCHIKEY": "VJGFNPLMAVQRCF-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Thr_OLys", - "FULL_NAME": "O-(L-lysyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Lys)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1,5-diaminopentylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SCHF2", + "FULL_NAME": "(S)-3-amino-4,4-difluorobutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-CHF2)", + "IUPAC": "(3S)-3-amino-4,4-difluorobutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 247.29499999999993, - "LOGP": -1.2136999999999973, - "TPSA": 141.66, - "POPULARITY": 3.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 139.101, + "LOGP": 0.05350000000000005, + "TPSA": 63.32000000000001, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)CCCCN)C)C(=O)O", - "INCHIKEY": "YXWOQGIBMMTCMO-CSMHCCOUSA-N" + "SMILES": "N[C@H](C(F)F)CC(=O)O", + "INCHIKEY": "OLFYIMZVBDNOOK-REOHCLBHSA-N" }, { - "PQ_SYMBOL": "Thr_OTrp", - "FULL_NAME": "O-(L-tryptophyl)-L-threonine", - "IUPAC_CONDENSED": "Thr(O-Trp)", - "IUPAC": "(2S,3R)-2-amino-3-((1S)-1-amino-2-(1H-indol-3-yl)ethylcarbonyloxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SCbz", + "FULL_NAME": "(S,E)-3-amino-4-((4-((1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)amino)benzyl)oxy)-4-oxobutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Cbz)", + "IUPAC": "(3S)-3-amino-3-(((4-(((1E)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3-methylbutylidene)amino)phenyl)methoxy)carbonyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 305.33400000000006, - "LOGP": 0.38130000000000036, - "TPSA": 131.42999999999998, - "POPULARITY": 3.8, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 444.52800000000025, + "LOGP": 3.851600000000002, + "TPSA": 139.28, + "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OC(=O)[C@@H](N)Cc2(c[nH]c1(ccccc12)))C)C(=O)O", - "INCHIKEY": "PBUAOWPNXMSGKY-WLTAIBSBSA-N" + "SMILES": "N[C@H](C(=O)OCc1ccc(/N=C(\\CC(C)C)C2=C(O)CC(C)(C)CC2=O)cc1)CC(=O)O", + "INCHIKEY": "HDLKFNYRIVDCAL-DXMZOVICSA-N" }, { - "PQ_SYMBOL": "THIQ3-bAla", - "FULL_NAME": "2-(1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid", - "IUPAC_CONDENSED": "THIQ(3)-bAla", - "IUPAC": "2-(3-azabicyclo[4.4.0]deca-1(10),6,8-trien-4-yl)acetic acid", + "PQ_SYMBOL": "bAla_3SEt", + "FULL_NAME": "(S)-3-Aminopentanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Et)", + "IUPAC": "(3S)-3-aminopentanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 191.22999999999993, - "LOGP": 1.1756, - "TPSA": 49.33, - "POPULARITY": 7.1, + "ANALOG": "Ala", + "MOL_WT": 117.14799999999998, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 14.4, "PROTECTED": "TRUE", - "SMILES": "N2C(Cc1(ccccc1C2))CC(=O)O", - "INCHIKEY": "QYYIBCOJRFOBDJ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CC)CC(=O)O", + "INCHIKEY": "QFRURJKLPJVRQY-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "bAla_33piperidyl", - "FULL_NAME": "3-amino-3-(piperidin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-3-piperidyl)", - "IUPAC": "3-amino-3-(piperidin-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3SEtCONH2", + "FULL_NAME": "Beta-L-Homoglutamine", + "IUPAC_CONDENSED": "bAla(3S-EtCONH2)", + "IUPAC": "(3S)-3-amino-5-carbamoylpentanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 172.228, - "LOGP": -0.21200000000000047, - "TPSA": 75.35, - "POPULARITY": 6.3, + "ANALOG": "Gln", + "MOL_WT": 160.173, + "LOGP": -0.9460999999999993, + "TPSA": 106.41000000000001, + "POPULARITY": 21.4, "PROTECTED": "TRUE", - "SMILES": "NC(C1(CCCNC1))CC(=O)O", - "INCHIKEY": "FCSMSPXYPGWLDU-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CCC(=O)N)CC(=O)O", + "INCHIKEY": "IDNSGZOFDGAHTI-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "D-Lys_biotinyl", - "FULL_NAME": "N6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl)-D-lysine", - "IUPAC_CONDENSED": "D-Lys(biotinyl)", - "IUPAC": "(2R)-2-amino-6-(4-((1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bAla_3SEtNH2", + "FULL_NAME": "(S)-3,5-diaminopentanoic acid", + "IUPAC_CONDENSED": "bAla(3S-EtNH2)", + "IUPAC": "(3S)-3,5-diaminopentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 372.49100000000004, - "LOGP": 0.41060000000000124, - "TPSA": 133.54999999999998, - "POPULARITY": 3.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 132.163, + "LOGP": -0.8628, + "TPSA": 89.34, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O", - "INCHIKEY": "BAQMYDQNMFBZNA-UHXUPSOCSA-N" + "SMILES": "N[C@@H](CCN)CC(=O)O", + "INCHIKEY": "UOYNFMVJDVKLNJ-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "D-Lys_nicotinoyl", - "FULL_NAME": "N6-nicotinoyl-D-lysine", - "IUPAC_CONDENSED": "D-Lys(nicotinoyl)", - "IUPAC": "(2R)-2-amino-6-(pyridin-3-ylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bAla_3SEtO2H", + "FULL_NAME": "D-beta-Glutamic acid", + "IUPAC_CONDENSED": "bAla(3S-EtO2H)", + "IUPAC": "3-aminopentanedioic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 251.28600000000003, - "LOGP": 0.39359999999999906, - "TPSA": 105.30999999999999, - "POPULARITY": 4.6, + "CLASS": "beta", + "ANALOG": "Asp", + "MOL_WT": 147.13, + "LOGP": -0.7369000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 8.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC(=O)c1cccnc1)C(=O)O", - "INCHIKEY": "GPGQRQZBZHOSJY-SNVBAGLBSA-N" + "SMILES": "NC(CC(=O)O)CC(=O)O", + "INCHIKEY": "BBJIPMIXTXKYLZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Asn_Bn_24_6triOMe", - "FULL_NAME": "N4-(2,4,6-trimethoxybenzyl)-L-asparagine", - "IUPAC_CONDENSED": "Asn(Bn(2,4,6-triOMe))", - "IUPAC": "(2S)-2-amino-3-(((2,4,6-trimethoxyphenyl)methyl)carbamoyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SEtPh", + "FULL_NAME": "(S)-3-amino-5-phenylpentanoic acid", + "IUPAC_CONDENSED": "bAla(3S-EtPh)", + "IUPAC": "(3S)-3-amino-5-phenylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 312.32200000000006, - "LOGP": 0.13059999999999977, - "TPSA": 120.11000000000003, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.4211999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 9.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)NCc1(c(OC)cc(OC)cc1OC))C(=O)O", - "INCHIKEY": "KLGXGTMVEJCFQW-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCc1(ccccc1))CC(=O)O", + "INCHIKEY": "CJJYCYZKUNRKFP-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "a2-carboxyethyla2-carboxyethylGaba", - "FULL_NAME": "4-amino-4-(2-carboxyethyl)heptanedioic acid", - "IUPAC_CONDENSED": "a2-carboxyethyla2-carboxyethylGaba", - "IUPAC": "4-amino-4-(3-hydroxy-3-oxopropyl)heptanedioic acid", + "PQ_SYMBOL": "bAla_3SMbzl", + "FULL_NAME": "(3S)-3-amino-4-(4-methylphenyl)butanoic Acid", + "IUPAC_CONDENSED": "bAla(3S-Mbzl)", + "IUPAC": "(3S)-3-amino-4-(4-methylphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Glu", - "MOL_WT": 247.24699999999996, - "LOGP": 0.27829999999999927, - "TPSA": 137.92000000000002, - "POPULARITY": 5.4, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 193.24599999999995, + "LOGP": 1.3395200000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O", - "INCHIKEY": "UOPIUZMVWLTGPP-UHFFFAOYSA-N" + "SMILES": "N[C@@H](Cc1(ccc(C)cc1))CC(=O)O", + "INCHIKEY": "OCNPVFDANAYUCR-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "bAla_3RFmoc", - "FULL_NAME": "(S)-4-((9H-fluoren-9-yl)methoxy)-3-amino-4-oxobutanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Fmoc)", - "IUPAC": "(3S)-3-amino-3-((((tricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-8-yl)methyl)oxy)carbonyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SMe", + "FULL_NAME": "L-Beta-Homo-Alanine", + "IUPAC_CONDENSED": "bAla(3S-Me)", + "IUPAC": "(3S)-3-aminobutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 311.3370000000001, - "LOGP": 2.1440999999999995, - "TPSA": 89.62000000000002, - "POPULARITY": 5.1, + "ANALOG": "Ala", + "MOL_WT": 103.12099999999998, + "LOGP": -0.19170000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 30.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OCC3(c1(ccccc1c2(ccccc23))))CC(=O)O", - "INCHIKEY": "ZCSOMAPTJXAFAD-INIZCTEOSA-N" + "SMILES": "N[C@@H](C)CC(=O)O", + "INCHIKEY": "OQEBBZSWEGYTPG-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "aBuGaba_3SOH", - "FULL_NAME": "(3S,4S,5S)-4-amino-3-hydroxy-5-methylheptanoic acid", - "IUPAC_CONDENSED": "aBuGaba(3S-OH)", - "IUPAC": "(3S,4S,5S)-4-amino-3-hydroxy-5-methylheptanoic acid", + "PQ_SYMBOL": "bAla_3SMeNH2", + "FULL_NAME": "(S)-3,4-diaminobutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-MeNH2)", + "IUPAC": "(3S)-3,4-diaminobutanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ile", - "MOL_WT": 175.22799999999998, - "LOGP": 0.19539999999999957, - "TPSA": 83.55, - "POPULARITY": 7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 118.13599999999998, + "LOGP": -1.2529, + "TPSA": 89.34, + "POPULARITY": 17.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](C)CC)[C@@H](O)CC(=O)O", - "INCHIKEY": "NUOADXFOULDPJQ-HAFWLYHUSA-N" + "SMILES": "N[C@H](CN)CC(=O)O", + "INCHIKEY": "XQKAYTBBWLDCBB-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Phe_a_bdehydro_E", - "FULL_NAME": "(E)-2-amino-3-phenylacrylic acid", - "IUPAC_CONDENSED": "Phe(a,b-dehydro,E)", - "IUPAC": "(2E)-2-amino-3-phenylprop-2-enoic acid", + "PQ_SYMBOL": "bAla_3SMeSH", + "FULL_NAME": "(3S)-3-amino-4-sulfanylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-MeSH)", + "IUPAC": "(3S)-3-amino-4-sulfanylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 163.17599999999996, - "LOGP": 1.0708000000000002, + "CLASS": "beta", + "ANALOG": "Cys", + "MOL_WT": 135.188, + "LOGP": -0.28180000000000033, "TPSA": 63.32000000000001, - "POPULARITY": 5.5, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N/C(=C/c1ccccc1)C(=O)O", - "INCHIKEY": "YWIQQKOKNPPGDO-SOFGYWHQSA-N" + "SMILES": "N[C@H](CS)CC(=O)O", + "INCHIKEY": "UGPZHAXXEJECMI-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "NEt-I", - "FULL_NAME": "ethyl-L-isoleucine", - "IUPAC_CONDENSED": "Et-Ile", - "IUPAC": "(2S,3S)-2-(ethylamino)-3-methylpentanoic acid", + "PQ_SYMBOL": "bAla_3SMe_PhEt", + "FULL_NAME": "(S,E)-3-amino-6-phenylhex-5-enoic acid", + "IUPAC_CONDENSED": "bAla(3S-Me,PhEt)", + "IUPAC": "(3S,5E)-3-amino-6-phenylhex-5-enoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ile", - "MOL_WT": 159.22899999999998, - "LOGP": 1.0952, - "TPSA": 49.33, - "POPULARITY": 14.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 205.25699999999998, + "LOGP": 1.8919, + "TPSA": 63.32000000000001, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N(CC)[C@@H]([C@@H](C)CC)C(=O)O", - "INCHIKEY": "CPDIYSDSKGPIFR-BQBZGAKWSA-N" + "SMILES": "N[C@@H](C/C=C/c1ccccc1)CC(=O)O", + "INCHIKEY": "BYMYELCZQGMMKN-ZPMKCOPCSA-N" }, { - "PQ_SYMBOL": "bLys_R", - "FULL_NAME": "(R)-3,6-diaminohexanoic acid", - "IUPAC_CONDENSED": "bLys(R)", - "IUPAC": "(3R)-3,6-diaminohexanoic acid", + "PQ_SYMBOL": "bAla_3SMe_bCH2cHex_2ROH", + "FULL_NAME": "(2R,3S)-3-amino-5-cyclohexyl-2-hydroxypentanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Me,b-CH2cHex,2R-OH)", + "IUPAC": "(2R,3S)-3-amino-5-cyclohexyl-2-hydroxypentanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Lys", - "MOL_WT": 146.19000000000003, - "LOGP": -0.4727000000000004, - "TPSA": 89.34, - "POPULARITY": 11.6, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCN)CC(=O)O", - "INCHIKEY": "QKEWQOJCHPFEAF-RXMQYKEDSA-N" + "ANALOG": "Ala", + "MOL_WT": 215.293, + "LOGP": 1.1196999999999997, + "TPSA": 83.55, + "POPULARITY": 1.7, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CCC1(CCCCC1))[C@@H](O)C(=O)O", + "INCHIKEY": "GLZAAGIGXRDUJQ-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "Lys_5FAM", - "FULL_NAME": "N6-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carbonyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(5-FAM)", - "IUPAC": "N6-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carbonyl)-L-lysine", + "PQ_SYMBOL": "bAla_3SMe_biPr_2SOH", + "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Me,b-iPr,2S-OH)", + "IUPAC": "(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 504.4950000000003, - "LOGP": 2.9778000000000002, - "TPSA": 168.41, - "POPULARITY": 3.3, + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 161.201, + "LOGP": -0.19470000000000032, + "TPSA": 83.55, + "POPULARITY": 10.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O", - "INCHIKEY": "SAPWMFFOBXCMBM-NRFANRHFSA-N" + "SMILES": "N[C@@H](CC(C)C)[C@H](O)C(=O)O", + "INCHIKEY": "GZLMFCWSEKVVGO-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "Phe_4fur3yl", - "FULL_NAME": "(S)-2-amino-3-(4-(3,5-dimethylisoxazol-4-yl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-fur-3-yl)", - "IUPAC": "(2S)-2-amino-3-(4-(3,5-dimethylisoxazol-4-yl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SMob", + "FULL_NAME": "(S)-3-amino-4-(4-methoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Mob)", + "IUPAC": "(3S)-3-amino-4-(4-methoxyphenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 260.29299999999995, - "LOGP": 1.91284, - "TPSA": 89.35000000000001, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(c(C)noc2C)))C(=O)O", - "INCHIKEY": "XKIJDWRDDSOHCZ-LBPRGKRZSA-N" + "SMILES": "N[C@@H](Cc1(ccc(OC)cc1))CC(=O)O", + "INCHIKEY": "GQFFGGKZIKRIFE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_34diMe", - "FULL_NAME": "3-amino-3-(3,4-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(3,4-diMe))", - "IUPAC": "3-amino-3-(3,4-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_23diCl", + "FULL_NAME": "(S)-3-amino-3-(2,3-dichlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2,3-diCl))", + "IUPAC": "(3S)-3-amino-3-(2,3-dichlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 193.24599999999998, - "LOGP": 1.77794, + "MOL_WT": 234.08199999999997, + "LOGP": 2.4679, "TPSA": 63.32000000000001, - "POPULARITY": 8.1, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccc(C)c(C)c1))CC(=O)O", - "INCHIKEY": "OMZFHHOURLYJMF-UHFFFAOYSA-N" + "SMILES": "N[C@H](c1(cccc(Cl)c1Cl))CC(=O)O", + "INCHIKEY": "GQKLESLYMHWBOP-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "pyrrolo34-disoxazole3aR6aS-3-CO2H", - "FULL_NAME": "(3aR,6aS)-3a,5,6,6a-tetrahydro-4H-pyrrolo[3,4-d]isoxazole-3-carboxylic acid", - "IUPAC_CONDENSED": "pyrrolo[3,4-d]isoxazole(3aR,6aS)-3-CO2H", - "IUPAC": "(1S,5R)-2-oxa-3,7-diazabicyclo[3.3.0]oct-3-ene-4-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPh_23diOMe", + "FULL_NAME": "(S)-3-amino-3-(2,3-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2,3-diOMe))", + "IUPAC": "(3S)-3-amino-3-(2,3-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Pro", - "MOL_WT": 156.141, - "LOGP": -0.9548000000000001, - "TPSA": 70.92, - "POPULARITY": 5.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 225.24399999999994, + "LOGP": 1.1783000000000001, + "TPSA": 81.78, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N2C[C@@H]1C(=NO[C@@H]1C2)C(=O)O", - "INCHIKEY": "SJFKEUIEXKCMQN-IUYQGCFVSA-N" + "SMILES": "N[C@H](c1(cccc(OC)c1OC))CC(=O)O", + "INCHIKEY": "XZFWLSJPXJTSMZ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3Rnaphth2yl", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(naphthalen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-naphth-2-yl)", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(naphthalen-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_24diCl", + "FULL_NAME": "(S)-3-amino-3-(2,4-dichlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2,4-diCl))", + "IUPAC": "(3S)-3-amino-3-(2,4-dichlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 231.25099999999998, - "LOGP": 1.2851000000000001, - "TPSA": 83.55, - "POPULARITY": 2.9, + "MOL_WT": 234.08199999999997, + "LOGP": 2.4679, + "TPSA": 63.32000000000001, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c2(ccc1(ccccc1c2)))[C@@H](O)C(=O)O", - "INCHIKEY": "XWVSXSUSCGCSFK-VXGBXAGGSA-N" + "SMILES": "N[C@H](c1(ccc(Cl)cc1Cl))CC(=O)O", + "INCHIKEY": "QGHQDRDWQIHGKZ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh_3OMe", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(3-OMe))", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_24diF", + "FULL_NAME": "(3S)-3-Amino-3-(2,4-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2,4-diF))", + "IUPAC": "(3S)-3-amino-3-(2,4-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 211.21699999999998, - "LOGP": 0.14050000000000007, - "TPSA": 92.78000000000002, - "POPULARITY": 4.9, + "MOL_WT": 201.17199999999997, + "LOGP": 1.4393000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(OC)c1))[C@@H](O)C(=O)O", - "INCHIKEY": "ICTHUARFCCZYSQ-RKDXNWHRSA-N" + "SMILES": "N[C@H](c1(ccc(F)cc1F))CC(=O)O", + "INCHIKEY": "RXNSEGYWKJUNMR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph)", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid", + "PQ_SYMBOL": "bAla_3SPh_25diF", + "FULL_NAME": "(3S)-3-amino-3-(2,5-difluorophenyl)propanoic Acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2,5-diF))", + "IUPAC": "(3S)-3-amino-3-(2,5-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 181.19099999999997, - "LOGP": 0.13190000000000013, - "TPSA": 83.55, - "POPULARITY": 8, + "MOL_WT": 201.17199999999997, + "LOGP": 1.4393000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1))[C@H](O)C(=O)O", - "INCHIKEY": "RZARFIRJROUVLM-YUMQZZPRSA-N" + "SMILES": "N[C@H](c1(cc(F)ccc1F))CC(=O)O", + "INCHIKEY": "AXIFQWRTBOFNKU-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh_3OMe", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(3-OMe))", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_26diF", + "FULL_NAME": "(3S)-3-amino-3-(2,6-difluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2,6-diF))", + "IUPAC": "(3S)-3-amino-3-(2,6-difluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 211.21699999999998, - "LOGP": 0.14050000000000007, - "TPSA": 92.78000000000002, - "POPULARITY": 4.3, + "MOL_WT": 201.17199999999994, + "LOGP": 1.4393, + "TPSA": 63.32000000000001, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(OC)c1))[C@H](O)C(=O)O", - "INCHIKEY": "ICTHUARFCCZYSQ-IUCAKERBSA-N" + "SMILES": "N[C@H](c1(c(F)cccc1F))CC(=O)O", + "INCHIKEY": "AGYPPOKFXIOJTJ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh_2OMe", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(2-OMe))", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_2Br", + "FULL_NAME": "(S)-3-amino-3-(2-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-Br))", + "IUPAC": "(3S)-3-amino-3-(2-bromophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 211.21699999999998, - "LOGP": 0.14050000000000007, - "TPSA": 92.78000000000002, - "POPULARITY": 3.8, + "MOL_WT": 244.08799999999997, + "LOGP": 1.9236, + "TPSA": 63.32000000000001, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1OC))[C@H](O)C(=O)O", - "INCHIKEY": "GVANXUOIKFVRKN-IUCAKERBSA-N" + "SMILES": "N[C@H](c1(ccccc1Br))CC(=O)O", + "INCHIKEY": "OETRFEPZCAGEMK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh_4OMe", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(4-OMe))", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_2CF3", + "FULL_NAME": "(S)-3-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-CF3))", + "IUPAC": "(3S)-3-amino-3-(2-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 211.21699999999998, - "LOGP": 0.14050000000000007, - "TPSA": 92.78000000000002, - "POPULARITY": 6.4, + "MOL_WT": 233.18899999999994, + "LOGP": 2.1799, + "TPSA": 63.32000000000001, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccc(OC)cc1))[C@H](O)C(=O)O", - "INCHIKEY": "CMDQTUROESJWHM-IUCAKERBSA-N" + "SMILES": "N[C@H](c1(ccccc1C(F)(F)F))CC(=O)O", + "INCHIKEY": "MXKROQQTKYAUJB-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh_2Me", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(o-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(2-Me))", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_2Cl", + "FULL_NAME": "(S)-3-amino-3-(2-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-Cl))", + "IUPAC": "(3S)-3-amino-3-(2-chlorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 195.218, - "LOGP": 0.44032000000000004, - "TPSA": 83.55, - "POPULARITY": 4.2, + "MOL_WT": 199.63699999999994, + "LOGP": 1.8145000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(ccccc1C))[C@H](O)C(=O)O", - "INCHIKEY": "VFZRMUSJGAGTPL-IUCAKERBSA-N" + "SMILES": "N[C@H](c1(ccccc1Cl))CC(=O)O", + "INCHIKEY": "NXXFYRJVRISCCP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SPh_23diOMe", - "FULL_NAME": "(2S,3S)-3-amino-3-(2,3-dimethoxyphenyl)-2-hydroxypropanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Ph(2,3-diOMe))", - "IUPAC": "(2S,3S)-3-amino-3-(2,3-dimethoxyphenyl)-2-hydroxypropanoic acid", + "PQ_SYMBOL": "bAla_3SPh_2F", + "FULL_NAME": "(S)-3-amino-3-(2-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-F))", + "IUPAC": "(3S)-3-amino-3-(2-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 241.24299999999997, - "LOGP": 0.1491, - "TPSA": 102.01, - "POPULARITY": 2.8, + "MOL_WT": 183.18199999999996, + "LOGP": 1.3002000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(OC)c1OC))[C@H](O)C(=O)O", - "INCHIKEY": "WIZUAKGGDWVKLC-IUCAKERBSA-N" + "SMILES": "N[C@H](c1(ccccc1F))CC(=O)O", + "INCHIKEY": "RSCLTSJQAQBNCE-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3Snaphth2yl", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-3-(naphthalen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-naphth-2-yl)", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-3-(naphthalen-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_2F_5Br", + "FULL_NAME": "(S)-3-Amino-3-(5-bromo-2-fluorophenyl)propanoicacidhcl", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-F,5-Br))", + "IUPAC": "(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 231.25099999999998, - "LOGP": 1.2851000000000001, - "TPSA": 83.55, - "POPULARITY": 2.9, + "MOL_WT": 262.078, + "LOGP": 2.0627, + "TPSA": 63.32000000000001, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c2(ccc1(ccccc1c2)))[C@H](O)C(=O)O", - "INCHIKEY": "XWVSXSUSCGCSFK-RYUDHWBXSA-N" + "SMILES": "N[C@H](c1(cc(Br)ccc1F))CC(=O)O", + "INCHIKEY": "QHKWNVXSQJZRJG-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-aBuGaba", - "FULL_NAME": "(4R,5S)-4-amino-5-methylheptanoic acid", - "IUPAC_CONDENSED": "D-aBuGaba", - "IUPAC": "(4R,5S)-4-amino-5-methylheptanoic acid", + "PQ_SYMBOL": "bAla_3SPh_2Me", + "FULL_NAME": "(S)-3-amino-3-(o-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-Me))", + "IUPAC": "(3S)-3-amino-3-(2-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ile", - "MOL_WT": 159.229, - "LOGP": 1.2245999999999997, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.4695200000000002, "TPSA": 63.32000000000001, - "POPULARITY": 9.3, + "POPULARITY": 9.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](C)CC)CCC(=O)O", - "INCHIKEY": "DVEQYBXCFNPUGR-NKWVEPMBSA-N" + "SMILES": "N[C@H](c1(ccccc1C))CC(=O)O", + "INCHIKEY": "GORGZFRGYDIRJA-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Npyrrolidin2ylmethyl-G", - "FULL_NAME": "(pyrrolidin-2-ylmethyl)glycine", - "IUPAC_CONDENSED": "pyrrolidin-2-ylmethyl-Gly", - "IUPAC": "2-(((pyrrolidin-2-yl)methyl)amino)acetic acid", + "PQ_SYMBOL": "bAla_3SPh_2Me_4OMe", + "FULL_NAME": "COc1ccc([C@@H](N)CC(=O)O)c(C)c1", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-Me,4-OMe))", + "IUPAC": "(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 158.20100000000002, - "LOGP": -0.5873999999999997, - "TPSA": 61.36, - "POPULARITY": 15.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 209.24499999999995, + "LOGP": 1.47812, + "TPSA": 72.55, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N(CC1(CCCN1))CC(=O)O", - "INCHIKEY": "CKPDOOMUKAZOKR-UHFFFAOYSA-N" + "SMILES": "N[C@H](c1(ccc(OC)cc1C))CC(=O)O", + "INCHIKEY": "YJSKHELDOTYOGG-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "pyrrolidine-3-CO2H", - "FULL_NAME": "8-thia-2-azaspiro[4.5]decane-4-carboxylic acid 8,8-dioxide", - "IUPAC_CONDENSED": "pyrrolidine-3-CO2H", - "IUPAC": "8,8-dioxo-8lambda^6-thia-2-azaspiro[4.5]decane-4-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPh_2NO2", + "FULL_NAME": "(S)-3-amino-3-(2-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-NO2))", + "IUPAC": "(3S)-3-amino-3-(2-nitrophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 233.28899999999996, - "LOGP": -0.5146000000000002, - "TPSA": 83.47, - "POPULARITY": 4.1, + "ANALOG": "X", + "MOL_WT": 210.18899999999996, + "LOGP": 1.0693000000000001, + "TPSA": 106.46, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N2CC(C1(CCS(=O)(=O)CC1)C2)C(=O)O", - "INCHIKEY": "GZJKRBAQHOEEME-UHFFFAOYSA-N" + "SMILES": "N[C@H](c1(ccccc1[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "XXBOYULKNZTOMN-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RBn", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Bn)", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid", + "PQ_SYMBOL": "bAla_3SPh_2OH", + "FULL_NAME": "(S)-3-amino-3-(2-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-OH))", + "IUPAC": "(3S)-3-amino-3-(2-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 195.21799999999996, - "LOGP": 0.0019000000000002348, + "ANALOG": "X", + "MOL_WT": 181.19099999999995, + "LOGP": 0.8667, "TPSA": 83.55, - "POPULARITY": 10.9, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1))[C@@H](O)C(=O)O", - "INCHIKEY": "LDSJMFGYNFIFRK-RKDXNWHRSA-N" + "SMILES": "N[C@H](c1(ccccc1O))CC(=O)O", + "INCHIKEY": "BMUFWTKVAWBABX-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "bAla_2SOH_3SBn", - "FULL_NAME": "(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid", - "IUPAC_CONDENSED": "bAla(2S-OH,3S-Bn)", - "IUPAC": "(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid", + "PQ_SYMBOL": "bAla_3SPh_2OMe", + "FULL_NAME": "(S)-3-amino-3-(2-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(2-OMe))", + "IUPAC": "(3S)-3-amino-3-(2-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", + "ANALOG": "X", "MOL_WT": 195.21799999999996, - "LOGP": 0.0019000000000002348, - "TPSA": 83.55, - "POPULARITY": 8.7, + "LOGP": 1.1697, + "TPSA": 72.55, + "POPULARITY": 8.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1))[C@H](O)C(=O)O", - "INCHIKEY": "LDSJMFGYNFIFRK-IUCAKERBSA-N" + "SMILES": "N[C@H](c1(ccccc1OC))CC(=O)O", + "INCHIKEY": "UAZGIQATDPCZHH-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Thr_2Pyranose_SSRRRSSRR", - "FULL_NAME": "O-((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-L-threonine", - "IUPAC_CONDENSED": "Thr(2Pyranose(SSRRRSSRR))", - "IUPAC": "(2S,3R)-2-amino-3-(((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)-oxan-2-yl)oxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SPh_34diCl", + "FULL_NAME": "(3S)-3-amino-3-(3,4-dichlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3,4-diCl))", + "IUPAC": "(3S)-3-amino-3-(3,4-dichlorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 443.4020000000001, - "LOGP": -5.572499999999991, - "TPSA": 241.84999999999997, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 234.082, + "LOGP": 2.4679, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](O[C@@H]2(O[C@H](CO)[C@@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O))[C@H](O)[C@H]2O))C)C(=O)O", - "INCHIKEY": "JOMCOFUFFXCKQO-MNQSMIPMSA-N" + "SMILES": "N[C@H](c1(ccc(Cl)c(Cl)c1))CC(=O)O", + "INCHIKEY": "ACJWNKAQMZQVBW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ser_Pyranose_RSRR", - "FULL_NAME": "O-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-serine", - "IUPAC_CONDENSED": "Ser(Pyranose(RSRR))", - "IUPAC": "(2S)-2-amino-3-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_34diOMe", + "FULL_NAME": "(S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3,4-diOMe))", + "IUPAC": "(3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 267.234, - "LOGP": -3.785199999999998, - "TPSA": 162.70000000000002, - "POPULARITY": 3.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 225.24399999999997, + "LOGP": 1.1783000000000001, + "TPSA": 81.78, + "POPULARITY": 8.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CO[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O))C(=O)O", - "INCHIKEY": "HGTOXWOVJAONKK-DHGOSONXSA-N" + "SMILES": "N[C@H](c1(ccc(OC)c(OC)c1))CC(=O)O", + "INCHIKEY": "FGCXSFRGPCUBPW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Thr_Pyranose_RSRR", - "FULL_NAME": "O-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-threonine", - "IUPAC_CONDENSED": "Thr(Pyranose(RSRR))", - "IUPAC": "(2S,3R)-2-amino-3-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SPh_35diOMe", + "FULL_NAME": "(S)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3,5-diOMe))", + "IUPAC": "(3S)-3-amino-3-(3,5-dimethoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 281.261, - "LOGP": -3.3966999999999974, - "TPSA": 162.70000000000002, - "POPULARITY": 3.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 225.24399999999997, + "LOGP": 1.1783000000000001, + "TPSA": 81.78, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](O[C@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O))C)C(=O)O", - "INCHIKEY": "DHIKRLNYEAMDOC-RBCVCIGJSA-N" + "SMILES": "N[C@H](c1(cc(OC)cc(OC)c1))CC(=O)O", + "INCHIKEY": "HUPNLRFWWQFWCS-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Asn_Pyranoseamino_RSSR", - "FULL_NAME": "N4-((2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-asparagine", - "IUPAC_CONDENSED": "Asn(Pyranose-amino(RSSR))", - "IUPAC": "(2S)-2-amino-3-(((2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-oxan-2-yl)carbamoyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3Br", + "FULL_NAME": "3-bromo-S-beta-phenylalanine", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-Br))", + "IUPAC": "(3S)-3-amino-3-(3-bromophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 293.276, - "LOGP": -4.329099999999996, - "TPSA": 188.36, - "POPULARITY": 5.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 244.08799999999997, + "LOGP": 1.9236000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 11.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)N[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N))C(=O)O", - "INCHIKEY": "UJNXGXPCWBVQPR-JFFCJIMJSA-N" + "SMILES": "N[C@H](c1(cccc(Br)c1))CC(=O)O", + "INCHIKEY": "RLYAXKJHJUXZOT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Thr_Pyranoseamino_R", - "FULL_NAME": "O-((2R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-threonine", - "IUPAC_CONDENSED": "Thr(Pyranose-amino(R))", - "IUPAC": "(2S,3R)-2-amino-3-(((2R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3Br_4F", + "FULL_NAME": "(S)-3-Amino-3-(3-bromo-4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-Br,4-F))", + "IUPAC": "(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 280.27700000000004, - "LOGP": -3.4302999999999946, - "TPSA": 168.49, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 262.078, + "LOGP": 2.0627, + "TPSA": 63.32000000000001, + "POPULARITY": 3.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccc(F)c(Br)c1))CC(=O)O", + "INCHIKEY": "HTXYECRYAFLCAS-QMMMGPOBSA-N" + }, + { + "PQ_SYMBOL": "bAla_3SPh_3Br_5F", + "FULL_NAME": "(3S)-3-amino-3-(3-bromo-5-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-Br,5-F))", + "IUPAC": "(3S)-3-amino-3-(3-bromo-5-fluorophenyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 262.078, + "LOGP": 2.0627, + "TPSA": 63.32000000000001, "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](O[C@@H]1(OC(CO)[C@H](O)C(O)C1N))C)C(=O)O", - "INCHIKEY": "FNKMCNJVMOTWSA-RZQJWBPASA-N" + "SMILES": "N[C@H](c1(cc(F)cc(Br)c1))CC(=O)O", + "INCHIKEY": "NLQSIYYNYUJEFN-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ser_2Pyranoseamino_RSRRRRSRR", - "FULL_NAME": "O-((2S,3R,4R,5R,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-L-serine", - "IUPAC_CONDENSED": "Ser(2Pyranose-amino(RSRRRRSRR))", - "IUPAC": "(2S)-2-amino-3-(((2S,3R,4R,5R,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)-oxan-2-yl)oxy)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3CF3", + "FULL_NAME": "(S)-3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-CF3))", + "IUPAC": "(3S)-3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 428.3910000000001, - "LOGP": -5.994599999999992, - "TPSA": 247.64, - "POPULARITY": 5.1, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 233.18899999999994, + "LOGP": 2.1799, + "TPSA": 63.32000000000001, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CO[C@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O))[C@H]2N))C(=O)O", - "INCHIKEY": "KSYHRIDQDOKYMX-QGIQHFMVSA-N" + "SMILES": "N[C@H](c1(cccc(c1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "WZXBASRNQXYUIP-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Thr_2Pyranoseamino_RSRRRRSRR", - "FULL_NAME": "O-((2S,3R,4R,5R,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-L-threonine", - "IUPAC_CONDENSED": "Thr(2Pyranose-amino(RSRRRRSRR))", - "IUPAC": "(2S,3R)-2-amino-3-(((2S,3R,4R,5R,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)-oxan-2-yl)oxy)butanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3CN", + "FULL_NAME": "(S)-3-amino-3-(3-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-CN))", + "IUPAC": "(3S)-3-amino-3-(3-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 442.4180000000001, - "LOGP": -5.606099999999992, - "TPSA": 247.64, - "POPULARITY": 5.1, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 190.20199999999997, + "LOGP": 1.03278, + "TPSA": 87.11, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](O[C@H]2(O[C@H](CO)[C@H](O)[C@H](O[C@@H]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O))[C@H]2N))C)C(=O)O", - "INCHIKEY": "RLWCXQUOLYUIEU-UOSNNGKOSA-N" + "SMILES": "N[C@H](c1(cccc(C#N)c1))CC(=O)O", + "INCHIKEY": "RRUDIPCLABXNDE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Glu-Cl", - "FULL_NAME": "(S)-4-amino-5-chloro-5-oxopentanoic acid", - "IUPAC_CONDENSED": "Glu-Cl", - "IUPAC": "(4S)-4-amino-4-(chlorocarbonyl)butanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3Cl", + "FULL_NAME": "(S)-3-amino-3-(3-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-Cl))", + "IUPAC": "(3S)-3-amino-3-(3-chlorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 165.576, - "LOGP": -0.056100000000000094, - "TPSA": 80.39, - "POPULARITY": 3, + "MOL_WT": 199.63699999999997, + "LOGP": 1.8145000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)Cl)CCC(=O)O", - "INCHIKEY": "MNCCGMMMOFFNMM-VKHMYHEASA-N" + "SMILES": "N[C@H](c1(cccc(Cl)c1))CC(=O)O", + "INCHIKEY": "LIDRHPCWOYOBIZ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3RCONHPh_4NO2", - "FULL_NAME": "(S)-3-amino-4-((4-nitrophenyl)amino)-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Asp-pNA", - "IUPAC": "(3S)-3-amino-3-((4-nitrophenyl)carbamoyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3Cl_4OMe", + "FULL_NAME": "(S)-3-Amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-Cl,4-OMe))", + "IUPAC": "(3S)-3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 253.21399999999997, - "LOGP": 0.33529999999999943, - "TPSA": 135.56, - "POPULARITY": 4.7, + "MOL_WT": 229.66299999999995, + "LOGP": 1.8231000000000002, + "TPSA": 72.55, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)Nc1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "JPSVAMXHSUXSEY-QMMMGPOBSA-N" + "SMILES": "N[C@H](c1(ccc(OC)c(Cl)c1))CC(=O)O", + "INCHIKEY": "JTMCTXSKEUTZNI-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Asp_Ph_2iPr", - "FULL_NAME": "(R)-2-amino-4-(2-isopropylphenoxy)-4-oxobutanoic acid", - "IUPAC_CONDENSED": "D-Asp(Ph(2-iPr))", - "IUPAC": "(2R)-2-amino-3-(((2-(propan-2-yl)phenyl)oxy)carbonyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3F", + "FULL_NAME": "(S)-3-amino-3-(3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-F))", + "IUPAC": "(3S)-3-amino-3-(3-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asp", - "MOL_WT": 251.28199999999998, - "LOGP": 1.5173999999999996, - "TPSA": 89.62000000000002, - "POPULARITY": 3.1, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 183.18199999999996, + "LOGP": 1.3002000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(=O)Oc1(ccccc1C(C)C))C(=O)O", - "INCHIKEY": "XFXMAOINGRMANA-SNVBAGLBSA-N" + "SMILES": "N[C@H](c1(cccc(F)c1))CC(=O)O", + "INCHIKEY": "GZNJUJNKZBHINS-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh_4OMe", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(4-OMe))", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3F_4Cl", + "FULL_NAME": "(S)-3-Amino-3-(4-chloro-3-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-F,4-Cl))", + "IUPAC": "(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 211.21699999999998, - "LOGP": 0.14050000000000007, - "TPSA": 92.78000000000002, - "POPULARITY": 5.2, + "MOL_WT": 217.62699999999998, + "LOGP": 1.9536, + "TPSA": 63.32000000000001, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(OC)cc1))[C@@H](O)C(=O)O", - "INCHIKEY": "CMDQTUROESJWHM-RKDXNWHRSA-N" + "SMILES": "N[C@H](c1(ccc(Cl)c(F)c1))CC(=O)O", + "INCHIKEY": "TZAGNQQSZQQODK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh_3Me", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(m-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(3-Me))", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3I", + "FULL_NAME": "(3S)-3-amino-3-(3-iodophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-I))", + "IUPAC": "(3S)-3-amino-3-(3-iodophenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 195.218, - "LOGP": 0.44032000000000004, - "TPSA": 83.55, - "POPULARITY": 3.8, + "MOL_WT": 291.088, + "LOGP": 1.7657000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(C)c1))[C@@H](O)C(=O)O", - "INCHIKEY": "ALZYDSFTANAOHF-RKDXNWHRSA-N" + "SMILES": "N[C@H](c1(cccc(I)c1))CC(=O)O", + "INCHIKEY": "ZBOWULRIADNEHR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Lys_biotinyl", - "FULL_NAME": "N6-(6-(5-((3aR,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(biotinyl)", - "IUPAC": "(2S)-2-amino-6-(5-(4-((1R,2S,5S)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)pentylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3Me", + "FULL_NAME": "(S)-3-amino-3-(m-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-Me))", + "IUPAC": "(3S)-3-amino-3-(3-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 485.6510000000002, - "LOGP": 1.0872000000000024, - "TPSA": 162.64999999999998, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 179.21899999999997, + "LOGP": 1.4695200000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(=O)O", - "INCHIKEY": "KNQOLBXPUROEDZ-PFRQMTDMSA-N" + "SMILES": "N[C@H](c1(cccc(C)c1))CC(=O)O", + "INCHIKEY": "HMLYKNGYKKJNLC-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Orn_pyrazinoyl", - "FULL_NAME": "(S)-2-amino-5-(pyrazine-2-carboxamido)pentanoic acid", - "IUPAC_CONDENSED": "Orn(pyrazinoyl)", - "IUPAC": "(2S)-2-amino-5-(pyrazin-2-ylcarbonylamino)pentanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3NO2", + "FULL_NAME": "(S)-3-amino-3-(3-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-NO2))", + "IUPAC": "(3S)-3-amino-3-(3-nitrophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "delta", + "CLASS": "beta", "ANALOG": "Lys", - "MOL_WT": 238.24699999999996, - "LOGP": -0.6014999999999993, - "TPSA": 118.2, - "POPULARITY": 5.1, + "MOL_WT": 210.18899999999996, + "LOGP": 1.0693000000000001, + "TPSA": 106.46, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)c1(cnccn1))CCC[C@H](N)C(=O)O", - "INCHIKEY": "GJGIGJGNECGMMN-ZETCQYMHSA-N" + "SMILES": "N[C@H](c1(cccc(c1)[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "SJBFILRQMRECCK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "aMeGaba_3SOH", - "FULL_NAME": "(3S,4S)-4-amino-3-hydroxypentanoic acid", - "IUPAC_CONDENSED": "aMeGaba(3S-OH)", - "IUPAC": "(3S,4S)-4-amino-3-hydroxypentanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3OH", + "FULL_NAME": "(S)-3-amino-3-(3-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-OH))", + "IUPAC": "(3S)-3-amino-3-(3-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Ala", - "MOL_WT": 133.147, - "LOGP": -0.8308000000000006, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 181.19099999999995, + "LOGP": 0.8667, "TPSA": 83.55, - "POPULARITY": 11, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C)[C@@H](O)CC(=O)O", - "INCHIKEY": "KYYLCNHXZCPNBW-IMJSIDKUSA-N" + "SMILES": "N[C@H](c1(cccc(O)c1))CC(=O)O", + "INCHIKEY": "NYHNEKBZZXSUNO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Inp_4Ph", - "FULL_NAME": "4-phenylpiperidine-4-carboxylic acid", - "IUPAC_CONDENSED": "Inp(4-Ph)", - "IUPAC": "4-phenylpiperidine-4-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPh_3OMe", + "FULL_NAME": "(S)-3-amino-3-(3-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-OMe))", + "IUPAC": "(3S)-3-amino-3-(3-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Pro", - "MOL_WT": 205.257, - "LOGP": 1.3924, - "TPSA": 49.33, - "POPULARITY": 14.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 195.21799999999996, + "LOGP": 1.1697, + "TPSA": 72.55, + "POPULARITY": 10.1, "PROTECTED": "TRUE", - "SMILES": "N1CCC(CC1)(c2(ccccc2))C(=O)O", - "INCHIKEY": "DZZGGKPKWGPNJA-UHFFFAOYSA-N" + "SMILES": "N[C@H](c1(cccc(OC)c1))CC(=O)O", + "INCHIKEY": "FGMPGCPZEOXEES-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Tyr_35diI_Ph_35diI_4OH", - "FULL_NAME": "(S)-2-amino-3-(4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(3,5-diI,Ph(3,5-diI,4-OH))", - "IUPAC": "(2S)-2-amino-3-(4-((4-hydroxy-3,5-diiodophenyl)oxy)-3,5-diiodophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SPh_3OPh", + "FULL_NAME": "(3S)-3-amino-3-(3-phenoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(3-OPh))", + "IUPAC": "(3S)-3-amino-3-(3-phenoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 776.8720000000001, - "LOGP": 4.5573000000000015, - "TPSA": 92.78000000000002, - "POPULARITY": 6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 257.289, + "LOGP": 2.953400000000001, + "TPSA": 72.55, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cc(I)c(Oc1(cc(I)c(O)c(I)c1))c(I)c2))C(=O)O", - "INCHIKEY": "XUIIKFGFIJCVMT-LBPRGKRZSA-N" + "SMILES": "N[C@H](c2(cccc(Oc1(ccccc1))c2))CC(=O)O", + "INCHIKEY": "DOHHGYXZPWMNKT-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Gly_cHept", - "FULL_NAME": "(S)-2-amino-2-cycloheptylacetic acid", - "IUPAC_CONDENSED": "Gly(cHept)", - "IUPAC": "(2S)-2-amino-2-cycloheptylacetic acid", + "PQ_SYMBOL": "bAla_3SPh_4Br", + "FULL_NAME": "(S)-3-amino-3-(4-bromophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(4-Br))", + "IUPAC": "(3S)-3-amino-3-(4-bromophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.3687, + "MOL_WT": 244.08799999999997, + "LOGP": 1.9236, "TPSA": 63.32000000000001, - "POPULARITY": 5.6, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C1(CCCCCC1))C(=O)O", - "INCHIKEY": "GMLQOIMQMLOTNY-QMMMGPOBSA-N" - }, - { - "PQ_SYMBOL": "4-oxa-66-diMe-Pip", - "FULL_NAME": "(S)-6,6-dimethylmorpholine-3-carboxylic acid", - "IUPAC_CONDENSED": "4-oxa-6,6-diMe-Pip", - "IUPAC": "(3S)-6,6-dimethylmorpholine-3-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 159.185, - "LOGP": -0.16200000000000064, - "TPSA": 58.56, - "POPULARITY": 4, - "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](COC(C)(C)C1)C(=O)O", - "INCHIKEY": "GNGXTWQIBWAVCJ-YFKPBYRVSA-N" - }, - { - "PQ_SYMBOL": "D-Ser_EtOEtOEtN3", - "FULL_NAME": "O-(2-(2-(2-azidoethoxy)ethoxy)ethyl)-D-serine", - "IUPAC_CONDENSED": "D-Ser(EtOEtOEtN3)", - "IUPAC": "(2R)-2-amino-3-((2-((2-((2-azidoethyl)oxy)ethyl)oxy)ethyl)oxy)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 262.26599999999996, - "LOGP": -0.2416000000000001, - "TPSA": 139.77, - "POPULARITY": 2.7, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](COCCOCCOCCN=[N+]=[N-])C(=O)O", - "INCHIKEY": "BHNVZMHTTIZOKQ-MRVPVSSYSA-N" + "SMILES": "N[C@H](c1(ccc(Br)cc1))CC(=O)O", + "INCHIKEY": "RBOUYDUXPMAYMJ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Pro_4RPh", - "FULL_NAME": "(2R,4R)-4-phenylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(4R-Ph)", - "IUPAC": "(2R,4R)-4-phenylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPh_4CF3", + "FULL_NAME": "(S)-3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(4-CF3))", + "IUPAC": "(3S)-3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 191.23, - "LOGP": 1.2167, - "TPSA": 49.33, - "POPULARITY": 7.1, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 233.18899999999994, + "LOGP": 2.1799, + "TPSA": 63.32000000000001, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@@H](C1)c2(ccccc2))C(=O)O", - "INCHIKEY": "JHHOFXBPLJDHOR-VHSXEESVSA-N" + "SMILES": "N[C@H](c1(ccc(cc1)C(F)(F)F))CC(=O)O", + "INCHIKEY": "ABDRZHVLIRZFQO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "aBnPro", - "FULL_NAME": "(S)-2-benzylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "aBnPro", - "IUPAC": "(2S)-2-benzylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPh_4CN", + "FULL_NAME": "(S)-3-amino-3-(4-cyanophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(4-CN))", + "IUPAC": "(3S)-3-amino-3-(4-(nitrilomethyl)phenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 205.257, - "LOGP": 1.4359, - "TPSA": 49.33, - "POPULARITY": 7.3, - "PROTECTED": "TRUE", - "SMILES": "N1[C@@](CCC1)(Cc2(ccccc2))C(=O)O", - "INCHIKEY": "LIHLFIASPODZOB-LBPRGKRZSA-N" + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 190.20199999999997, + "LOGP": 1.03278, + "TPSA": 87.11, + "POPULARITY": 8.5, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](c1(ccc(C#N)cc1))CC(=O)O", + "INCHIKEY": "JFPLLJRLBHIJPS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Pro_3SOH", - "FULL_NAME": "(2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(3S-OH)", - "IUPAC": "(2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPh_4Cl", + "FULL_NAME": "(S)-3-amino-3-(4-chlorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(4-Cl))", + "IUPAC": "(3S)-3-amino-3-(4-chlorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 131.13100000000003, - "LOGP": -1.2062000000000004, - "TPSA": 69.56, - "POPULARITY": 7.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 199.63699999999997, + "LOGP": 1.8145000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.5, "PROTECTED": "TRUE", - "SMILES": "N1[C@H]([C@@H](O)CC1)C(=O)O", - "INCHIKEY": "BJBUEDPLEOHJGE-IUYQGCFVSA-N" + "SMILES": "N[C@H](c1(ccc(Cl)cc1))CC(=O)O", + "INCHIKEY": "BXGDBHAMTMMNTO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-22-diMe-oxazolidine-4-CO2H", - "FULL_NAME": "(R)-2,2-dimethyloxazolidine-4-carboxylic acid", - "IUPAC_CONDENSED": "D-2,2-diMe-oxazolidine-4-CO2H", - "IUPAC": "(4R)-2,2-dimethyl-oxazolidine-4-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPh_4F", + "FULL_NAME": "(S)-3-amino-3-(4-fluorophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(4-F))", + "IUPAC": "(3S)-3-amino-3-(4-fluorophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 145.158, - "LOGP": -0.20450000000000063, - "TPSA": 58.56, - "POPULARITY": 4.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 183.18199999999996, + "LOGP": 1.3002000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](COC1(C)C)C(=O)O", - "INCHIKEY": "PPWHHAIRIFSDCP-SCSAIBSYSA-N" + "SMILES": "N[C@H](c1(ccc(F)cc1))CC(=O)O", + "INCHIKEY": "CPGFMWPQXUXQRX-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Gly_cHept", - "FULL_NAME": "(R)-2-amino-2-cycloheptylacetic acid", - "IUPAC_CONDENSED": "D-Gly(cHept)", - "IUPAC": "(2R)-2-amino-2-cycloheptylacetic acid", + "PQ_SYMBOL": "bAla_3SPh_4Me", + "FULL_NAME": "(S)-3-amino-3-(p-tolyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(4-Me))", + "IUPAC": "(3S)-3-amino-3-(4-methylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.3687, + "MOL_WT": 179.21899999999997, + "LOGP": 1.4695200000000002, "TPSA": 63.32000000000001, - "POPULARITY": 4.1, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C1(CCCCCC1))C(=O)O", - "INCHIKEY": "GMLQOIMQMLOTNY-MRVPVSSYSA-N" + "SMILES": "N[C@H](c1(ccc(C)cc1))CC(=O)O", + "INCHIKEY": "XPDAKEOBPKFUAH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "D-Pro_3SMe", - "FULL_NAME": "(2R,3S)-3-methylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(3S-Me)", - "IUPAC": "(2R,3S)-3-methylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPh_4NO2", + "FULL_NAME": "(S)-3-amino-3-(4-nitrophenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(4-NO2))", + "IUPAC": "(3S)-3-amino-3-(4-nitrophenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 129.15900000000002, - "LOGP": 0.06899999999999967, - "TPSA": 49.33, - "POPULARITY": 9.9, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 210.18899999999996, + "LOGP": 1.0693, + "TPSA": 106.46, + "POPULARITY": 7.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@H]([C@@H](C)CC1)C(=O)O", - "INCHIKEY": "CNPSFBUUYIVHAP-CRCLSJGQSA-N" + "SMILES": "N[C@H](c1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", + "INCHIKEY": "JVQPVKJZKRICRR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Chg_Me", - "FULL_NAME": "(S)-2-amino-2-((1r,4S)-4-methylcyclohexyl)acetic acid", - "IUPAC_CONDENSED": "Chg(Me)", - "IUPAC": "(2S)-2-amino-2-(trans-4-methylcyclohexyl)acetic acid", + "PQ_SYMBOL": "bAla_3SPh_4OMe", + "FULL_NAME": "(S)-3-amino-3-(4-methoxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(4-OMe))", + "IUPAC": "(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 171.24, - "LOGP": 1.2245999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 5.8, + "MOL_WT": 195.21799999999996, + "LOGP": 1.1697, + "TPSA": 72.55, + "POPULARITY": 11.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H]1(CC[C@@H](C)CC1))C(=O)O", - "INCHIKEY": "UDUKPAOWJOMUSX-FXQIFTODSA-N" + "SMILES": "N[C@H](c1(ccc(OC)cc1))CC(=O)O", + "INCHIKEY": "NYTANCDDCQVQHG-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "aHyp_CHF2", - "FULL_NAME": "(2S,4S)-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "aHyp(CHF2)", - "IUPAC": "(2S,4S)-4-((difluoromethyl)oxy)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPh_4Ph", + "FULL_NAME": "(3S)-3-Amino-3-(4-phenylphenyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Ph(4-Ph))", + "IUPAC": "(3S)-3-amino-3-(4-phenylphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 181.138, - "LOGP": 0.0406999999999999, - "TPSA": 58.56, - "POPULARITY": 4.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 241.29, + "LOGP": 2.828100000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](OC(F)F)C1)C(=O)O", - "INCHIKEY": "YYWVQGXOBZCIRD-IMJSIDKUSA-N" + "SMILES": "N[C@H](c1(ccc(cc1)c2(ccccc2)))CC(=O)O", + "INCHIKEY": "BJZGTTDEOZUSRH-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "D-aallylPro", - "FULL_NAME": "(R)-2-allylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-aallylPro", - "IUPAC": "(2R)-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3SPr", + "FULL_NAME": "(S)-3-aminohexanoic acid", + "IUPAC_CONDENSED": "bAla(3S-Pr)", + "IUPAC": "(3S)-3-aminohexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 155.197, - "LOGP": 0.7693000000000001, - "TPSA": 49.33, - "POPULARITY": 5.3, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 14.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@@](CC=C)(CCC1)C(=O)O", - "INCHIKEY": "WRBBRKMXTLLAOB-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCC)CC(=O)O", + "INCHIKEY": "YIJFIIXHVSHQEN-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "D-Pip_4carbonyl", - "FULL_NAME": "(R)-4-oxopiperidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pip(4-carbonyl)", - "IUPAC": "(2R)-4-oxopiperidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3Sallyl", + "FULL_NAME": "(S)-3-aminohex-5-enoic acid", + "IUPAC_CONDENSED": "bAla(3S-allyl)", + "IUPAC": "(3S)-3-aminohex-5-enoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 143.142, - "LOGP": -0.6079000000000006, - "TPSA": 66.4, - "POPULARITY": 3.8, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 129.15900000000002, + "LOGP": 0.3645, + "TPSA": 63.32000000000001, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CC(=O)CC1)C(=O)O", - "INCHIKEY": "UAISREBYDOFHJY-RXMQYKEDSA-N" + "SMILES": "N[C@@H](CC=C)CC(=O)O", + "INCHIKEY": "UEMNCMYSSFWTCS-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "morpholine-2-CO2H_S", - "FULL_NAME": "(S)-morpholine-2-carboxylic acid", - "IUPAC_CONDENSED": "morpholine-2-CO2H(S)", - "IUPAC": "(2S)-morpholine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3Sbenzhydryl", + "FULL_NAME": "(S)-3-amino-4,4-diphenylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-benzhydryl)", + "IUPAC": "(3S)-3-amino-4,4-diphenylbutanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 131.131, - "LOGP": -0.9406000000000001, - "TPSA": 58.56, - "POPULARITY": 8.5, + "ANALOG": "Phe", + "MOL_WT": 255.31699999999998, + "LOGP": 2.6205000000000007, + "TPSA": 63.32000000000001, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N1C[C@H](OCC1)C(=O)O", - "INCHIKEY": "FYCRNRZIEVLZDO-BYPYZUCNSA-N" + "SMILES": "N[C@H](C(c1(ccccc1))c2(ccccc2))CC(=O)O", + "INCHIKEY": "BMWWMUHNEWGJJH-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "Tyr_35diI_Ph_3I_4OH", - "FULL_NAME": "(S)-2-amino-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(3,5-diI,Ph(3-I,4-OH))", - "IUPAC": "(2S)-2-amino-3-(4-((4-hydroxy-3-iodophenyl)oxy)-3,5-diiodophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Sbenzothiophen3yl", + "FULL_NAME": "(S)-3-amino-4-(benzo[b]thiophen-3-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-benzothiophen-3-yl)", + "IUPAC": "(3S)-3-amino-4-(1-benzothiophen-3-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 650.9760000000001, - "LOGP": 3.952700000000001, - "TPSA": 92.78000000000002, - "POPULARITY": 7, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 235.308, + "LOGP": 2.2458, + "TPSA": 63.32000000000001, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cc(I)c(Oc1(ccc(O)c(I)c1))c(I)c2))C(=O)O", - "INCHIKEY": "AUYYCJSJGJYCDS-LBPRGKRZSA-N" + "SMILES": "N[C@@H](Cc2(csc1(ccccc12)))CC(=O)O", + "INCHIKEY": "FGCYUNZSPGBIGH-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Pro_5SMe", - "FULL_NAME": "(2S,5S)-5-methylpyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(5S-Me)", - "IUPAC": "(2S,5S)-5-methylpyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3Sbut3enyl", + "FULL_NAME": "(S)-3-Amino-hept-6-enoic acid", + "IUPAC_CONDENSED": "bAla(3S-but-3-enyl)", + "IUPAC": "(3S)-3-aminohept-6-enoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 129.159, - "LOGP": 0.21149999999999974, - "TPSA": 49.33, - "POPULARITY": 12.6, + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 143.186, + "LOGP": 0.7545999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC[C@@H]1C)C(=O)O", - "INCHIKEY": "YNSYWEFVEIFJPZ-WHFBIAKZSA-N" + "SMILES": "N[C@@H](CCC=C)CC(=O)O", + "INCHIKEY": "IAWLQRWQXWXELQ-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Pro_44diF", - "FULL_NAME": "(R)-4,4-difluoropyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(4,4-diF)", - "IUPAC": "(2R)-4,4-difluoropyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3ScBu", + "FULL_NAME": "(S)-3-amino-3-cyclobutylpropanoic acid", + "IUPAC_CONDENSED": "bAla(3S-cBu)", + "IUPAC": "(3S)-3-amino-3-cyclobutylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 151.11200000000002, - "LOGP": 0.06819999999999976, - "TPSA": 49.33, - "POPULARITY": 7.6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](CC(F)(F)C1)C(=O)O", - "INCHIKEY": "ZPBIYZHGBPBZCK-GSVOUGTGSA-N" + "SMILES": "N[C@H](C1(CCC1))CC(=O)O", + "INCHIKEY": "BKTGHCWCUCSXIV-LURJTMIESA-N" }, { - "PQ_SYMBOL": "D-Phe_3Cl_4OMe", - "FULL_NAME": "(R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(3-Cl,4-OMe)", - "IUPAC": "(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3ScHex", + "FULL_NAME": "(S)-3-Amino-3-cyclohexylpropanoic acid", + "IUPAC_CONDENSED": "bAla(3S-cHex)", + "IUPAC": "(3S)-3-amino-3-cyclohexylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 229.66299999999998, - "LOGP": 1.303, - "TPSA": 72.55, - "POPULARITY": 6.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 9.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OC)c(Cl)c1))C(=O)O", - "INCHIKEY": "FVFCTFGTAWTEIF-MRVPVSSYSA-N" + "SMILES": "N[C@H](C1(CCCCC1))CC(=O)O", + "INCHIKEY": "XGRSAFKZAGGXJV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "NMe-D-Iva", - "FULL_NAME": "(R)-2-methyl-2-(methylamino)butanoic acid", - "IUPAC_CONDENSED": "Me-D-Iva", - "IUPAC": "(2R)-2-methyl-2-(methylamino)butanoic acid", + "PQ_SYMBOL": "bAla_3ScHexEt", + "FULL_NAME": "(3S)-3-amino-5-cyclohexylpentanoic acid", + "IUPAC_CONDENSED": "bAla(3S-cHexEt)", + "IUPAC": "(3S)-3-amino-5-cyclohexylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Val", - "MOL_WT": 131.175, - "LOGP": 0.4591, - "TPSA": 49.33, - "POPULARITY": 13.6, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 199.29399999999998, + "LOGP": 2.1489, + "TPSA": 63.32000000000001, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@](C)(CC)C(=O)O", - "INCHIKEY": "RLSXYPXVDGQGTN-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](CCC1(CCCCC1))CC(=O)O", + "INCHIKEY": "ANWIUBCLJDRQEF-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_2MeOH", - "FULL_NAME": "(S)-2-amino-3-(2-(hydroxymethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-MeOH)", - "IUPAC": "(2S)-2-amino-3-(2-(hydroxymethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3ScPent", + "FULL_NAME": "(3S)-3-Amino-3-cyclopentylpropanoic acid", + "IUPAC_CONDENSED": "bAla(3S-cPent)", + "IUPAC": "(3S)-3-amino-3-cyclopentylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 195.21799999999996, - "LOGP": 0.13329999999999997, - "TPSA": 83.55, - "POPULARITY": 3.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 157.21300000000002, + "LOGP": 0.9785999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1CO))C(=O)O", - "INCHIKEY": "VEKGNCOFKMYVGL-VIFPVBQESA-N" + "SMILES": "N[C@H](C1(CCCC1))CC(=O)O", + "INCHIKEY": "SPOIBOUMGDWHCR-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "2Pal_3NO2_5Me", - "FULL_NAME": "(S)-2-amino-3-(5-methyl-3-nitropyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "2Pal(3-NO2,5-Me)", - "IUPAC": "(2S)-2-amino-3-(5-methyl-3-nitropyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3ScPr", + "FULL_NAME": "(S)-3-amino-3-cyclopropylpropanoic acid", + "IUPAC_CONDENSED": "bAla(3S-cPr)", + "IUPAC": "(3S)-3-amino-3-cyclopropylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 225.20399999999998, - "LOGP": 0.25261999999999935, - "TPSA": 119.35000000000001, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ncc(C)cc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "PSBSSKWDWIWCRM-LURJTMIESA-N" + "SMILES": "N[C@H](C1(CC1))CC(=O)O", + "INCHIKEY": "IHWFMMMLMIDKCB-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "3Pal_5Me_6Cl", - "FULL_NAME": "(S)-2-amino-3-(6-chloro-5-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(5-Me,6-Cl)", - "IUPAC": "(2S)-2-amino-3-(6-chloro-5-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Sfur2yl", + "FULL_NAME": "(S)-3-amino-3-(furan-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-fur-2-yl)", + "IUPAC": "(3S)-3-amino-3-(furan-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 214.652, - "LOGP": 0.9978200000000002, - "TPSA": 76.21, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 155.153, + "LOGP": 0.7541, + "TPSA": 76.46, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(Cl)c(C)c1))C(=O)O", - "INCHIKEY": "XDZWZHNUKDYDIP-ZETCQYMHSA-N" + "SMILES": "N[C@H](c1(ccco1))CC(=O)O", + "INCHIKEY": "YIKVKIOGYSPIMP-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl_5CF3", - "FULL_NAME": "(S)-2-amino-3-(5-(trifluoromethyl)-1H-pyrazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(5-CF3))", - "IUPAC": "(2S)-2-amino-3-(5-(trifluoromethyl)-1H-pyrazol-4-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Sfurfuryl", + "FULL_NAME": "(S)-3-amino-4-(furan-2-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-furfuryl)", + "IUPAC": "(3S)-3-amino-4-(furan-2-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 223.15399999999997, - "LOGP": 0.38290000000000024, - "TPSA": 92, - "POPULARITY": 2.6, + "MOL_WT": 169.17999999999998, + "LOGP": 0.6240999999999999, + "TPSA": 76.46, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cn[nH]c1C(F)(F)F))C(=O)O", - "INCHIKEY": "OIIQGXBAVJMXLC-BYPYZUCNSA-N" + "SMILES": "N[C@@H](Cc1(ccco1))CC(=O)O", + "INCHIKEY": "ZIAIKPBTLUWDMG-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3SiBu", + "FULL_NAME": "L-Beta-Homoleucine", + "IUPAC_CONDENSED": "bAla(3S-iBu)", + "IUPAC": "(3S)-3-amino-5-methylhexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 229.66299999999998, - "LOGP": 1.3030000000000002, - "TPSA": 72.55, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 26.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1OC))C(=O)O", - "INCHIKEY": "CRVNEIVGFSMKNQ-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CC(C)C)CC(=O)O", + "INCHIKEY": "MLYMSIKVLAPCAK-LURJTMIESA-N" }, { - "PQ_SYMBOL": "1Nal_Me", - "FULL_NAME": "(S)-2-amino-3-(2-methylnaphthalen-1-yl)propanoic acid", - "IUPAC_CONDENSED": "1Nal(Me)", - "IUPAC": "(2S)-2-amino-3-(2-methylnaphthalen-1-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3SisohexylOCO", + "FULL_NAME": "bAla(3S-isohexylOCO)", + "IUPAC_CONDENSED": "bAla(3S-isohexylOCO)", + "IUPAC": "(3S)-3-amino-3-(((4-methylpentyl)oxy)carbonyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 229.279, - "LOGP": 2.10262, - "TPSA": 63.32000000000001, - "POPULARITY": 4.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 217.265, + "LOGP": 0.7677999999999994, + "TPSA": 89.62000000000002, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c(C)ccc1(ccccc12)))C(=O)O", - "INCHIKEY": "FTKYILMCBINOLV-ZDUSSCGKSA-N" + "SMILES": "N[C@H](C(=O)OCCCC(C)C)CC(=O)O", + "INCHIKEY": "QGLNGRJMRKNBLJ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl_1CHF2", - "FULL_NAME": "(S)-2-amino-3-(1-(difluoromethyl)-1H-pyrazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-CHF2))", - "IUPAC": "(2S)-2-amino-3-(1-(difluoromethyl)-1H-pyrazol-4-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Snaphth1yl", + "FULL_NAME": "(S)-3-amino-3-(naphthalen-1-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-naphth-1-yl)", + "IUPAC": "(3S)-3-amino-3-(naphthalen-1-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 205.16399999999996, - "LOGP": 0.23259999999999964, - "TPSA": 81.14, - "POPULARITY": 3.1, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 215.25199999999995, + "LOGP": 2.3143000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnn(c1)C(F)F))C(=O)O", - "INCHIKEY": "KHWMCCVACUKXCE-YFKPBYRVSA-N" + "SMILES": "N[C@H](c2(cccc1(ccccc12)))CC(=O)O", + "INCHIKEY": "BIOQBKBTOAMMDG-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-hPhe_3OCF3", - "FULL_NAME": "(R)-2-amino-4-(3-(trifluoromethoxy)phenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(3-OCF3)", - "IUPAC": "(2R)-2-amino-4-(3-((trifluoromethyl)oxy)phenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3Snaphth1ylmethyl", + "FULL_NAME": "(3S)-3-amino-4-naphthalen-1-ylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-naphth-1-ylmethyl)", + "IUPAC": "(3S)-3-amino-4-(naphthalen-1-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 263.2149999999999, - "LOGP": 1.9297, - "TPSA": 72.55, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 229.27899999999997, + "LOGP": 2.1843, + "TPSA": 63.32000000000001, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cccc(OC(F)(F)F)c1))C(=O)O", - "INCHIKEY": "XXWHKZICAUCGPQ-SECBINFHSA-N" + "SMILES": "N[C@@H](Cc1(cccc2(ccccc12)))CC(=O)O", + "INCHIKEY": "VEJIDCKYNSOIIN-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "hPhe_3OCF3", - "FULL_NAME": "(S)-2-amino-4-(3-(trifluoromethoxy)phenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(3-OCF3)", - "IUPAC": "(2S)-2-amino-4-(3-((trifluoromethyl)oxy)phenyl)butanoic acid", + "PQ_SYMBOL": "bAla_3Snaphth2yl", + "FULL_NAME": "(S)-3-amino-3-(naphthalen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-naphth-2-yl)", + "IUPAC": "(3S)-3-amino-3-(naphthalen-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 263.2149999999999, - "LOGP": 1.9297, - "TPSA": 72.55, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 215.25199999999995, + "LOGP": 2.3143000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(cccc(OC(F)(F)F)c1))C(=O)O", - "INCHIKEY": "XXWHKZICAUCGPQ-VIFPVBQESA-N" + "SMILES": "N[C@H](c2(ccc1(ccccc1c2)))CC(=O)O", + "INCHIKEY": "JASNXOXPNZWQRV-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Phe_25diCO2H", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)terephthalic acid", - "IUPAC_CONDENSED": "Phe(2,5-diCO2H)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzene-1,4-dicarboxylic acid", + "PQ_SYMBOL": "bAla_3Snaphth2ylmethyl", + "FULL_NAME": "(3S)-3-amino-4-naphthalen-2-ylbutanoic acid", + "IUPAC_CONDENSED": "bAla(3S-naphth-2-ylmethyl)", + "IUPAC": "(3S)-3-amino-4-(naphthalen-2-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 253.20999999999995, - "LOGP": 0.03739999999999977, - "TPSA": 137.92000000000002, - "POPULARITY": 2.2, + "MOL_WT": 229.27899999999997, + "LOGP": 2.1843, + "TPSA": 63.32000000000001, + "POPULARITY": 6.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](Cc2(ccc1(ccccc1c2)))CC(=O)O", + "INCHIKEY": "WSVMIVFELRCSPA-ZDUSSCGKSA-N" + }, + { + "PQ_SYMBOL": "bAla_3Spent3yl", + "FULL_NAME": "(3S)-3-amino-4-ethylhexanoic acid", + "IUPAC_CONDENSED": "bAla(3S-pent-3-yl)", + "IUPAC": "(3S)-3-amino-4-ethylhexanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 159.229, + "LOGP": 1.2245999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 11.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1C(=O)O)C(=O)O))C(=O)O", - "INCHIKEY": "JWPJTBJZZSTIPV-QMMMGPOBSA-N" + "SMILES": "N[C@H](C(CC)CC)CC(=O)O", + "INCHIKEY": "HOPWNSZDCHOHRY-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ala_benzofuran3yl", - "FULL_NAME": "(S)-2-amino-3-(benzofuran-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(benzofuran-3-yl)", - "IUPAC": "(2S)-2-amino-3-(1-benzofuran-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Sprop2ynyl", + "FULL_NAME": "(S)-3-aminohex-5-ynoic acid", + "IUPAC_CONDENSED": "bAla(3S-prop-2-ynyl)", + "IUPAC": "(3S)-3-aminohex-5-ynoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 205.21299999999997, - "LOGP": 1.3872, - "TPSA": 76.46, - "POPULARITY": 3.7, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 127.14299999999997, + "LOGP": -0.18829999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(coc1(ccccc12)))C(=O)O", - "INCHIKEY": "IIQKYWMOMQWBER-VIFPVBQESA-N" + "SMILES": "N[C@@H](CC#C)CC(=O)O", + "INCHIKEY": "DWFMCQGMVSIJBN-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_26diMe_4CONH2", - "FULL_NAME": "(S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,6-diMe,4-CONH2)", - "IUPAC": "(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Spyrazol4yl_1Me_3Br", + "FULL_NAME": "(3S)-3-amino-3-(3-bromo-1-methyl-1H-pyrazol-4-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-pyrazol-4-yl(1-Me,3-Br))", + "IUPAC": "(3S)-3-amino-3-(3-bromo-1-methyl-1H-pyrazol-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 236.27099999999996, - "LOGP": 0.3567400000000001, - "TPSA": 106.41000000000001, - "POPULARITY": 5.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 248.07999999999998, + "LOGP": 0.6570999999999998, + "TPSA": 81.14, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)cc(cc1C)C(=O)N))C(=O)O", - "INCHIKEY": "BUKDMWMYQQXMQS-JTQLQIEISA-N" + "SMILES": "N[C@H](c1(cn(C)nc1Br))CC(=O)O", + "INCHIKEY": "QTPMEZKCDYYJLT-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "D-Lys_CON_piperazino_4CH2CO2H", - "FULL_NAME": "N6-(4-(carboxymethyl)piperazine-1-carbonyl)-D-lysine", - "IUPAC_CONDENSED": "D-Lys(CON(piperazino(4-CH2CO2H)))", - "IUPAC": "(2R)-2-amino-6-(4-(2-hydroxy-2-oxoethyl)piperazin-1-ylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bAla_3Spyrid2yl", + "FULL_NAME": "(S)-3-Amino-3-(pyridin-2-YL)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-pyrid-2-yl)", + "IUPAC": "(3S)-3-amino-3-pyridin-2-ylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 316.35800000000006, - "LOGP": -1.019599999999996, - "TPSA": 136.2, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 166.17999999999998, + "LOGP": 0.5561, + "TPSA": 76.21, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC(=O)N1CCN(CC(=O)O)CC1)C(=O)O", - "INCHIKEY": "SBZYGFGUJJCDND-SNVBAGLBSA-N" + "SMILES": "N[C@H](c1(ccccn1))CC(=O)O", + "INCHIKEY": "WCLGSNNEAOFFCL-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol5yl_1Me", - "FULL_NAME": "(S)-2-amino-3-(1-methyl-1H-pyrazol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-5-yl(1-Me))", - "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-pyrazol-5-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Spyrid2yl_5Br", + "FULL_NAME": "(3S)-3-amino-3-(5-bromopyridin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-pyrid-2-yl(5-Br))", + "IUPAC": "(3S)-3-amino-3-(5-bromopyridin-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 169.184, - "LOGP": -0.6255000000000002, - "TPSA": 81.14, - "POPULARITY": 3.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 245.07599999999996, + "LOGP": 1.3186, + "TPSA": 76.21, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccnn1C))C(=O)O", - "INCHIKEY": "HUGPTUGINQUZCX-LURJTMIESA-N" + "SMILES": "N[C@H](c1(ccc(Br)cn1))CC(=O)O", + "INCHIKEY": "FARVNIMLDDARND-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_2CN_3Cl", - "FULL_NAME": "(S)-2-amino-3-(3-chloro-2-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CN,3-Cl)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-2-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Spyrid3yl", + "FULL_NAME": "(S)-3-amino-3-(pyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-pyrid-3-yl)", + "IUPAC": "(3S)-3-amino-3-(pyridin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 224.64699999999996, - "LOGP": 1.16608, - "TPSA": 87.11, - "POPULARITY": 2.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 166.17999999999998, + "LOGP": 0.5561, + "TPSA": 76.21, + "POPULARITY": 11.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(Cl)c1C#N))C(=O)O", - "INCHIKEY": "KGFGMPVUCKTCPO-VIFPVBQESA-N" + "SMILES": "N[C@H](c1(cccnc1))CC(=O)O", + "INCHIKEY": "QOTCEJINJFHMLO-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_3CF3_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4-chloro-3-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CF3,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-3-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Spyrid3yl_5Br", + "FULL_NAME": "(3S)-3-amino-3-(5-bromopyridin-3-yl)propanoic Acid", + "IUPAC_CONDENSED": "bAla(3S-pyrid-3-yl(5-Br))", + "IUPAC": "(3S)-3-amino-3-(5-bromopyridin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 267.63399999999996, - "LOGP": 2.3132, - "TPSA": 63.32000000000001, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 245.07599999999996, + "LOGP": 1.3186000000000002, + "TPSA": 76.21, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)c(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "LHPSDJVDEMVFGM-QMMMGPOBSA-N" + "SMILES": "N[C@H](c1(cncc(Br)c1))CC(=O)O", + "INCHIKEY": "FDBHAXKSSQPQMA-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_3CO2H_4F", - "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(3-CO2H,4-F)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "bAla_3Spyrid3yl_6Cl", + "FULL_NAME": "(3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-pyrid-3-yl(6-Cl))", + "IUPAC": "(3S)-3-amino-3-(6-chloropyridin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.19099999999997, - "LOGP": 0.47829999999999984, - "TPSA": 100.62000000000002, - "POPULARITY": 3.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 200.62499999999997, + "LOGP": 1.2095, + "TPSA": 76.21, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)c(c1)C(=O)O))C(=O)O", - "INCHIKEY": "TTYPJRVMUPGSMG-QMMMGPOBSA-N" + "SMILES": "N[C@H](c1(ccc(Cl)nc1))CC(=O)O", + "INCHIKEY": "CISKLWKYACVMGK-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_4CN", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-4-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,4-CN)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-4-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Spyrid3ylmethyl", + "FULL_NAME": "(S)-3-amino-4-(pyridin-3-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-pyrid-3-ylmethyl)", + "IUPAC": "(3S)-3-amino-4-(pyridin-3-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 224.647, - "LOGP": 1.1660800000000002, - "TPSA": 87.11, - "POPULARITY": 2.6, + "MOL_WT": 180.20699999999997, + "LOGP": 0.4261000000000001, + "TPSA": 76.21, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1Cl))C(=O)O", - "INCHIKEY": "BSWJGMXSISAJKF-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(cccnc1))CC(=O)O", + "INCHIKEY": "OODABKPTGCZGHL-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_3CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-2-methylbenzoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,3-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-methylbenzene-1-carboxylic acid", + "PQ_SYMBOL": "bAla_3Spyrid4yl_2Cl", + "FULL_NAME": "(S)-3-Amino-3-(2-chloropyridin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-pyrid-4-yl(2-Cl))", + "IUPAC": "(3S)-3-amino-3-(2-chloropyridin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999995, - "LOGP": 0.64762, - "TPSA": 100.62000000000002, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 200.625, + "LOGP": 1.2095000000000002, + "TPSA": 76.21, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C(=O)O)c1C))C(=O)O", - "INCHIKEY": "LNTRVTAJYIWVEJ-VIFPVBQESA-N" + "SMILES": "N[C@H](c1(ccnc(Cl)c1))CC(=O)O", + "INCHIKEY": "BHMDKFUSMUPTTM-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Ala_pyrid2yl_5Me", - "FULL_NAME": "(S)-2-amino-3-(5-methylpyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-2-yl(5-Me))", - "IUPAC": "(2S)-2-amino-3-(5-methylpyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Spyrid4ylmethyl", + "FULL_NAME": "(S)-3-amino-4-(pyridin-4-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-pyrid-4-ylmethyl)", + "IUPAC": "(3S)-3-amino-4-(pyridin-4-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", "MOL_WT": 180.20699999999997, - "LOGP": 0.3444200000000001, + "LOGP": 0.4261000000000001, "TPSA": 76.21, - "POPULARITY": 3.8, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)cn1))C(=O)O", - "INCHIKEY": "KGYQCBBDLIEYEA-QMMMGPOBSA-N" + "SMILES": "N[C@@H](Cc1(ccncc1))CC(=O)O", + "INCHIKEY": "HPMMXBBRJNNDBV-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_3NO2_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-nitrobenzoic acid", - "IUPAC_CONDENSED": "Phe(3-NO2,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-nitrobenzene-1-carboxylic acid", + "PQ_SYMBOL": "bAla_3SsBu_S", + "FULL_NAME": "(3S,4S)-3-amino-4-methylhexanoic acid", + "IUPAC_CONDENSED": "bAla(3S-sBu(S))", + "IUPAC": "(3S,4S)-3-amino-4-methylhexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 254.19799999999998, - "LOGP": 0.24739999999999973, - "TPSA": 143.76, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "Ile", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(c1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "RNUQYMVEKSTBCO-ZETCQYMHSA-N" + "SMILES": "N[C@H]([C@@H](C)CC)CC(=O)O", + "INCHIKEY": "JHEDYGILOIBOTL-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "Phe_4piperazin1yl", - "FULL_NAME": "(S)-2-amino-3-(4-(piperazin-1-yl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(piperazino)", - "IUPAC": "(2S)-2-amino-3-(4-(piperazin-1-yl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3StBu", + "FULL_NAME": "(3S)-3-amino-4,4-dimethylpentanoic acid", + "IUPAC_CONDENSED": "bAla(3S-tBu)", + "IUPAC": "(3S)-3-amino-4,4-dimethylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 249.3139999999999, - "LOGP": 0.05059999999999992, - "TPSA": 78.59, - "POPULARITY": 5.2, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 12.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)N2(CCNCC2)))C(=O)O", - "INCHIKEY": "IIDQBUPOQMTSDY-LBPRGKRZSA-N" + "SMILES": "N[C@H](C(C)(C)C)CC(=O)O", + "INCHIKEY": "MIMSUZKTGRXZNZ-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_6NO2", - "FULL_NAME": "(S)-2-amino-3-(2-methoxy-6-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,6-NO2)", - "IUPAC": "(2S)-2-amino-3-(2-methoxy-6-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Stetrahydropyran4yl", + "FULL_NAME": "(3S)-3-Amino-3-(oxan-4-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-tetrahydropyran-4-yl)", + "IUPAC": "(3S)-3-amino-3-(oxan-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 240.21499999999997, - "LOGP": 0.5578000000000001, - "TPSA": 115.69000000000001, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 173.212, + "LOGP": 0.21499999999999936, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(OC)cccc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "HDGUHYNXCFJPJO-ZETCQYMHSA-N" + "SMILES": "N[C@H](C1(CCOCC1))CC(=O)O", + "INCHIKEY": "LGOBVYUKERSQGZ-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_2CN_4CF3", - "FULL_NAME": "(S)-2-amino-3-(2-cyano-4-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CN,4-CF3)", - "IUPAC": "(2S)-2-amino-3-(2-(nitrilomethyl)-4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Sthiazol2yl", + "FULL_NAME": "(3S)-3-amino-3-(1,3-thiazol-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-thiazol-2-yl)", + "IUPAC": "(3S)-3-amino-3-(1,3-thiazol-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 258.1989999999999, - "LOGP": 1.5314800000000002, - "TPSA": 87.11, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 172.209, + "LOGP": 0.6176000000000001, + "TPSA": 76.21, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1C#N)C(F)(F)F))C(=O)O", - "INCHIKEY": "SICRQCBHBSNJDP-VIFPVBQESA-N" + "SMILES": "N[C@H](c1(nccs1))CC(=O)O", + "INCHIKEY": "RYXFYJOVBFTPTP-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "2Pal_5CO2H", - "FULL_NAME": "(S)-6-(2-amino-2-carboxyethyl)nicotinic acid", - "IUPAC_CONDENSED": "2Pal(5-CO2H)", - "IUPAC": "6-((2S)-2-amino-3-hydroxy-3-oxopropyl)pyridine-3-carboxylic acid", + "PQ_SYMBOL": "bAla_3Sthiazol2yl_5Br", + "FULL_NAME": "(3S)-3-amino-3-(5-bromo-1,3-thiazol-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-thiazol-2-yl(5-Br))", + "IUPAC": "(3S)-3-amino-3-(5-bromothiazol-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999996, - "LOGP": -0.2658000000000001, - "TPSA": 113.51, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 251.10499999999996, + "LOGP": 1.3801000000000003, + "TPSA": 76.21, "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cn1)C(=O)O))C(=O)O", - "INCHIKEY": "CBSMIRICWPPUPH-ZETCQYMHSA-N" + "SMILES": "N[C@H](c1(ncc(Br)s1))CC(=O)O", + "INCHIKEY": "INHMQMVQKLVSSP-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_4NH2_5CO2H", - "FULL_NAME": "(S)-2-amino-5-(2-amino-2-carboxyethyl)-4-chlorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,4-NH2,5-CO2H)", - "IUPAC": "2-amino-5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-chlorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "bAla_3Sthiazol5yl", + "FULL_NAME": "(3S)-3-amino-3-(1,3-thiazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-thiazol-5-yl)", + "IUPAC": "(3S)-3-amino-3-(thiazol-5-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 258.66099999999994, - "LOGP": 0.5748, - "TPSA": 126.64, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 172.209, + "LOGP": 0.6175999999999999, + "TPSA": 76.21, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C(=O)O)c(N)cc1Cl))C(=O)O", - "INCHIKEY": "QDWNMPNYQFMDJQ-QMMMGPOBSA-N" + "SMILES": "N[C@H](c1(cncs1))CC(=O)O", + "INCHIKEY": "KQNQTOWUBAHLBK-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Trp_4Me_Aza", - "FULL_NAME": "(S)-2-amino-3-(4-methyl-2H-indazol-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Trp(4-Me,Aza)", - "IUPAC": "(2S)-2-amino-3-(2-methyl-7,8-diazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-9-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Sthien2yl", + "FULL_NAME": "(S)-3-amino-3-(thiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-thien-2-yl)", + "IUPAC": "(3S)-3-amino-3-(thiophen-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 219.24399999999997, - "LOGP": 0.8257199999999998, - "TPSA": 92.00000000000001, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 171.221, + "LOGP": 1.2226000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 9.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2([nH]nc1(cccc(C)c12)))C(=O)O", - "INCHIKEY": "PPSMVMLVNMWRQL-ZETCQYMHSA-N" + "SMILES": "N[C@H](c1(cccs1))CC(=O)O", + "INCHIKEY": "GYAYLYLPTPXESE-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "3-azaBCH3101S2S5R-2-CO2H", - "FULL_NAME": "(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid", - "IUPAC_CONDENSED": "3-azaBCH[3.1.0](1S,2S,5R)-2-CO2H", - "IUPAC": "(1S,2S,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid", + "PQ_SYMBOL": "bAla_3Sthien2yl_4Br", + "FULL_NAME": "(3S)-3-Amino-3-(4-bromothiophen-2-YL)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-thien-2-yl(4-Br))", + "IUPAC": "(3S)-3-amino-3-(4-bromothiophen-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 127.14299999999999, - "LOGP": -0.3211000000000002, - "TPSA": 49.33, - "POPULARITY": 10.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 250.117, + "LOGP": 1.9851, + "TPSA": 63.32000000000001, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H]([C@H]1(C[C@H]1C2))C(=O)O", - "INCHIKEY": "JBDOTWVUXVXVDR-YUPRTTJUSA-N" + "SMILES": "N[C@H](c1(cc(Br)cs1))CC(=O)O", + "INCHIKEY": "NOOFILCZCFLGBV-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "2-amino-Ac5c_1R_2R", - "FULL_NAME": "(1R,2R)-2-aminocyclopentane-1-carboxylic acid", - "IUPAC_CONDENSED": "2-amino-Ac5c(1R,2R)", - "IUPAC": "(1R,2R)-2-aminocyclopentanecarboxylic acid", + "PQ_SYMBOL": "bAla_3Sthien2yl_5Br", + "FULL_NAME": "(3S)-3-Amino-3-(5-bromothiophen-2-YL)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-thien-2-yl(5-Br))", + "IUPAC": "(3S)-3-amino-3-(5-bromothiophen-2-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, + "ANALOG": "X", + "MOL_WT": 250.11699999999996, + "LOGP": 1.9851, "TPSA": 63.32000000000001, - "POPULARITY": 8.3, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1[C@@H](CCC1)C(=O)O", - "INCHIKEY": "JWYOAMOZLZXDER-RFZPGFLSSA-N" + "SMILES": "N[C@H](c1(ccc(Br)s1))CC(=O)O", + "INCHIKEY": "ULEZVSZRHZKPRW-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3Rnaphth1yl", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(naphthalen-1-yl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-naphth-1-yl)", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(naphthalen-1-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3Sthien2ylmethyl", + "FULL_NAME": "(S)-3-amino-4-(thiophen-2-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-thien-2-ylmethyl)", + "IUPAC": "(3S)-3-amino-4-(thiophen-2-yl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Phe", + "MOL_WT": 185.24799999999996, + "LOGP": 1.0926, + "TPSA": 63.32000000000001, + "POPULARITY": 6.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](Cc1(cccs1))CC(=O)O", + "INCHIKEY": "LRHQHHDPWZCVTR-ZCFIWIBFSA-N" + }, + { + "PQ_SYMBOL": "bAla_3Sthien3yl", + "FULL_NAME": "(S)-3-amino-3-(thiophen-3-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3S-thien-3-yl)", + "IUPAC": "(3S)-3-amino-3-(thiophen-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 231.25099999999998, - "LOGP": 1.2851000000000001, - "TPSA": 83.55, - "POPULARITY": 3.3, + "MOL_WT": 171.22099999999998, + "LOGP": 1.2226000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c2(cccc1(ccccc12)))[C@@H](O)C(=O)O", - "INCHIKEY": "JWGUPWBKDSQFQO-VXGBXAGGSA-N" + "SMILES": "N[C@H](c1(ccsc1))CC(=O)O", + "INCHIKEY": "UPDVATYZQLTZOZ-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_2NH2_45diMe", - "FULL_NAME": "(S)-2-amino-3-(2-amino-4,5-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NH2,4,5-diMe)", - "IUPAC": "(2S)-2-amino-3-(2-amino-4,5-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3Sthien3ylmethyl", + "FULL_NAME": "(S)-3-amino-4-(thiophen-3-yl)butanoic acid", + "IUPAC_CONDENSED": "bAla(3S-thien-3-ylmethyl)", + "IUPAC": "(3S)-3-amino-4-(thiophen-3-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 208.26099999999997, - "LOGP": 0.8400399999999999, - "TPSA": 89.34, - "POPULARITY": 3, + "MOL_WT": 185.24799999999996, + "LOGP": 1.0926, + "TPSA": 63.32000000000001, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)c(C)cc1N))C(=O)O", - "INCHIKEY": "GYURMXIHJKDLFC-JTQLQIEISA-N" + "SMILES": "N[C@@H](Cc1(ccsc1))CC(=O)O", + "INCHIKEY": "AZWUDBISUBOQFK-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_2OCHF2", - "FULL_NAME": "(S)-2-amino-3-(2-(difluoromethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OCHF2)", - "IUPAC": "(2S)-2-amino-3-(2-((difluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3_b_b_btetraMe", + "FULL_NAME": "3-Amino-2,2-dimethylpentanoic acid", + "IUPAC_CONDENSED": "bAla(3,b,b,b-tetraMe)", + "IUPAC": "3-amino-2,2-dimethylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 231.19799999999995, - "LOGP": 1.2424000000000002, - "TPSA": 72.55, - "POPULARITY": 3.5, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 10.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1OC(F)F))C(=O)O", - "INCHIKEY": "BKVQCKOCBSJQSZ-ZETCQYMHSA-N" + "SMILES": "NC(CC)C(C)(C)C(=O)O", + "INCHIKEY": "WCQRSICZSNMTGE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3dioxolan2yl_4F", - "FULL_NAME": "(S)-3-(3-(1,3-dioxolan-2-yl)-4-fluorophenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Phe(3-dioxolan-2-yl,4-F)", - "IUPAC": "(2S)-2-amino-3-(3-(1,3-dioxolan-2-yl)-4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3cPr", + "FULL_NAME": "3-Amino-3-cyclopropylpropanoic acid", + "IUPAC_CONDENSED": "bAla(3-cPr)", + "IUPAC": "3-amino-3-cyclopropylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 255.24499999999995, - "LOGP": 0.8255000000000001, - "TPSA": 81.78, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)c(c1)C2(OCCO2)))C(=O)O", - "INCHIKEY": "DGZXCMKXBRQXKR-JTQLQIEISA-N" + "SMILES": "NC(C1(CC1))CC(=O)O", + "INCHIKEY": "IHWFMMMLMIDKCB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3OMe_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4-amino-3-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OMe,4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-amino-3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3naphth1yl", + "FULL_NAME": "3-amino-3-naphthalen-1-ylpropanoic acid", + "IUPAC_CONDENSED": "bAla(3-naphth-1-yl)", + "IUPAC": "3-amino-3-(naphthalen-1-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 210.23299999999998, - "LOGP": 0.23179999999999995, - "TPSA": 98.57000000000001, - "POPULARITY": 4.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 215.25199999999995, + "LOGP": 2.3143000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)c(OC)c1))C(=O)O", - "INCHIKEY": "KLAAHRYLQZIIGB-QMMMGPOBSA-N" + "SMILES": "NC(c1(cccc2(ccccc12)))CC(=O)O", + "INCHIKEY": "BIOQBKBTOAMMDG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2CF3_5NH2", - "FULL_NAME": "(S)-2-amino-3-(5-amino-2-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CF3,5-NH2)", - "IUPAC": "(2S)-2-amino-3-(5-amino-2-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3naphth2yl", + "FULL_NAME": "3-amino-3-(naphthalen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-naphth-2-yl)", + "IUPAC": "3-amino-3-(naphthalen-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.20399999999995, - "LOGP": 1.242, - "TPSA": 89.34, - "POPULARITY": 2.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 215.25199999999995, + "LOGP": 2.3143000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(N)ccc1C(F)(F)F))C(=O)O", - "INCHIKEY": "SMBXSNYNBPTNKX-QMMMGPOBSA-N" + "SMILES": "NC(c2(ccc1(ccccc1c2)))CC(=O)O", + "INCHIKEY": "JASNXOXPNZWQRV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_5CN_6OMe", - "FULL_NAME": "(S)-2-amino-3-(5-cyano-6-methoxypyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(5-CN,6-OMe)", - "IUPAC": "(2S)-2-amino-3-(6-methoxy-5-(nitrilomethyl)pyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3pyrid2yl", + "FULL_NAME": "3-Amino-3-(pyridin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-pyrid-2-yl)", + "IUPAC": "3-amino-3-(pyridin-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 221.21599999999998, - "LOGP": -0.08372000000000007, - "TPSA": 109.23, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 166.17999999999998, + "LOGP": 0.5561, + "TPSA": 76.21, + "POPULARITY": 8.0, + "PROTECTED": "TRUE", + "SMILES": "NC(c1(ccccn1))CC(=O)O", + "INCHIKEY": "WCLGSNNEAOFFCL-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "bAla_3pyrid3yl_6OMe", + "FULL_NAME": "3-Amino-3-(6-methoxypyridin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-pyrid-3-yl(6-OMe))", + "IUPAC": "3-amino-3-(6-methoxypyridin-3-yl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 196.206, + "LOGP": 0.5647, + "TPSA": 85.44000000000001, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(OC)c(C#N)c1))C(=O)O", - "INCHIKEY": "VUBMAFIAVNEGMY-QMMMGPOBSA-N" + "SMILES": "NC(c1(ccc(OC)nc1))CC(=O)O", + "INCHIKEY": "JWSDJSZHYFNBEN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "2Pal_3NO2_6OMe", - "FULL_NAME": "(S)-2-amino-3-(6-methoxy-3-nitropyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "2Pal(3-NO2,6-OMe)", - "IUPAC": "(2S)-2-amino-3-(6-methoxy-3-nitropyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3pyrid4yl", + "FULL_NAME": "3-Amino-3-(pyridin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-pyrid-4-yl)", + "IUPAC": "3-amino-3-(pyridin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 241.20299999999997, - "LOGP": -0.047200000000000186, - "TPSA": 128.57999999999998, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 166.17999999999998, + "LOGP": 0.5561, + "TPSA": 76.21, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(nc(OC)ccc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "UTVNIPLKQNCQFP-YFKPBYRVSA-N" + "SMILES": "NC(c1(ccncc1))CC(=O)O", + "INCHIKEY": "HELGKMIKUOPFTO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_4CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)isonicotinic acid", - "IUPAC_CONDENSED": "3Pal(4-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)pyridine-4-carboxylic acid", + "PQ_SYMBOL": "bAla_3pyrid4yl_2Cl_6Me", + "FULL_NAME": "3-Amino-3-(2-chloro-6-methylpyridin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-pyrid-4-yl(2-Cl,6-Me))", + "IUPAC": "3-amino-3-(2-chloro-6-methylpyridin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999996, - "LOGP": -0.2658000000000001, - "TPSA": 113.51, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 214.652, + "LOGP": 1.5179200000000002, + "TPSA": 76.21, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnccc1C(=O)O))C(=O)O", - "INCHIKEY": "DZARCKLHJFEXDG-ZETCQYMHSA-N" + "SMILES": "NC(c1(cc(C)nc(Cl)c1))CC(=O)O", + "INCHIKEY": "WHOUBDGFPXGXJJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_5Me", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,5-Me)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3tBu", + "FULL_NAME": "3-Amino-4,4-dimethylpentanoic acid", + "IUPAC_CONDENSED": "bAla(3-tBu)", + "IUPAC": "3-amino-4,4-dimethylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.66399999999996, - "LOGP": 1.6028200000000001, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 3.2, + "POPULARITY": 11.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)ccc1Cl))C(=O)O", - "INCHIKEY": "XRAMSSIKOIODOJ-VIFPVBQESA-N" + "SMILES": "NC(C(C)(C)C)CC(=O)O", + "INCHIKEY": "MIMSUZKTGRXZNZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2NH2_5CN", - "FULL_NAME": "(S)-2-amino-3-(2-amino-5-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NH2,5-CN)", - "IUPAC": "(2S)-2-amino-3-(2-amino-5-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_3tetrahydropyran4yl", + "FULL_NAME": "3-Amino-3-(oxan-4-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-tetrahydropyran-4-yl)", + "IUPAC": "3-amino-3-(oxan-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 205.21699999999998, - "LOGP": 0.09487999999999991, - "TPSA": 113.13000000000001, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 173.212, + "LOGP": 0.21499999999999936, + "TPSA": 72.55, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C#N)ccc1N))C(=O)O", - "INCHIKEY": "VUXLQLGTQIWNFI-VIFPVBQESA-N" + "SMILES": "NC(C1(CCOCC1))CC(=O)O", + "INCHIKEY": "LGOBVYUKERSQGZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3CO2H_4Cl", - "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2-chlorobenzoic acid", - "IUPAC_CONDENSED": "Phe(3-CO2H,4-Cl)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-chlorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "bAla_3thien2yl", + "FULL_NAME": "3-Amino-3-(thiophen-2-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-thien-2-yl)", + "IUPAC": "3-amino-3-(thiophen-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 243.646, - "LOGP": 0.9926000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 3.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 171.221, + "LOGP": 1.2226000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)c(c1)C(=O)O))C(=O)O", - "INCHIKEY": "CZQFEVBWZSZLCJ-QMMMGPOBSA-N" + "SMILES": "NC(c1(cccs1))CC(=O)O", + "INCHIKEY": "GYAYLYLPTPXESE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_2F_6Me", - "FULL_NAME": "(S)-2-amino-3-(2-fluoro-6-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-F,6-Me)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-6-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3thien3yl", + "FULL_NAME": "3-Amino-3-(3-thienyl)propanoic acid", + "IUPAC_CONDENSED": "bAla(3-thien-3-yl)", + "IUPAC": "3-amino-3-(thiophen-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 198.19699999999997, - "LOGP": 0.4835199999999999, - "TPSA": 76.21, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 171.22099999999998, + "LOGP": 1.2226000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)nc1F))C(=O)O", - "INCHIKEY": "XWRABTWEQNXYTG-ZETCQYMHSA-N" + "SMILES": "NC(c1(ccsc1))CC(=O)O", + "INCHIKEY": "UPDVATYZQLTZOZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_23dihydrobenzodioxin6yl", - "FULL_NAME": "(S)-2-amino-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(2,3-dihydrobenzodioxin-6-yl)", - "IUPAC": "(2S)-2-amino-3-(2,5-dioxabicyclo[4.4.0]deca-1(10),6,8-trien-8-yl)propanoic acid", + "PQ_SYMBOL": "bAla_3undecyl", + "FULL_NAME": "3-Aminotetradecanoic acid", + "IUPAC_CONDENSED": "bAla(3-undecyl)", + "IUPAC": "3-aminotetradecanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 223.22799999999995, - "LOGP": 0.41219999999999984, - "TPSA": 81.78, - "POPULARITY": 6.6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 243.39099999999996, + "LOGP": 3.7093000000000025, + "TPSA": 63.32000000000001, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(OCCOc1c2)))C(=O)O", - "INCHIKEY": "HPGGFMVTHJHFTK-QMMMGPOBSA-N" + "SMILES": "NC(CCCCCCCCCCC)CC(=O)O", + "INCHIKEY": "MZHRIDJLZTWHJA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Dab_N3", - "FULL_NAME": "(S)-2-amino-4-azidobutanoic acid", - "IUPAC_CONDENSED": "Dab(N3)", - "IUPAC": "(2S)-2-amino-4-azidobutanoic acid", + "PQ_SYMBOL": "bAla_adamantyl", + "FULL_NAME": "(2-Amino-2-adamantyl)acetic acid", + "IUPAC_CONDENSED": "bAla(adamantyl)", + "IUPAC": "2-(2-aminoadamantan-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 144.13400000000001, - "LOGP": 0.09869999999999973, - "TPSA": 112.08, - "POPULARITY": 7.9, + "MOL_WT": 209.289, + "LOGP": 1.6147, + "TPSA": 63.32000000000001, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCN=[N+]=[N-])C(=O)O", - "INCHIKEY": "NNWQLZWAZSJGLY-VKHMYHEASA-N" + "SMILES": "NC2(C1(CC3(CC(C1)CC2C3)))CC(=O)O", + "INCHIKEY": "VOWMKAWURROZJG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "4Pal_2Cl_3CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-chloronicotinic acid", - "IUPAC_CONDENSED": "4Pal(2-Cl,3-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-chloropyridine-3-carboxylic acid", + "PQ_SYMBOL": "bAla_b_bdiCH2F", + "FULL_NAME": "NCC(CF)(CF)C(=O)O", + "IUPAC_CONDENSED": "bAla(b,b-diCH2F)", + "IUPAC": "3-amino-2,2-bis(fluoromethyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 244.634, - "LOGP": 0.38760000000000006, - "TPSA": 113.51, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 153.128, + "LOGP": -0.04489999999999977, + "TPSA": 63.32000000000001, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccnc(Cl)c1C(=O)O))C(=O)O", - "INCHIKEY": "WVRNWHJUAQFPOZ-YFKPBYRVSA-N" + "SMILES": "NCC(CF)(CF)C(=O)O", + "INCHIKEY": "XYFSSDLSVZLHGL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_15naphthyridinyl", - "FULL_NAME": "(S)-2-amino-3-(1,5-naphthyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(1,5-naphthyridinyl)", - "IUPAC": "(2S)-2-amino-3-(2,7-diazabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-4-yl)propanoic acid", + "PQ_SYMBOL": "bAla_b_bdiF", + "FULL_NAME": "3-Amino-2,2-difluoropropanoic acid", + "IUPAC_CONDENSED": "bAla(b,b-diF)", + "IUPAC": "3-amino-2,2-difluoropropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 217.22799999999998, - "LOGP": 0.5842, - "TPSA": 89.10000000000001, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 125.07399999999998, + "LOGP": -0.335, + "TPSA": 63.32000000000001, + "POPULARITY": 9.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cnc1(cccnc1c2)))C(=O)O", - "INCHIKEY": "PCOKBVVBDZEYDY-QMMMGPOBSA-N" + "SMILES": "NCC(F)(F)C(=O)O", + "INCHIKEY": "OEXAUVBPMONLBF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_5Ac", - "FULL_NAME": "(S)-3-(5-acetyl-2-methoxyphenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,5-Ac)", - "IUPAC": "(2S)-3-(5-(acetyl)-2-methoxyphenyl)-2-aminopropanoic acid", + "PQ_SYMBOL": "bAla_b_bdiMe", + "FULL_NAME": "3-amino-2,2-dimethyl-propionic acid", + "IUPAC_CONDENSED": "bAla(b,b-diMe)", + "IUPAC": "3-amino-2,2-dimethylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 237.25499999999994, - "LOGP": 0.8521999999999998, - "TPSA": 89.62, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 117.14799999999997, + "LOGP": 0.05590000000000023, + "TPSA": 63.32000000000001, + "POPULARITY": 17.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1OC)C(=O)C))C(=O)O", - "INCHIKEY": "YUVCAIOWQHLTOB-JTQLQIEISA-N" + "SMILES": "NCC(C)(C)C(=O)O", + "INCHIKEY": "DGNHGRLDBKAPEH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_5NH2", - "FULL_NAME": "(S)-2-amino-3-(5-amino-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,5-NH2)", - "IUPAC": "(2S)-2-amino-3-(5-amino-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_b_bdiMe_bCF3", + "FULL_NAME": "3-Amino-4,4,4-trifluoro-2,2-dimethylbutanoic acid", + "IUPAC_CONDENSED": "bAla(b,b-diMe,b-CF3)", + "IUPAC": "3-amino-4,4,4-trifluoro-2,2-dimethylbutanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999998, - "LOGP": 0.5316199999999995, - "TPSA": 89.34, - "POPULARITY": 4.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 185.145, + "LOGP": 0.9868000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(N)ccc1C))C(=O)O", - "INCHIKEY": "XIQZLXAKQBWHGM-VIFPVBQESA-N" + "SMILES": "NC(C(F)(F)F)C(C)(C)C(=O)O", + "INCHIKEY": "GHXPZXIZABWISS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_5CF3", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-5-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,5-CF3)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-5-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_b_bdiMe_bPh", + "FULL_NAME": "3-Amino-2,2-dimethyl-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "bAla(b,b-diMe,b-Ph)", + "IUPAC": "3-amino-2,2-dimethyl-3-phenylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 267.6339999999999, - "LOGP": 2.3132, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 193.24599999999995, + "LOGP": 1.7972000000000001, "TPSA": 63.32000000000001, - "POPULARITY": 2.6, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1Cl)C(F)(F)F))C(=O)O", - "INCHIKEY": "JTZHJIFNKMMHIZ-QMMMGPOBSA-N" + "SMILES": "NC(c1(ccccc1))C(C)(C)C(=O)O", + "INCHIKEY": "OQRIETIIFBOIRV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazin2yl_6Cl", - "FULL_NAME": "(S)-2-amino-3-(6-chloropyrazin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazin-2-yl(6-Cl))", - "IUPAC": "(2S)-2-amino-3-(6-chloropyrazin-2-yl)propanoic acid", + "PQ_SYMBOL": "bAla_b_bdiMe_bcBu", + "FULL_NAME": "3-Amino-3-cyclobutyl-2,2-dimethylpropanoic acid", + "IUPAC_CONDENSED": "bAla(b,b-diMe,b-cBu)", + "IUPAC": "3-amino-3-cyclobutyl-2,2-dimethylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 201.613, - "LOGP": 0.08439999999999975, - "TPSA": 89.10000000000001, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.2245999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cncc(Cl)n1))C(=O)O", - "INCHIKEY": "GRPSHIWZHGCARM-YFKPBYRVSA-N" + "SMILES": "NC(C1(CCC1))C(C)(C)C(=O)O", + "INCHIKEY": "YPJBZGRSMMVXAQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_8oxotetrahydronaphthyl", - "FULL_NAME": "(S)-2-amino-3-(8-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(8-oxo-tetrahydronaphthyl)", - "IUPAC": "(2S)-2-amino-3-(10-oxobicyclo[4.4.0]deca-1,3,5-trien-3-yl)propanoic acid", + "PQ_SYMBOL": "bAla_b_bdiMe_bcPr", + "FULL_NAME": "3-Amino-3-cyclopropyl-2,2-dimethylpropanoic acid", + "IUPAC_CONDENSED": "bAla(b,b-diMe,b-cPr)", + "IUPAC": "3-amino-3-cyclopropyl-2,2-dimethylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 233.26699999999997, - "LOGP": 1.1600000000000001, - "TPSA": 80.39, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 157.213, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(CCCC(=O)c1c2)))C(=O)O", - "INCHIKEY": "HGBFHEHWRSKRHP-NSHDSACASA-N" + "SMILES": "NC(C1(CC1))C(C)(C)C(=O)O", + "INCHIKEY": "WTSMQDGZFPWJOU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4iPr", - "FULL_NAME": "(S)-2-amino-3-(4-isopropylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-iPr)", - "IUPAC": "(2S)-2-amino-3-(4-(propan-2-yl)phenyl)propanoic acid", + "PQ_SYMBOL": "bAla_benzothiophen3yl", + "FULL_NAME": "3-Amino-2-[(1-benzothiophen-2-yl)methyl]propanoic acid", + "IUPAC_CONDENSED": "bAla(benzothiophen-3-yl)", + "IUPAC": "3-amino-2-((1-benzothiophen-2-yl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Phe", - "MOL_WT": 207.27299999999997, - "LOGP": 1.7644000000000002, + "MOL_WT": 235.308, + "LOGP": 2.1033, "TPSA": 63.32000000000001, - "POPULARITY": 5.9, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(C)C))C(=O)O", - "INCHIKEY": "CYHRSNOITZHLJN-NSHDSACASA-N" + "SMILES": "NCC(Cc2(cc1(ccccc1s2)))C(=O)O", + "INCHIKEY": "GBVRSSBIFRIIRQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_35diMe_4OMe", - "FULL_NAME": "(S)-2-amino-3-(4-methoxy-3,5-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3,5-diMe,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(4-methoxy-3,5-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "bAla_oxolan3yl", + "FULL_NAME": "3-Amino-2-(oxolan-3-yl)propanoic acid", + "IUPAC_CONDENSED": "bAla(oxolan-3-yl)", + "IUPAC": "3-amino-2-(oxolan-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 223.27199999999996, - "LOGP": 1.2664400000000002, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.31760000000000016, "TPSA": 72.55, - "POPULARITY": 4.3, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)c(OC)c(C)c1))C(=O)O", - "INCHIKEY": "ZNXKVMBAFAWSKI-JTQLQIEISA-N" + "SMILES": "NCC(C1(CCOC1))C(=O)O", + "INCHIKEY": "LFGQVAXQJPFPAD-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Pro_4RCF3", - "FULL_NAME": "(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(4R-CF3)", - "IUPAC": "(2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bHis_R", + "FULL_NAME": "(3R)-3-amino-3-(1H-imidazol-5-yl)propanoic acid", + "IUPAC_CONDENSED": "bHis(R)", + "IUPAC": "(3R)-3-amino-3-(1H-imidazol-5-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 183.12900000000002, - "LOGP": 0.6113999999999999, - "TPSA": 49.33, - "POPULARITY": 3.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 155.15699999999998, + "LOGP": -0.11579999999999996, + "TPSA": 92.0, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@H](C1)C(F)(F)F)C(=O)O", - "INCHIKEY": "GBECQKOJMXNJCV-QWWZWVQMSA-N" + "SMILES": "N[C@@H](c1(cnc[nH]1))CC(=O)O", + "INCHIKEY": "BBGYWNCGOUEKBO-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "Pro_4SCF3", - "FULL_NAME": "(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(4S-CF3)", - "IUPAC": "(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bLeu", + "FULL_NAME": "3-amino-4-methylpentanoic acid", + "IUPAC_CONDENSED": "bLeu", + "IUPAC": "3-amino-4-methylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 183.12900000000002, - "LOGP": 0.6113999999999999, - "TPSA": 49.33, - "POPULARITY": 6.4, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.44439999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 15.1, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](C1)C(F)(F)F)C(=O)O", - "INCHIKEY": "GBECQKOJMXNJCV-IMJSIDKUSA-N" + "SMILES": "NC(C(C)C)CC(=O)O", + "INCHIKEY": "GLUJNGJDHCTUJY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_4NO2_5NH2", - "FULL_NAME": "(S)-2-amino-3-(5-amino-2-methyl-4-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,4-NO2,5-NH2)", - "IUPAC": "(2S)-2-amino-3-(5-amino-2-methyl-4-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "bLeu_R", + "FULL_NAME": "L-Beta-Leucine, L-Beta-Homo-Valine", + "IUPAC_CONDENSED": "bLeu(R)", + "IUPAC": "(3R)-3-amino-4-methylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 239.23099999999997, - "LOGP": 0.4398200000000001, - "TPSA": 132.48, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.44439999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 22.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(N)c(cc1C)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "IQNOJBHCHICZEE-QMMMGPOBSA-N" + "SMILES": "N[C@@H](C(C)C)CC(=O)O", + "INCHIKEY": "GLUJNGJDHCTUJY-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Phe_2_1SMOMEt_4F", - "FULL_NAME": "(S)-2-amino-3-(4-fluoro-2-((S)-1-(methoxymethoxy)ethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-(1S-MOM-Et),4-F)", - "IUPAC": "(2S)-2-amino-3-(4-fluoro-2-((1S)-1-(methoxymethoxy)ethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bLeu_R_Me", + "FULL_NAME": "(3R)-3-amino-5,5-dimethylhexanoic acid", + "IUPAC_CONDENSED": "bLeu(R,Me)", + "IUPAC": "(3R)-3-amino-5,5-dimethylhexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 271.28799999999995, - "LOGP": 1.4616, - "TPSA": 81.78, + "CLASS": "beta", + "ANALOG": "Leu", + "MOL_WT": 159.22899999999998, + "LOGP": 1.2245999999999997, + "TPSA": 63.32000000000001, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cc1[C@@H](OCOC)C))C(=O)O", - "INCHIKEY": "WDNZZOKSCVCYQP-UFBFGSQYSA-N" + "SMILES": "N[C@H](CC(C)(C)C)CC(=O)O", + "INCHIKEY": "ZBCPPTZVOXHDMT-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_35diMe_4F", - "FULL_NAME": "(S)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3,5-diMe,4-F)", - "IUPAC": "(2S)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "bLeu_S", + "FULL_NAME": "D-Beta-Leucine, D-Beta-Homo-Valine", + "IUPAC_CONDENSED": "bLeu(S)", + "IUPAC": "(3S)-3-amino-4-methylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 211.236, - "LOGP": 1.3969400000000003, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 131.175, + "LOGP": 0.44439999999999985, "TPSA": 63.32000000000001, - "POPULARITY": 2.7, + "POPULARITY": 15.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)c(F)c(C)c1))C(=O)O", - "INCHIKEY": "ZDXQFWPMVPQNOY-VIFPVBQESA-N" + "SMILES": "N[C@H](C(C)C)CC(=O)O", + "INCHIKEY": "GLUJNGJDHCTUJY-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_5CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-4-chlorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,5-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-chlorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "bLeu_b_bdiMe", + "FULL_NAME": "3-Amino-2,2,4-trimethylpentanoic acid", + "IUPAC_CONDENSED": "bLeu(b,b-diMe)", + "IUPAC": "3-amino-2,2,4-trimethylpentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 243.64599999999996, - "LOGP": 0.9926000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Val", + "MOL_WT": 159.22899999999998, + "LOGP": 1.0804999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1Cl)C(=O)O))C(=O)O", - "INCHIKEY": "VISXCDRQCJQUCY-QMMMGPOBSA-N" + "SMILES": "NC(C(C)C)C(C)(C)C(=O)O", + "INCHIKEY": "UQUZZTXRNBZFPZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Tyr_pyrid3ylmethyl", - "FULL_NAME": "(S)-2-amino-3-(4-(pyridin-3-ylmethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(pyrid-3-ylmethyl)", - "IUPAC": "(2S)-2-amino-3-(4-(((pyridin-3-yl)methyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "bLys_R", + "FULL_NAME": "(R)-3,6-diaminohexanoic acid", + "IUPAC_CONDENSED": "bLys(R)", + "IUPAC": "(3R)-3,6-diaminohexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 272.304, - "LOGP": 1.6150000000000002, - "TPSA": 85.44000000000001, - "POPULARITY": 3.9, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 146.19000000000003, + "LOGP": -0.4727000000000004, + "TPSA": 89.34, + "POPULARITY": 13.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc(OCc1(cccnc1))cc2))C(=O)O", - "INCHIKEY": "BPECVGYMQYNNFL-AWEZNQCLSA-N" + "SMILES": "N[C@H](CCCN)CC(=O)O", + "INCHIKEY": "QKEWQOJCHPFEAF-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "NMe-D-hArg", - "FULL_NAME": "N6-carbamimidoyl-N2-methyl-D-lysine", - "IUPAC_CONDENSED": "Me-D-hArg", - "IUPAC": "(2R)-6-(((amino)(imino)methyl)amino)-2-(methylamino)hexanoic acid", + "PQ_SYMBOL": "bLys_S", + "FULL_NAME": "beta-lysine", + "IUPAC_CONDENSED": "bLys(S)", + "IUPAC": "(3S)-3,6-diaminohexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 202.258, - "LOGP": -0.6876299999999982, - "TPSA": 111.23, - "POPULARITY": 5.4, + "CLASS": "beta", + "ANALOG": "Lys", + "MOL_WT": 146.19000000000003, + "LOGP": -0.4727000000000004, + "TPSA": 89.34, + "POPULARITY": 26.4, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@H](CCCCNC(=N)N)C(=O)O", - "INCHIKEY": "QPSLHZWJZSBVBL-ZCFIWIBFSA-N" + "SMILES": "N[C@@H](CCCN)CC(=O)O", + "INCHIKEY": "QKEWQOJCHPFEAF-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Ala_fur3yl", - "FULL_NAME": "(S)-2-amino-3-(3,5-dimethylisoxazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(fur-3-yl)", - "IUPAC": "(2S)-2-amino-3-(3,5-dimethylisoxazol-4-yl)propanoic acid", + "PQ_SYMBOL": "bPhe", + "FULL_NAME": "(3S)-3-amino-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "bPhe", + "IUPAC": "3-amino-3-phenylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 184.195, - "LOGP": 0.24584, - "TPSA": 89.35000000000001, - "POPULARITY": 4.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 165.19199999999998, + "LOGP": 1.1611, + "TPSA": 63.32000000000001, + "POPULARITY": 25.5, + "PROTECTED": "TRUE", + "SMILES": "NC(c1(ccccc1))CC(=O)O", + "INCHIKEY": "UJOYFRCOTPUKAK-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "bPhe_R", + "FULL_NAME": "(R)-3-amino-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "bPhe(R)", + "IUPAC": "(3R)-3-amino-3-phenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 165.19199999999998, + "LOGP": 1.1611, + "TPSA": 63.32000000000001, + "POPULARITY": 14.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](c1(ccccc1))CC(=O)O", + "INCHIKEY": "UJOYFRCOTPUKAK-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "bPhe_S", + "FULL_NAME": "(S)-3-amino-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "bPhe(S)", + "IUPAC": "(3S)-3-amino-3-phenylpropanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 165.19199999999998, + "LOGP": 1.1611, + "TPSA": 63.32000000000001, + "POPULARITY": 13.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)noc1C))C(=O)O", - "INCHIKEY": "JZUQZSLJKNNWNX-ZETCQYMHSA-N" + "SMILES": "N[C@H](c1(ccccc1))CC(=O)O", + "INCHIKEY": "UJOYFRCOTPUKAK-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid3yl_6Me", - "FULL_NAME": "(S)-2-amino-3-(6-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-3-yl(6-Me))", - "IUPAC": "(2S)-2-amino-3-(6-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro", + "FULL_NAME": "pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro", + "IUPAC": "pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.207, - "LOGP": 0.3444200000000001, - "TPSA": 76.21, - "POPULARITY": 4.1, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 115.13199999999999, + "LOGP": -0.31949999999999995, + "TPSA": 49.33, + "POPULARITY": 15.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)nc1))C(=O)O", - "INCHIKEY": "GDSXXYKEDGEVSD-QMMMGPOBSA-N" + "SMILES": "N1CC(CC1)C(=O)O", + "INCHIKEY": "JAEIBKXSIXOLOL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Trp_7OMe_Aza", - "FULL_NAME": "(S)-2-amino-3-(7-methoxy-1H-indazol-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Trp(7-OMe,Aza)", - "IUPAC": "(2S)-2-amino-3-(7-methoxy-1H-indazol-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro_3Bn", + "FULL_NAME": "3-Benzylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-Bn)", + "IUPAC": "3-benzylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 235.243, - "LOGP": 0.5258999999999998, - "TPSA": 101.23, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 205.257, + "LOGP": 1.2934, + "TPSA": 49.33, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(n[nH]c1(c(OC)cccc12)))C(=O)O", - "INCHIKEY": "LTVHIQCFBUQJDH-ZETCQYMHSA-N" + "SMILES": "N1CC(CC1)(Cc2(ccccc2))C(=O)O", + "INCHIKEY": "FMKXTSWVXJUTBQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrimid5yl_24diOMe", - "FULL_NAME": "(S)-2-amino-3-(2,4-dimethoxypyrimidin-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrimid-5-yl(2,4-diOMe))", - "IUPAC": "(2S)-2-amino-3-(2,4-dimethoxypyrimidin-5-yl)propanoic acid", + "PQ_SYMBOL": "bPro_3Bn_3Br", + "FULL_NAME": "3-[(3-Bromophenyl)methyl]pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-Bn(3-Br))", + "IUPAC": "3-((3-bromophenyl)methyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.21999999999997, - "LOGP": -0.5518000000000001, - "TPSA": 107.56000000000002, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 284.153, + "LOGP": 2.0559000000000003, + "TPSA": 49.33, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(OC)nc1OC))C(=O)O", - "INCHIKEY": "JYTTUNITGWYPBZ-LURJTMIESA-N" + "SMILES": "N1CC(CC1)(Cc2(cccc(Br)c2))C(=O)O", + "INCHIKEY": "SUXMIIRWISVRRJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh_4Me", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(p-tolyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(4-Me))", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3CF3", + "FULL_NAME": "3-(Trifluoromethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-CF3)", + "IUPAC": "3-(trifluoromethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 195.218, - "LOGP": 0.44032000000000004, - "TPSA": 83.55, - "POPULARITY": 4.2, + "ANALOG": "Pro", + "MOL_WT": 183.129, + "LOGP": 0.613, + "TPSA": 49.33, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccc(C)cc1))[C@@H](O)C(=O)O", - "INCHIKEY": "MXALXDNRLYPVEU-RKDXNWHRSA-N" + "SMILES": "N1CC(CC1)(C(F)(F)F)C(=O)O", + "INCHIKEY": "VEUBBZBEISLEIY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_dodecyl", - "FULL_NAME": "(S)-2-amino-3-(4-dodecylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(dodecyl)", - "IUPAC": "(2S)-2-amino-3-(4-dodecylphenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3CH2F", + "FULL_NAME": "3-(Fluoromethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-CH2F)", + "IUPAC": "3-(fluoromethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 333.516, - "LOGP": 5.104400000000005, - "TPSA": 63.32000000000001, - "POPULARITY": 3.1, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 147.149, + "LOGP": 0.02019999999999994, + "TPSA": 49.33, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CCCCCCCCCCCC))C(=O)O", - "INCHIKEY": "CQDWPJORSILBRL-FQEVSTJZSA-N" + "SMILES": "N1CC(CF)(CC1)C(=O)O", + "INCHIKEY": "KBRVKMHENNBCIY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_34diCN", - "FULL_NAME": "(S)-2-amino-3-(3,4-dicyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3,4-diCN)", - "IUPAC": "(2S)-2-amino-3-(3,4-bis(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3CHF2", + "FULL_NAME": "3-(Difluoromethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-CHF2)", + "IUPAC": "3-(difluoromethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.212, - "LOGP": 0.38436, - "TPSA": 110.89999999999999, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 165.139, + "LOGP": 0.3158, + "TPSA": 49.33, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)c(C#N)c1))C(=O)O", - "INCHIKEY": "CTNQYACBNXLFKC-JTQLQIEISA-N" + "SMILES": "N1CC(CC1)(C(F)F)C(=O)O", + "INCHIKEY": "IDWOXIDTJICYMU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_4Me", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,4-Me)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3CN", + "FULL_NAME": "3-Cyanopyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-CN)", + "IUPAC": "3-cyanopyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.66399999999996, - "LOGP": 1.6028200000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 4.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 140.142, + "LOGP": -0.42572000000000015, + "TPSA": 73.12, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)cc1Cl))C(=O)O", - "INCHIKEY": "HYFOYEOZSRIHPU-VIFPVBQESA-N" + "SMILES": "N1CC(C#N)(CC1)C(=O)O", + "INCHIKEY": "DNOCOYAIVTZNLH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid3yl_6Cl", - "FULL_NAME": "(S)-2-amino-3-(6-chloropyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-3-yl(6-Cl))", - "IUPAC": "(2S)-2-amino-3-(6-chloropyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro_3Et", + "FULL_NAME": "3-Ethylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-Et)", + "IUPAC": "3-ethylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 200.625, - "LOGP": 0.6894, - "TPSA": 76.21, - "POPULARITY": 3.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)nc1))C(=O)O", - "INCHIKEY": "UKRRFOGHAISFEZ-LURJTMIESA-N" + "SMILES": "N1CC(CC)(CC1)C(=O)O", + "INCHIKEY": "XDOVGXXGEKFORU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrimid5yl_2OMe", - "FULL_NAME": "(S)-2-amino-3-(2-methoxypyrimidin-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrimid-5-yl(2-OMe))", - "IUPAC": "(2S)-2-amino-3-(2-methoxypyrimidin-5-yl)propanoic acid", + "PQ_SYMBOL": "bPro_3F", + "FULL_NAME": "3-Fluoropyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-F)", + "IUPAC": "3-fluoropyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.194, - "LOGP": -0.5604, - "TPSA": 98.33, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 133.122, + "LOGP": -0.22740000000000032, + "TPSA": 49.33, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(OC)nc1))C(=O)O", - "INCHIKEY": "VEYAOPBCJJVULL-LURJTMIESA-N" + "SMILES": "N1CC(F)(CC1)C(=O)O", + "INCHIKEY": "IETFKCHBHKSILW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_4pentyl", - "FULL_NAME": "(S)-2-amino-3-(4'-pentyl-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(4-pentyl))", - "IUPAC": "(2S)-2-amino-3-(4-(4-pentylphenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3Me", + "FULL_NAME": "3-Methyl-pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-Me)", + "IUPAC": "3-methylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 311.425, - "LOGP": 4.040700000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 129.159, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 10.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)CCCCC)))C(=O)O", - "INCHIKEY": "DRQZIRXJBUEPGX-IBGZPJMESA-N" + "SMILES": "N1CC(C)(CC1)C(=O)O", + "INCHIKEY": "JXNPHMVNQPDXQI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrimid2yl_5CF3", - "FULL_NAME": "(S)-2-amino-3-(5-(trifluoromethyl)pyrimidin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrimid-2-yl(5-CF3))", - "IUPAC": "(2S)-2-amino-3-(5-(trifluoromethyl)pyrimidin-2-yl)propanoic acid", + "PQ_SYMBOL": "bPro_3MeOH", + "FULL_NAME": "3-(Hydroxymethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-MeOH)", + "IUPAC": "3-(hydroxymethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 235.16499999999996, - "LOGP": 0.44979999999999953, - "TPSA": 89.10000000000001, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.9570000000000003, + "TPSA": 69.56, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ncc(cn1)C(F)(F)F))C(=O)O", - "INCHIKEY": "AYVJTVGTIXPXRW-YFKPBYRVSA-N" + "SMILES": "N1CC(CO)(CC1)C(=O)O", + "INCHIKEY": "MBTICTHJXGKWKO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3MeOH", - "FULL_NAME": "(S)-2-amino-3-(3-(hydroxymethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-MeOH)", - "IUPAC": "(2S)-2-amino-3-(3-(hydroxymethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3OMe", + "FULL_NAME": "3-Methoxypyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-OMe)", + "IUPAC": "3-methoxypyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 195.21799999999996, - "LOGP": 0.13329999999999997, - "TPSA": 83.55, - "POPULARITY": 6.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5505000000000002, + "TPSA": 58.56, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)CO))C(=O)O", - "INCHIKEY": "OGLFMTLLZNGZPP-VIFPVBQESA-N" + "SMILES": "N1CC(OC)(CC1)C(=O)O", + "INCHIKEY": "HBJJGJFQUKZIPN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_6NO2", - "FULL_NAME": "(S)-2-amino-3-(2-methyl-6-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,6-NO2)", - "IUPAC": "(2S)-2-amino-3-(2-methyl-6-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3Ph", + "FULL_NAME": "3-Phenylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-Ph)", + "IUPAC": "3-phenylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 224.21599999999995, - "LOGP": 0.8576200000000003, - "TPSA": 106.46, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.0023000000000002, + "TPSA": 49.33, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)cccc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "CQWVFQSIMLVFKH-QMMMGPOBSA-N" + "SMILES": "N1CC(CC1)(c2(ccccc2))C(=O)O", + "INCHIKEY": "RFPPVLWOSUDHRI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_thien2yl_5Me", - "FULL_NAME": "(S)-2-amino-3-(5-methylthiophen-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(thien-2-yl(5-Me))", - "IUPAC": "(2S)-2-amino-3-(5-methylthiophen-2-yl)propanoic acid", + "PQ_SYMBOL": "bPro_3Ph_3Br", + "FULL_NAME": "3-(3-Bromophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-Ph(3-Br))", + "IUPAC": "3-(3-bromophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 185.24799999999996, - "LOGP": 1.01092, - "TPSA": 63.32000000000001, - "POPULARITY": 4.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 270.126, + "LOGP": 1.7648000000000004, + "TPSA": 49.33, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)s1))C(=O)O", - "INCHIKEY": "KNSCRQAEJYEVMU-ZETCQYMHSA-N" + "SMILES": "N1CC(CC1)(c2(cccc(Br)c2))C(=O)O", + "INCHIKEY": "GZNIOGJFWGIBNA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3F_4CN", - "FULL_NAME": "(S)-2-amino-3-(4-cyano-3-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-F,4-CN)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3Ph_4Br", + "FULL_NAME": "3-(4-Bromophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-Ph(4-Br))", + "IUPAC": "3-(4-bromophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.19199999999998, - "LOGP": 0.6517800000000002, - "TPSA": 87.11, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 270.126, + "LOGP": 1.7648000000000001, + "TPSA": 49.33, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)c(F)c1))C(=O)O", - "INCHIKEY": "FJKFNTQADLDHBJ-VIFPVBQESA-N" + "SMILES": "N1CC(CC1)(c2(ccc(Br)cc2))C(=O)O", + "INCHIKEY": "DBLRDQARIHEJKM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh_3F", - "FULL_NAME": "(2R,3R)-3-amino-3-(3-fluorophenyl)-2-hydroxypropanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(3-F))", - "IUPAC": "(2R,3R)-3-amino-3-(3-fluorophenyl)-2-hydroxypropanoic acid", + "PQ_SYMBOL": "bPro_3cBu", + "FULL_NAME": "3-Cyclobutylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-cBu)", + "IUPAC": "3-cyclobutylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 199.18099999999998, - "LOGP": 0.2710000000000002, - "TPSA": 83.55, - "POPULARITY": 4.9, + "ANALOG": "Pro", + "MOL_WT": 169.224, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(cccc(F)c1))[C@@H](O)C(=O)O", - "INCHIKEY": "XVPSWGNJNOSORO-HTQZYQBOSA-N" + "SMILES": "N1CC(CC1)(C2(CCC2))C(=O)O", + "INCHIKEY": "JTCNDAXCKDXASZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3Me_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-methylbenzoic acid", - "IUPAC_CONDENSED": "Phe(3-Me,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-methylbenzene-1-carboxylic acid", + "PQ_SYMBOL": "bPro_3cPent", + "FULL_NAME": "3-Cyclopentylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-cPent)", + "IUPAC": "3-cyclopentylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999998, - "LOGP": 0.64762, - "TPSA": 100.62000000000002, - "POPULARITY": 3.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 183.25099999999998, + "LOGP": 1.2409000000000001, + "TPSA": 49.33, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(C)c1))C(=O)O", - "INCHIKEY": "YVCMIJOXXDSFSD-VIFPVBQESA-N" + "SMILES": "N1CC(CC1)(C2(CCCC2))C(=O)O", + "INCHIKEY": "OQCVHDYDCXKESN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Trp_7Aza_Aza", - "FULL_NAME": "(S)-2-amino-3-(1H-pyrazolo[3,4-b]pyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Trp(7-Aza,Aza)", - "IUPAC": "(2S)-2-amino-3-(2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-7-yl)propanoic acid", + "PQ_SYMBOL": "bPro_3cPr", + "FULL_NAME": "3-Cyclopropylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-cPr)", + "IUPAC": "3-cyclopropylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 206.205, - "LOGP": -0.08770000000000083, - "TPSA": 104.89, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 155.197, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(n[nH]c1(ncccc12)))C(=O)O", - "INCHIKEY": "UMHZCXAVXBVPJL-LURJTMIESA-N" + "SMILES": "N1CC(CC1)(C2(CC2))C(=O)O", + "INCHIKEY": "LARLMQBLIFZIIP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3OBn_4Cbz", - "FULL_NAME": "(S)-2-amino-3-(3-(benzyloxy)-4-((benzyloxy)carbonyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OBn,4-Cbz)", - "IUPAC": "(2S)-2-amino-3-(3-benzyloxy-4-(benzyloxyformyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3iPr", + "FULL_NAME": "3-(Propan-2-yl)pyrrolidine-3-carboxylicacid", + "IUPAC_CONDENSED": "bPro(3-iPr)", + "IUPAC": "3-(propan-2-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 405.45000000000016, - "LOGP": 3.5770000000000026, - "TPSA": 98.85000000000001, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.7066999999999999, + "TPSA": 49.33, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc3(ccc(C(=O)OCc1(ccccc1))c(OCc2(ccccc2))c3))C(=O)O", - "INCHIKEY": "YZEQLHWHGJPHTM-NRFANRHFSA-N" + "SMILES": "N1CC(CC1)(C(C)C)C(=O)O", + "INCHIKEY": "HFZIHWZPKFWIBA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_35diCl_4OMe", - "FULL_NAME": "(S)-2-amino-3-(3,5-dichloro-4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3,5-diCl,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(3,5-dichloro-4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3tBu", + "FULL_NAME": "3-Tert-butylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-tBu)", + "IUPAC": "3-(tert-butyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 264.10799999999995, - "LOGP": 1.9564000000000001, - "TPSA": 72.55, - "POPULARITY": 4.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 171.23999999999998, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)c(OC)c(Cl)c1))C(=O)O", - "INCHIKEY": "ZSUQOXQAJJUKLS-QMMMGPOBSA-N" + "SMILES": "N1CC(CC1)(C(C)(C)C)C(=O)O", + "INCHIKEY": "DPSBPVYEBMGBQL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2F_6CN", - "FULL_NAME": "(S)-2-amino-3-(2-cyano-6-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,6-CN)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-6-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_3vinyl", + "FULL_NAME": "3-Ethenylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(3-vinyl)", + "IUPAC": "3-ethenylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.19199999999998, - "LOGP": 0.65178, - "TPSA": 87.11, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 141.17000000000002, + "LOGP": 0.23670000000000008, + "TPSA": 49.33, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(F)cccc1C#N))C(=O)O", - "INCHIKEY": "DNFPBPXJCMUWFH-VIFPVBQESA-N" + "SMILES": "N1CC(C=C)(CC1)C(=O)O", + "INCHIKEY": "ZNMVWJVQINWOLZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4piperazin1yl_4Me", - "FULL_NAME": "(S)-2-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(piperazino(4-Me))", - "IUPAC": "(2S)-2-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_R", + "FULL_NAME": "(R)-pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(R)", + "IUPAC": "(3R)-pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 263.3409999999999, - "LOGP": 0.3928000000000002, - "TPSA": 69.8, - "POPULARITY": 5.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 115.13199999999999, + "LOGP": -0.31949999999999995, + "TPSA": 49.33, + "POPULARITY": 13.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)N2(CCN(C)CC2)))C(=O)O", - "INCHIKEY": "NXYXFDRVWKVFEZ-ZDUSSCGKSA-N" + "SMILES": "N1C[C@@H](CC1)C(=O)O", + "INCHIKEY": "JAEIBKXSIXOLOL-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "Phe_2Ac_4F", - "FULL_NAME": "(S)-3-(2-acetyl-4-fluorophenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Phe(2-Ac,4-F)", - "IUPAC": "(2S)-3-(2-(acetyl)-4-fluorophenyl)-2-aminopropanoic acid", + "PQ_SYMBOL": "bPro_R_3RMe", + "FULL_NAME": "(R)-3-methylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(R,3R-Me)", + "IUPAC": "(3R)-3-methylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 225.21899999999997, - "LOGP": 0.9827000000000001, - "TPSA": 80.39, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 129.159, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cc1C(=O)C))C(=O)O", - "INCHIKEY": "YZAZKSCQRCDCSC-JTQLQIEISA-N" + "SMILES": "N1C[C@@](C)(CC1)C(=O)O", + "INCHIKEY": "JXNPHMVNQPDXQI-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "Phe_2OH_5tBu", - "FULL_NAME": "(S)-2-amino-3-(5-(tert-butyl)-2-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OH,5-tBu)", - "IUPAC": "(2S)-2-amino-3-(5-(tert-butyl)-2-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "bPro_R_3RMe_4RMe", + "FULL_NAME": "(3R,4R)-3,4-Dimethylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(R,3R-Me,4R-Me)", + "IUPAC": "(3R,4R)-3,4-dimethylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 237.29899999999995, - "LOGP": 1.6441000000000001, - "TPSA": 83.55, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.18599999999998, + "LOGP": 0.31659999999999994, + "TPSA": 49.33, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1O)C(C)(C)C))C(=O)O", - "INCHIKEY": "QTPBNPXYWOFVJR-JTQLQIEISA-N" + "SMILES": "N1C[C@@](C)([C@@H](C)C1)C(=O)O", + "INCHIKEY": "WGMNHEWFYKZQBE-FSPLSTOPSA-N" }, { - "PQ_SYMBOL": "Gln_PrNH2", - "FULL_NAME": "N5-(3-aminopropyl)-L-glutamine", - "IUPAC_CONDENSED": "Gln(PrNH2)", - "IUPAC": "(2S)-2-amino-4-((3-aminopropyl)carbamoyl)butanoic acid", + "PQ_SYMBOL": "bPro_R_4RMe", + "FULL_NAME": "(3R,4R)-4-methylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(R,4R-Me)", + "IUPAC": "(3R,4R)-4-methylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 203.24199999999996, - "LOGP": -1.3564999999999978, - "TPSA": 118.44000000000001, - "POPULARITY": 7.1, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": -0.07349999999999995, + "TPSA": 49.33, + "POPULARITY": 9.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)NCCCN)C(=O)O", - "INCHIKEY": "MTXBLJWLSGUGBT-LURJTMIESA-N" + "SMILES": "N1C[C@@H]([C@@H](C)C1)C(=O)O", + "INCHIKEY": "FLYSYPZJEXSTBV-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_4F", - "FULL_NAME": "(S)-2-amino-3-(4-fluoro-2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,4-F)", - "IUPAC": "(2S)-2-amino-3-(4-fluoro-2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bPro_R_4RPh", + "FULL_NAME": "cis-4-Phenylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(R,4R-Ph)", + "IUPAC": "(3R,4R)-4-phenylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 213.20799999999997, - "LOGP": 0.7887000000000002, - "TPSA": 72.55, - "POPULARITY": 3.1, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.0742, + "TPSA": 49.33, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cc1OC))C(=O)O", - "INCHIKEY": "AOIQADHQEFSRNL-QMMMGPOBSA-N" + "SMILES": "N1C[C@@H]([C@@H](C1)c2(ccccc2))C(=O)O", + "INCHIKEY": "XTJDGOQYFKHEJR-UWVGGRQHSA-N" }, { - "PQ_SYMBOL": "Phe_3CN_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4-amino-3-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CN,4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-amino-3-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_R_4SPh", + "FULL_NAME": "(3R,4S)-4-Phenylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(R,4S-Ph)", + "IUPAC": "(3R,4S)-4-phenylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 205.21699999999998, - "LOGP": 0.09487999999999985, - "TPSA": 113.13000000000001, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.0742, + "TPSA": 49.33, + "POPULARITY": 10.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)c(C#N)c1))C(=O)O", - "INCHIKEY": "KKCNCDSGUYFGLY-VIFPVBQESA-N" + "SMILES": "N1C[C@@H]([C@H](C1)c2(ccccc2))C(=O)O", + "INCHIKEY": "XTJDGOQYFKHEJR-ZJUUUORDSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid3yl_6OMe", - "FULL_NAME": "(S)-2-amino-3-(6-methoxypyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-3-yl(6-OMe))", - "IUPAC": "(2S)-2-amino-3-(6-methoxypyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S", + "FULL_NAME": "(S)-pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S)", + "IUPAC": "(3S)-pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 196.20599999999996, - "LOGP": 0.044599999999999695, - "TPSA": 85.44000000000001, - "POPULARITY": 4.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 115.13199999999999, + "LOGP": -0.31949999999999995, + "TPSA": 49.33, + "POPULARITY": 13.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)nc1))C(=O)O", - "INCHIKEY": "VJKOXBUJHKCZEC-ZETCQYMHSA-N" + "SMILES": "N1C[C@H](CC1)C(=O)O", + "INCHIKEY": "JAEIBKXSIXOLOL-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Phe_3Me_4OMe", - "FULL_NAME": "(S)-2-amino-3-(4-methoxy-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Me,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(4-methoxy-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bPro_S_3SMe", + "FULL_NAME": "(S)-3-Methyl-pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,3S-Me)", + "IUPAC": "(3S)-3-methylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9580199999999999, - "TPSA": 72.55, - "POPULARITY": 9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 129.159, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)cc1C))C(=O)O", - "INCHIKEY": "JSBGJZZYJLWLGU-JTQLQIEISA-N" + "SMILES": "N1C[C@](C)(CC1)C(=O)O", + "INCHIKEY": "JXNPHMVNQPDXQI-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_3F_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4-amino-3-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-F,4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-amino-3-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "bPro_S_3SOH_4ROH", + "FULL_NAME": "rac-(3R,4S)-3,4-dihydroxypyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,3S-OH,4R-OH)", + "IUPAC": "(3S,4R)-3,4-dihydroxypyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 198.19699999999997, - "LOGP": 0.3622999999999999, - "TPSA": 89.34, - "POPULARITY": 4.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 147.13, + "LOGP": -2.2338000000000005, + "TPSA": 89.79, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)c(F)c1))C(=O)O", - "INCHIKEY": "UUDLEJZCHHMENY-QMMMGPOBSA-N" + "SMILES": "N1C[C@](O)([C@H](O)C1)C(=O)O", + "INCHIKEY": "MJPJIGLROTZSLF-WUJLRWPWSA-N" }, { - "PQ_SYMBOL": "Phe_2F_5CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-4-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-F,5-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "bPro_S_4RPh", + "FULL_NAME": "(3S,4R)-4-phenylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph)", + "IUPAC": "(3S,4R)-4-phenylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.19099999999995, - "LOGP": 0.47829999999999984, - "TPSA": 100.62000000000002, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 191.23, + "LOGP": 1.0742, + "TPSA": 49.33, + "POPULARITY": 9.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1F)C(=O)O))C(=O)O", - "INCHIKEY": "HWKPJLCCMDGWIR-QMMMGPOBSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccccc2))C(=O)O", + "INCHIKEY": "XTJDGOQYFKHEJR-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "Phe_3tBu", - "FULL_NAME": "(S)-2-amino-3-(3-(tert-butyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-tBu)", - "IUPAC": "(2S)-2-amino-3-(3-(tert-butyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_2F", + "FULL_NAME": "(3S,4R)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(2-F))", + "IUPAC": "(3S,4R)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 221.29999999999995, - "LOGP": 1.9385000000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 5.6, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 209.21999999999997, + "LOGP": 1.2133, + "TPSA": 49.33, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)C(C)(C)C))C(=O)O", - "INCHIKEY": "XYGRGGCXUZSDFB-NSHDSACASA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccccc2F))C(=O)O", + "INCHIKEY": "YVTADGCUSGBFIQ-DTWKUNHWSA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_5CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-4-methoxybenzoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,5-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-methoxybenzene-1-carboxylic acid", + "PQ_SYMBOL": "bPro_S_4RPh_2Me", + "FULL_NAME": "(3S,4R)-4-(o-Tolyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(2-Me))", + "IUPAC": "(3S,4R)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 239.22699999999995, - "LOGP": 0.3478, - "TPSA": 109.85000000000001, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 205.25699999999998, + "LOGP": 1.38262, + "TPSA": 49.33, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1OC)C(=O)O))C(=O)O", - "INCHIKEY": "BVVLWXUBFSPWJW-QMMMGPOBSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccccc2C))C(=O)O", + "INCHIKEY": "PLUOWDZCCZMKBL-WDEREUQCSA-N" }, { - "PQ_SYMBOL": "4Pal_2F_3Me", - "FULL_NAME": "(S)-2-amino-3-(2-fluoro-3-methylpyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-F,3-Me)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-3-methylpyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_34diF", + "FULL_NAME": "rac-(3R,4S)-4-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(3,4-diF))", + "IUPAC": "(3S,4R)-4-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 198.19699999999997, - "LOGP": 0.4835199999999999, - "TPSA": 76.21, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 227.20999999999998, + "LOGP": 1.3524, + "TPSA": 49.33, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccnc(F)c1C))C(=O)O", - "INCHIKEY": "UHGFSQBALWAZQV-ZETCQYMHSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccc(F)c(F)c2))C(=O)O", + "INCHIKEY": "ZDAQDZVRKLMPMX-JGVFFNPUSA-N" }, { - "PQ_SYMBOL": "D-Phe_4CO2H", - "FULL_NAME": "(R)-4-(2-amino-2-carboxyethyl)benzoic acid", - "IUPAC_CONDENSED": "D-Phe(4-CO2H)", - "IUPAC": "4-((2R)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_35diF", + "FULL_NAME": "rac-(3R,4S)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(3,5-diF))", + "IUPAC": "(3S,4R)-4-(3,5-difluorophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 209.20099999999996, - "LOGP": 0.33920000000000006, - "TPSA": 100.62000000000002, - "POPULARITY": 7.1, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 227.21, + "LOGP": 1.3524, + "TPSA": 49.33, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)C(=O)O))C(=O)O", - "INCHIKEY": "YXDGRBPZVQPESQ-MRVPVSSYSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(cc(F)cc(F)c2))C(=O)O", + "INCHIKEY": "KVSZYVNSKMDFAF-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "Trp_4Aza_Me_Aza", - "FULL_NAME": "(S)-2-amino-3-(1-methyl-1H-pyrazolo[4,3-b]pyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Trp(4-Aza,Me,Aza)", - "IUPAC": "(2S)-2-amino-3-(7-methyl-2,7,8-triazabicyclo[4.3.0]nona-1,3,5,8-tetraen-9-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_3Br", + "FULL_NAME": "(3S,4R)-4-(3-bromophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(3-Br))", + "IUPAC": "(3S,4R)-4-(3-bromophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 220.232, - "LOGP": -0.07730000000000087, - "TPSA": 94.03, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 270.126, + "LOGP": 1.8367, + "TPSA": 49.33, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(nn(C)c2(cccnc12)))C(=O)O", - "INCHIKEY": "NYOSLHSYEKHVOL-LURJTMIESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(cccc(Br)c2))C(=O)O", + "INCHIKEY": "IETUAIGPGMFFRV-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "Phe_2CN_3OMe", - "FULL_NAME": "(S)-2-amino-3-(2-cyano-3-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CN,3-OMe)", - "IUPAC": "(2S)-2-amino-3-(3-methoxy-2-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_3F", + "FULL_NAME": "(3S,4R)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(3-F))", + "IUPAC": "(3S,4R)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 220.22799999999995, - "LOGP": 0.5212800000000002, - "TPSA": 96.34, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 209.21999999999997, + "LOGP": 1.2133, + "TPSA": 49.33, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OC)c1C#N))C(=O)O", - "INCHIKEY": "FMGUFHLHDLZGOZ-VIFPVBQESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(cccc(F)c2))C(=O)O", + "INCHIKEY": "NKGQZNWWPOLORG-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "Phe_2CN_5F", - "FULL_NAME": "(S)-2-amino-3-(2-cyano-5-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CN,5-F)", - "IUPAC": "(2S)-2-amino-3-(5-fluoro-2-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_3F_4Br", + "FULL_NAME": "rac-(3R,4S)-4-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(3-F,4-Br))", + "IUPAC": "(3S,4R)-4-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.19199999999998, - "LOGP": 0.65178, - "TPSA": 87.11, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 288.116, + "LOGP": 1.9758, + "TPSA": 49.33, "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)ccc1C#N))C(=O)O", - "INCHIKEY": "HTSDVAWQZZCWLH-VIFPVBQESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccc(Br)c(F)c2))C(=O)O", + "INCHIKEY": "ATQFWOAOSUDESC-JGVFFNPUSA-N" }, { - "PQ_SYMBOL": "Phe_23diCO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)phthalic acid", - "IUPAC_CONDENSED": "Phe(2,3-diCO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzene-1,2-dicarboxylic acid", + "PQ_SYMBOL": "bPro_S_4RPh_3OH", + "FULL_NAME": "(3S,4R)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(3-OH))", + "IUPAC": "(3S,4R)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 253.20999999999995, - "LOGP": 0.03739999999999977, - "TPSA": 137.92000000000002, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 207.22899999999998, + "LOGP": 0.7797999999999998, + "TPSA": 69.56, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C(=O)O)c1C(=O)O))C(=O)O", - "INCHIKEY": "JUZYXEOXTGILKZ-ZETCQYMHSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(cccc(O)c2))C(=O)O", + "INCHIKEY": "PVSZHVAUFQAERY-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid3yl_2Cl", - "FULL_NAME": "(S)-2-amino-3-(2-chloropyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-3-yl(2-Cl))", - "IUPAC": "(2S)-2-amino-3-(2-chloropyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_3OMe", + "FULL_NAME": "(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(3-OMe))", + "IUPAC": "(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 200.62499999999997, - "LOGP": 0.6894, - "TPSA": 76.21, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 221.25599999999997, + "LOGP": 1.0828, + "TPSA": 58.56, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccnc1Cl))C(=O)O", - "INCHIKEY": "AUQSTZZDULUDDX-LURJTMIESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(cccc(OC)c2))C(=O)O", + "INCHIKEY": "DPBJZZNRRNSKIH-WDEREUQCSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl_1iBu", - "FULL_NAME": "(S)-2-amino-3-(1-isobutyl-1H-pyrazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-iBu))", - "IUPAC": "(2S)-2-amino-3-(1-(2-methylpropyl)-1H-pyrazol-4-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_4Br", + "FULL_NAME": "rac-(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(4-Br))", + "IUPAC": "(3S,4R)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 211.265, - "LOGP": 0.49349999999999955, - "TPSA": 81.14, - "POPULARITY": 3.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 270.126, + "LOGP": 1.8367, + "TPSA": 49.33, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnn(c1)CC(C)C))C(=O)O", - "INCHIKEY": "KOJUSTKPKCMFJP-VIFPVBQESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccc(Br)cc2))C(=O)O", + "INCHIKEY": "XXAATEOPXCAIIN-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "Ala_99diMefluorenyl", - "FULL_NAME": "(S)-2-amino-3-(9,9-dimethyl-9H-fluoren-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(9,9-diMe-fluorenyl)", - "IUPAC": "(2S)-2-amino-3-(8,8-dimethyltricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-5-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_4Cl", + "FULL_NAME": "(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(4-Cl))", + "IUPAC": "(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 281.35499999999996, - "LOGP": 2.947300000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 225.675, + "LOGP": 1.7276, + "TPSA": 49.33, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc3(ccc2(c1(ccccc1C(C)(C)c2c3))))C(=O)O", - "INCHIKEY": "XYGQCDLPJJUHTD-INIZCTEOSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccc(Cl)cc2))C(=O)O", + "INCHIKEY": "UOAQYJHCQPXLOP-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "Nle_44diMe", - "FULL_NAME": "(S)-2-amino-4,4-dimethylhexanoic acid", - "IUPAC_CONDENSED": "Nle(4,4-diMe)", - "IUPAC": "(2S)-2-amino-4,4-dimethylhexanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_4F", + "FULL_NAME": "(3S,4R)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(4-F))", + "IUPAC": "(3S,4R)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.22899999999998, - "LOGP": 1.2245999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 10.6, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 209.22, + "LOGP": 1.2133, + "TPSA": 49.33, + "POPULARITY": 7.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(C)(C)CC)C(=O)O", - "INCHIKEY": "UUJYECQXYRUUEJ-LURJTMIESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccc(F)cc2))C(=O)O", + "INCHIKEY": "YXKAESVIGMPPNB-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "D-Nle_44diMe", - "FULL_NAME": "(R)-2-amino-4,4-dimethylhexanoic acid", - "IUPAC_CONDENSED": "D-Nle(4,4-diMe)", - "IUPAC": "(2R)-2-amino-4,4-dimethylhexanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_4Me", + "FULL_NAME": "(3S,4R)-4-p-Tolylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(4-Me))", + "IUPAC": "(3S,4R)-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", - "MOL_WT": 159.22899999999998, - "LOGP": 1.2245999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 10.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 205.257, + "LOGP": 1.38262, + "TPSA": 49.33, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC(C)(C)CC)C(=O)O", - "INCHIKEY": "UUJYECQXYRUUEJ-ZCFIWIBFSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccc(C)cc2))C(=O)O", + "INCHIKEY": "HOMQPSPEVRFBRQ-WDEREUQCSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_4OMe", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4RPh_4OMe", + "FULL_NAME": "(3S,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-Ph(4-OMe))", + "IUPAC": "(3S,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 229.66299999999998, - "LOGP": 1.303, - "TPSA": 72.55, - "POPULARITY": 3.9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 221.256, + "LOGP": 1.0828, + "TPSA": 58.56, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)cc1Cl))C(=O)O", - "INCHIKEY": "XOTYDECZAOQPHR-VIFPVBQESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccc(OC)cc2))C(=O)O", + "INCHIKEY": "FQHFMERRNRYSDS-WDEREUQCSA-N" }, { - "PQ_SYMBOL": "D-Pro_4RN3", - "FULL_NAME": "(2R,4R)-4-azidopyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(4R-N3)", - "IUPAC": "(2R,4R)-4-azidopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bPro_S_4Rpyrazol4yl_15diMe", + "FULL_NAME": "rac-(3R,4S)-4-(1,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-pyrazol-4-yl(1,5-diMe))", + "IUPAC": "(3S,4R)-4-(1,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Pro", - "MOL_WT": 156.14500000000004, - "LOGP": 0.11179999999999962, - "TPSA": 98.09000000000002, - "POPULARITY": 6.9, + "MOL_WT": 209.249, + "LOGP": 0.11611999999999928, + "TPSA": 67.15, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@H](C1)N=[N+]=[N-])C(=O)O", - "INCHIKEY": "PPRFZPZRQYPCER-QWWZWVQMSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(cnn(C)c2C))C(=O)O", + "INCHIKEY": "BYKRYULDRUMKLO-DTWKUNHWSA-N" }, { - "PQ_SYMBOL": "3Pal_5Me_6F", - "FULL_NAME": "(S)-2-amino-3-(6-fluoro-5-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(5-Me,6-F)", - "IUPAC": "(2S)-2-amino-3-(6-fluoro-5-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4Rpyrid3yl", + "FULL_NAME": "(3S,4R)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-pyrid-3-yl)", + "IUPAC": "(3S,4R)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 198.197, - "LOGP": 0.4835199999999999, - "TPSA": 76.21, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 192.218, + "LOGP": 0.4691999999999998, + "TPSA": 62.22, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(F)c(C)c1))C(=O)O", - "INCHIKEY": "RFZPUAIXKQDNIF-ZETCQYMHSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(cccnc2))C(=O)O", + "INCHIKEY": "BKFWMNFJNGQFKR-DTWKUNHWSA-N" }, { - "PQ_SYMBOL": "3Pal_5CO2H", - "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)nicotinic acid", - "IUPAC_CONDENSED": "3Pal(5-CO2H)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)pyridine-3-carboxylic acid", + "PQ_SYMBOL": "bPro_S_4Rthien3yl", + "FULL_NAME": "rac-(3R,4S)-4-(thiophen-3-yl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4R-thien-3-yl)", + "IUPAC": "(3S,4R)-4-(thiophen-3-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999996, - "LOGP": -0.26580000000000054, - "TPSA": 113.51, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 197.259, + "LOGP": 1.1357, + "TPSA": 49.33, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cncc(c1)C(=O)O))C(=O)O", - "INCHIKEY": "DDHAKORAIDBOED-ZETCQYMHSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccsc2))C(=O)O", + "INCHIKEY": "QJBJLPGQLUJIES-JGVFFNPUSA-N" }, { - "PQ_SYMBOL": "Phe_2NH2_4CN", - "FULL_NAME": "(S)-2-amino-3-(2-amino-4-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NH2,4-CN)", - "IUPAC": "(2S)-2-amino-3-(2-amino-4-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4S1Meimidazol4yl", + "FULL_NAME": "rac-(3R,4R)-4-(1-methyl-1H-imidazol-4-yl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-1-Me-imidazol-4-yl)", + "IUPAC": "(3S,4S)-4-(1-methyl-1H-imidazol-4-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 205.21699999999998, - "LOGP": 0.09487999999999991, - "TPSA": 113.13000000000001, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 195.222, + "LOGP": -0.19230000000000064, + "TPSA": 67.15, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1N))C(=O)O", - "INCHIKEY": "GURRFLGVWOKQHJ-VIFPVBQESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(cn(C)cn2))C(=O)O", + "INCHIKEY": "MYHBNIOSYPFXIO-RNFRBKRXSA-N" }, { - "PQ_SYMBOL": "Hyp_CHF2", - "FULL_NAME": "(2S)-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Hyp(CHF2)", - "IUPAC": "(2S)-4-((difluoromethyl)oxy)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "bPro_S_4S1Meimidazol5yl", + "FULL_NAME": "rac-(3R,4R)-4-(1-methyl-1H-imidazol-5-yl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-1-Me-imidazol-5-yl)", + "IUPAC": "(3S,4S)-4-(1-methyl-1H-imidazol-5-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Pro", - "MOL_WT": 181.138, - "LOGP": 0.0406999999999999, - "TPSA": 58.56, - "POPULARITY": 4.3, + "MOL_WT": 195.22199999999998, + "LOGP": -0.1923000000000002, + "TPSA": 67.15, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](CC(OC(F)F)C1)C(=O)O", - "INCHIKEY": "YYWVQGXOBZCIRD-BKLSDQPFSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(cncn2C))C(=O)O", + "INCHIKEY": "JFNIENPNGJOSRV-RNFRBKRXSA-N" }, { - "PQ_SYMBOL": "Trp_Me_Aza", - "FULL_NAME": "(S)-2-amino-3-(2-methyl-2H-indazol-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Trp(Me,Aza)", - "IUPAC": "(2S)-2-amino-3-(8-methyl-7,8-diazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-9-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4SCF3", + "FULL_NAME": "(3S,4S)-4-(Trifluoromethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-CF3)", + "IUPAC": "(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 219.24399999999997, - "LOGP": 0.5276999999999998, - "TPSA": 81.14, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 183.12900000000002, + "LOGP": 0.4688999999999998, + "TPSA": 49.33, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c1(ccccc1nn2C)))C(=O)O", - "INCHIKEY": "IRNJNDFDUGJAFV-QMMMGPOBSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)C(F)(F)F)C(=O)O", + "INCHIKEY": "PDWZJYCKCFENCX-QWWZWVQMSA-N" }, { - "PQ_SYMBOL": "3Pal_2NH2_6Me", - "FULL_NAME": "(S)-2-amino-3-(2-amino-6-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-NH2,6-Me)", - "IUPAC": "(2S)-2-amino-3-(2-amino-6-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4SCH2CF3", + "FULL_NAME": "rac-(3R,4R)-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-CH2CF3)", + "IUPAC": "(3S,4S)-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 195.22199999999998, - "LOGP": -0.07338000000000022, - "TPSA": 102.23, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 197.156, + "LOGP": 0.859, + "TPSA": 49.33, "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)nc1N))C(=O)O", - "INCHIKEY": "SFNFZBURFTYTJX-ZETCQYMHSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)CC(F)(F)F)C(=O)O", + "INCHIKEY": "WXHMHLWVQRTNMT-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "Phe_4OEt", - "FULL_NAME": "(S)-2-amino-3-(2,3-dihydrobenzofuran-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-OEt)", - "IUPAC": "(2S)-2-amino-3-(7-oxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4SCHF2", + "FULL_NAME": "rac-(3R,4R)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-CHF2)", + "IUPAC": "(3S,4S)-4-(difluoromethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 207.22899999999996, - "LOGP": 0.5758999999999999, - "TPSA": 72.55, - "POPULARITY": 4.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 165.139, + "LOGP": 0.1716999999999997, + "TPSA": 49.33, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(OCCc1c2)))C(=O)O", - "INCHIKEY": "HKGMTLHJHVAQAL-VIFPVBQESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)C(F)F)C(=O)O", + "INCHIKEY": "GWUOTCZXZDZSIG-QWWZWVQMSA-N" }, { - "PQ_SYMBOL": "Ala_indol1yl", - "FULL_NAME": "(S)-2-amino-3-(pyrazolo[1,5-a]pyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(indol-1-yl)", - "IUPAC": "(2S)-2-amino-3-(1,9-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-7-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4SF", + "FULL_NAME": "rac-(3R,4R)-4-fluoropyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-F)", + "IUPAC": "(3S,4S)-4-fluoropyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 205.21699999999998, - "LOGP": 0.28869999999999946, - "TPSA": 80.61999999999999, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 133.122, + "LOGP": -0.3715000000000002, + "TPSA": 49.33, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cnn1(ccccc12)))C(=O)O", - "INCHIKEY": "KPOIYQLWQBUZIS-QMMMGPOBSA-N" + "SMILES": "N1C[C@H]([C@H](F)C1)C(=O)O", + "INCHIKEY": "XTSQVEUVLPTXAG-QWWZWVQMSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid2yl_5F", - "FULL_NAME": "(S)-2-amino-3-(5-fluoropyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-2-yl(5-F))", - "IUPAC": "(2S)-2-amino-3-(5-fluoropyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4SMe", + "FULL_NAME": "rac-(3R,4R)-4-methylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-Me)", + "IUPAC": "(3S,4S)-4-methylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 184.16999999999996, - "LOGP": 0.17509999999999998, - "TPSA": 76.21, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": -0.07349999999999995, + "TPSA": 49.33, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cn1))C(=O)O", - "INCHIKEY": "YZUVKRZLMIRVEE-ZETCQYMHSA-N" + "SMILES": "N1C[C@H]([C@H](C)C1)C(=O)O", + "INCHIKEY": "FLYSYPZJEXSTBV-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_2CN", - "FULL_NAME": "(S)-3-amino-4-(2-cyanophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(2-CN))", - "IUPAC": "(3S)-3-amino-4-(2-(nitrilomethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "bPro_S_4SMe_4SCF3", + "FULL_NAME": "(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-Me,4S-CF3)", + "IUPAC": "(3S,4S)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999996, - "LOGP": 0.9027800000000001, - "TPSA": 87.11, + "ANALOG": "Pro", + "MOL_WT": 197.15599999999998, + "LOGP": 0.859, + "TPSA": 49.33, "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C#N))CC(=O)O", - "INCHIKEY": "VAIQDFORVKLNPH-JTQLQIEISA-N" + "SMILES": "N1C[C@H]([C@@](C)(C1)C(F)(F)F)C(=O)O", + "INCHIKEY": "AKAMISPZMDFNEG-UJURSFKZSA-N" }, { - "PQ_SYMBOL": "Lys_DOTA", - "FULL_NAME": "(S)-2,2',2''-(10-(2-((5-amino-5-carboxypentyl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid", - "IUPAC_CONDENSED": "Lys(DOTA)", - "IUPAC": "(2S)-2-amino-6-((4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)methylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bPro_S_4SPr", + "FULL_NAME": "rac-(3R,4R)-4-propylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-Pr)", + "IUPAC": "(3S,4S)-4-propylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 532.5950000000005, - "LOGP": -2.8397999999999923, - "TPSA": 217.27999999999997, - "POPULARITY": 3.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 157.21300000000002, + "LOGP": 0.7066999999999999, + "TPSA": 49.33, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O", - "INCHIKEY": "JCEJITBDLXNFBI-KRWDZBQOSA-N" + "SMILES": "N1C[C@H]([C@H](CCC)C1)C(=O)O", + "INCHIKEY": "LFAIKXJBEQFLIL-RNFRBKRXSA-N" }, { - "PQ_SYMBOL": "D-Lys_DOTA", - "FULL_NAME": "(R)-2,2',2''-(10-(2-((5-amino-5-carboxypentyl)amino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid", - "IUPAC_CONDENSED": "D-Lys(DOTA)", - "IUPAC": "(2R)-2-amino-6-((4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)methylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "bPro_S_4ScBu", + "FULL_NAME": "O=C(O)[C@@H]1CNC[C@H]1C1CCC1", + "IUPAC_CONDENSED": "bPro(S,4S-cBu)", + "IUPAC": "(3S,4S)-4-cyclobutylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 532.5950000000005, - "LOGP": -2.8397999999999923, - "TPSA": 217.27999999999997, - "POPULARITY": 3.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 169.22400000000002, + "LOGP": 0.7066999999999999, + "TPSA": 49.33, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O", - "INCHIKEY": "JCEJITBDLXNFBI-QGZVFWFLSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)C2(CCC2))C(=O)O", + "INCHIKEY": "QOPQRVBZRQTVNE-JGVFFNPUSA-N" }, { - "PQ_SYMBOL": "Phe_2CF3_4CN", - "FULL_NAME": "(S)-2-amino-3-(4-cyano-2-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CF3,4-CN)", - "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)-2-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4ScHex", + "FULL_NAME": "rac-(3R,4R)-4-cyclohexylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-cHex)", + "IUPAC": "(3S,4S)-4-cyclohexylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 258.19899999999996, - "LOGP": 1.5314800000000002, - "TPSA": 87.11, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 197.278, + "LOGP": 1.4869, + "TPSA": 49.33, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1C(F)(F)F))C(=O)O", - "INCHIKEY": "AWEOHTMMHAYRST-VIFPVBQESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)C2(CCCCC2))C(=O)O", + "INCHIKEY": "OKFXFIAXJCYRML-VHSXEESVSA-N" }, { - "PQ_SYMBOL": "4-aza-Ac6c_Bn_3Cl", - "FULL_NAME": "4-amino-1-(3-chlorobenzyl)piperidine-4-carboxylic acid", - "IUPAC_CONDENSED": "4-aza-Ac6c(Bn(3-Cl))", - "IUPAC": "4-amino-1-((3-chlorophenyl)methyl)piperidine-4-carboxylic acid", + "PQ_SYMBOL": "bPro_S_4ScPent", + "FULL_NAME": "(3S,4S)-4-cyclopentylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-cPent)", + "IUPAC": "(3S,4S)-4-cyclopentylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 268.744, - "LOGP": 1.7178999999999998, - "TPSA": 66.56, - "POPULARITY": 5.1, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 183.251, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "NC1(CCN(CC1)Cc2(cccc(Cl)c2))C(=O)O", - "INCHIKEY": "UADRFWIPKAMILQ-UHFFFAOYSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)C2(CCCC2))C(=O)O", + "INCHIKEY": "MYNDDPCAJXVHHT-DTWKUNHWSA-N" }, { - "PQ_SYMBOL": "3Pal_2Me_6OH", - "FULL_NAME": "(S)-2-amino-3-(6-hydroxy-2-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-Me,6-OH)", - "IUPAC": "(2S)-2-amino-3-(6-hydroxy-2-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4ScPr", + "FULL_NAME": "(3S,4S)-4-Cyclopropylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-cPr)", + "IUPAC": "(3S,4S)-4-cyclopropylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 196.20599999999996, - "LOGP": 0.0500199999999999, - "TPSA": 96.44000000000001, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 155.197, + "LOGP": 0.31659999999999994, + "TPSA": 49.33, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)nc1C))C(=O)O", - "INCHIKEY": "CMDYBSHHTRYQFQ-ZETCQYMHSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)C2(CC2))C(=O)O", + "INCHIKEY": "FVSSNRDCBCSLGC-NKWVEPMBSA-N" }, { - "PQ_SYMBOL": "1Nal_CO2H", - "FULL_NAME": "(S)-8-(2-amino-2-carboxyethyl)-1-naphthoic acid", - "IUPAC_CONDENSED": "1Nal(CO2H)", - "IUPAC": "8-((2S)-2-amino-3-hydroxy-3-oxopropyl)naphthalene-1-carboxylic acid", + "PQ_SYMBOL": "bPro_S_4SiPr", + "FULL_NAME": "rac-(3R,4R)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-iPr)", + "IUPAC": "(3S,4S)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 259.26099999999997, - "LOGP": 1.4924000000000002, - "TPSA": 100.62000000000002, - "POPULARITY": 2.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.5626, + "TPSA": 49.33, + "POPULARITY": 6.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cccc1(cccc(C(=O)O)c12)))C(=O)O", - "INCHIKEY": "IKQCFELVDACWEC-NSHDSACASA-N" + "SMILES": "N1C[C@H]([C@@H](C1)C(C)C)C(=O)O", + "INCHIKEY": "NQULSPPHDFWDLL-NKWVEPMBSA-N" }, { - "PQ_SYMBOL": "Phe_4cHex_4SPr", - "FULL_NAME": "(S)-2-amino-3-(4-((1s,4S)-4-propylcyclohexyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-cHex(4S-Pr))", - "IUPAC": "(2S)-2-amino-3-(4-(trans-4-propylcyclohexyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4Soxolan3yl", + "FULL_NAME": "rac-(3R,4R)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-oxolan-3-yl)", + "IUPAC": "(3S,4S)-4-(oxolan-3-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 289.4189999999999, - "LOGP": 3.7149000000000028, - "TPSA": 63.32000000000001, - "POPULARITY": 2.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 185.22299999999998, + "LOGP": -0.056900000000000006, + "TPSA": 58.56, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)[C@@H]2(CC[C@@H](CCC)CC2)))C(=O)O", - "INCHIKEY": "CIAOKTKTHOSCHU-QRTARXTBSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)C2(CCOC2))C(=O)O", + "INCHIKEY": "RVXVUIWJSOZYOC-ZHFSPANRSA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_4Me", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-methylbenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,4-Me)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-methylbenzene-1-carboxylic acid", + "PQ_SYMBOL": "bPro_S_4Spyrid2yl_5Br", + "FULL_NAME": "rac-(3R,4R)-4-(5-bromopyridin-2-yl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-pyrid-2-yl(5-Br))", + "IUPAC": "(3S,4S)-4-(5-bromopyridin-2-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999995, - "LOGP": 0.64762, - "TPSA": 100.62000000000002, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 271.114, + "LOGP": 1.2317, + "TPSA": 62.22, "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)cc1C(=O)O))C(=O)O", - "INCHIKEY": "VWSSPQJVPUDNCJ-VIFPVBQESA-N" + "SMILES": "N1C[C@H]([C@@H](C1)c2(ccc(Br)cn2))C(=O)O", + "INCHIKEY": "QWYWARFPUQBEQX-HTQZYQBOSA-N" }, { - "PQ_SYMBOL": "3Pal_2F_6F", - "FULL_NAME": "(S)-2-amino-3-(2,6-difluoropyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-F,6-F)", - "IUPAC": "(2S)-2-amino-3-(2,6-difluoropyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bPro_S_4Stetrahydropyran4yl", + "FULL_NAME": "rac-(3R,4R)-4-(oxan-4-yl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "bPro(S,4S-tetrahydropyran-4-yl)", + "IUPAC": "(3S,4S)-4-(oxan-4-yl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 202.15999999999997, - "LOGP": 0.3142000000000002, - "TPSA": 76.21, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 199.24999999999997, + "LOGP": 0.3331999999999999, + "TPSA": 58.56, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)nc1F))C(=O)O", - "INCHIKEY": "TZTBYBDFDRGXOJ-YFKPBYRVSA-N" + "SMILES": "N1C[C@H]([C@@H](C1)C2(CCOCC2))C(=O)O", + "INCHIKEY": "GCIYKJJPJNOXDO-DTWKUNHWSA-N" }, { - "PQ_SYMBOL": "Phe_2F_5For", - "FULL_NAME": "(S)-2-amino-3-(2-fluoro-5-formylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,5-For)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-5-(formyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bTyr_R", + "FULL_NAME": "(R)-3-amino-3-(4-hydroxyphenyl)propanoic acid", + "IUPAC_CONDENSED": "bTyr(R)", + "IUPAC": "(3R)-3-amino-3-(4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 211.19199999999995, - "LOGP": 0.5926000000000002, - "TPSA": 80.39, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 181.19099999999995, + "LOGP": 0.8667, + "TPSA": 83.55, + "POPULARITY": 11.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C=O)ccc1F))C(=O)O", - "INCHIKEY": "WBDCEWJZNXPJES-VIFPVBQESA-N" + "SMILES": "N[C@@H](c1(ccc(O)cc1))CC(=O)O", + "INCHIKEY": "JYPHNHPXFNEZBR-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Phe_3CHF2", - "FULL_NAME": "(S)-2-amino-3-(3-(difluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CHF2)", - "IUPAC": "(2S)-2-amino-3-(3-(difluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "bTyr_S", + "FULL_NAME": "Beta-tyrosine", + "IUPAC_CONDENSED": "bTyr(S)", + "IUPAC": "(3S)-3-amino-3-(4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.19899999999996, - "LOGP": 1.5786000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 5.6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 181.19099999999995, + "LOGP": 0.8667, + "TPSA": 83.55, + "POPULARITY": 16.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)C(F)F))C(=O)O", - "INCHIKEY": "GDFSRZQVLSUWKV-QMMMGPOBSA-N" + "SMILES": "N[C@H](c1(ccc(O)cc1))CC(=O)O", + "INCHIKEY": "JYPHNHPXFNEZBR-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "3Pal_5Me_6NH2", - "FULL_NAME": "(S)-2-amino-3-(6-amino-5-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(5-Me,6-NH2)", - "IUPAC": "(2S)-2-amino-3-(6-amino-5-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "bhArg", + "FULL_NAME": "Beta-Homoarginine, (S)-3-amino-6-Guanidinohexanoic acid", + "IUPAC_CONDENSED": "bhArg", + "IUPAC": "(3S)-3-amino-6-(((amino)(imino)methyl)amino)hexanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 195.222, - "LOGP": -0.07338000000000028, - "TPSA": 102.23, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Arg", + "MOL_WT": 188.231, + "LOGP": -0.948329999999999, + "TPSA": 125.22000000000001, + "POPULARITY": 22.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(N)c(C)c1))C(=O)O", - "INCHIKEY": "QZEPXHAQCZUJSV-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCNC(=N)N)CC(=O)O", + "INCHIKEY": "VNWXCGKMEWXYBP-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phg_3Cl", - "FULL_NAME": "(S)-2-amino-2-(3-chlorophenyl)acetic acid", - "IUPAC_CONDENSED": "Phg(3-Cl)", - "IUPAC": "(2S)-2-amino-2-(3-chlorophenyl)acetic acid", + "PQ_SYMBOL": "bhGlu_Oallyl", + "FULL_NAME": "(S)-6-(allyloxy)-3-amino-6-oxohexanoic acid", + "IUPAC_CONDENSED": "bhGlu(Oallyl)", + "IUPAC": "(3S)-3-amino-5-(((prop-2-en-1-yl)oxy)carbonyl)pentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 185.60999999999999, - "LOGP": 1.4244, - "TPSA": 63.32000000000001, - "POPULARITY": 9.5, + "CLASS": "beta", + "ANALOG": "Glu", + "MOL_WT": 201.22199999999995, + "LOGP": 0.29779999999999957, + "TPSA": 89.62000000000002, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](c1(cccc(Cl)c1))C(=O)O", - "INCHIKEY": "MGOUENCSVMAGSE-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCC(=O)OCC=C)CC(=O)O", + "INCHIKEY": "ZGRYWNXDCVYFFC-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ala_pyrimid4yl_2SMe", - "FULL_NAME": "(S)-2-amino-3-(2-(methylthio)pyrimidin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrimid-4-yl(2-SMe))", - "IUPAC": "(2S)-2-amino-3-(2-(methylsulfanyl)pyrimidin-4-yl)propanoic acid", + "PQ_SYMBOL": "bhMet", + "FULL_NAME": "L-beta-homomethionine", + "IUPAC_CONDENSED": "bhMet", + "IUPAC": "(3R)-3-amino-5-(methylsulfanyl)pentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.26199999999997, - "LOGP": 0.15289999999999976, - "TPSA": 89.10000000000001, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "Met", + "MOL_WT": 163.242, + "LOGP": 0.5414999999999996, + "TPSA": 63.32000000000001, + "POPULARITY": 16.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccnc(n1)SC))C(=O)O", - "INCHIKEY": "GRFRLBPIABADAZ-LURJTMIESA-N" + "SMILES": "N[C@@H](CCSC)CC(=O)O", + "INCHIKEY": "QWVNCDVONVDGDV-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Ala_13benzodioxol4yl", - "FULL_NAME": "(S)-2-amino-3-(benzo[d][1,3]dioxol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(1,3-benzodioxol-4-yl)", - "IUPAC": "(2S)-2-amino-3-(7,9-dioxabicyclo[4.3.0]nona-1(6),2,4-trien-2-yl)propanoic acid", + "PQ_SYMBOL": "bhMet_O2_3R", + "FULL_NAME": "CS(=O)(=O)CC[C@H](N)CC(=O)O", + "IUPAC_CONDENSED": "bhMet(O2,3R)", + "IUPAC": "(3R)-3-amino-5-(methylsulfonyl)pentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.20099999999994, - "LOGP": 0.36969999999999986, - "TPSA": 81.78, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 195.23999999999998, + "LOGP": -0.7769000000000004, + "TPSA": 97.46000000000001, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc2(OCOc12)))C(=O)O", - "INCHIKEY": "WCBYRDURNLBWDD-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCS(=O)(=O)C)CC(=O)O", + "INCHIKEY": "FQORKTGRHADWFZ-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_5Me", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-methylbenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,5-Me)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-methylbenzene-1-carboxylic acid", + "PQ_SYMBOL": "bhMet_O2_3S", + "FULL_NAME": "(3S)-3-amino-5-methylsulfonylpentanoic acid", + "IUPAC_CONDENSED": "bhMet(O2,3S)", + "IUPAC": "(3S)-3-amino-5-(methylsulfonyl)pentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999995, - "LOGP": 0.64762, - "TPSA": 100.62000000000002, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 195.23999999999998, + "LOGP": -0.7769000000000004, + "TPSA": 97.46000000000001, + "POPULARITY": 3.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)ccc1C(=O)O))C(=O)O", - "INCHIKEY": "JMAXARUYMCXVCF-VIFPVBQESA-N" + "SMILES": "N[C@H](CCS(=O)(=O)C)CC(=O)O", + "INCHIKEY": "FQORKTGRHADWFZ-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Ala_pyridazin3yl_6Cl", - "FULL_NAME": "(S)-2-amino-3-(6-chloropyridazin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyridazin-3-yl(6-Cl))", - "IUPAC": "(2S)-2-amino-3-(6-chloropyridazin-3-yl)propanoic acid", + "PQ_SYMBOL": "bhThr", + "FULL_NAME": "L-beta-Homothreonine", + "IUPAC_CONDENSED": "bhThr", + "IUPAC": "(3R,4R)-3-amino-4-hydroxypentanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 201.613, - "LOGP": 0.08439999999999975, - "TPSA": 89.10000000000001, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "Thr", + "MOL_WT": 133.14700000000002, + "LOGP": -0.8308000000000006, + "TPSA": 83.55, + "POPULARITY": 21.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)nn1))C(=O)O", - "INCHIKEY": "DDCIPAULZBTVPC-YFKPBYRVSA-N" + "SMILES": "N[C@@H]([C@H](O)C)CC(=O)O", + "INCHIKEY": "NIVRJEWVLMOZNV-QWWZWVQMSA-N" }, { - "PQ_SYMBOL": "Phe_3CO2H_4Me", - "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2-methylbenzoic acid", - "IUPAC_CONDENSED": "Phe(3-CO2H,4-Me)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-methylbenzene-1-carboxylic acid", + "PQ_SYMBOL": "bhTrp", + "FULL_NAME": "L-beta-homotryptophan", + "IUPAC_CONDENSED": "bhTrp", + "IUPAC": "(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999998, - "LOGP": 0.64762, - "TPSA": 100.62000000000002, - "POPULARITY": 4.3, + "CLASS": "beta", + "ANALOG": "Trp", + "MOL_WT": 218.25599999999997, + "LOGP": 1.5124000000000004, + "TPSA": 79.11, + "POPULARITY": 19.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)c(c1)C(=O)O))C(=O)O", - "INCHIKEY": "KBUTYUKZWBMHBM-VIFPVBQESA-N" + "SMILES": "N[C@@H](Cc1(c[nH]c2(ccccc12)))CC(=O)O", + "INCHIKEY": "DUVVFMLAHWNDJD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Nle_ethynyl", - "FULL_NAME": "(S)-2-aminooct-7-ynoic acid", - "IUPAC_CONDENSED": "Nle(ethynyl)", - "IUPAC": "(2S)-2-aminooct-7-ynoic acid", + "PQ_SYMBOL": "bicyclo221heptan-1-yl_2amino_1R_2R_4S_Ac", + "FULL_NAME": "N[C@@H]1C[C@H]2CC[C@]1(CC(=O)O)C2", + "IUPAC_CONDENSED": "bicyclo[2.2.1]heptan-1-yl(2-amino,1R,2R,4S)Ac", + "IUPAC": "2-((1R,2R,4S)-2-aminobicyclo[2.2.1]heptan-1-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "gamma", "ANALOG": "Leu", - "MOL_WT": 155.197, - "LOGP": 0.5918999999999999, + "MOL_WT": 169.224, + "LOGP": 0.9785999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 3.9, + "POPULARITY": 2.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCCC#C)C(=O)O", - "INCHIKEY": "HYWGKAZTGORCAE-ZETCQYMHSA-N" + "SMILES": "N[C@H]1[C@@]2(CC[C@H](C1)C2)CC(=O)O", + "INCHIKEY": "RHEAXECEDWXZNV-ZXFLCMHBSA-N" }, { - "PQ_SYMBOL": "4Pal_2Cl_5Me", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-5-methylpyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-Cl,5-Me)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-5-methylpyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "bicyclo221heptan-2-yl_2aminomethyl_Ac", + "FULL_NAME": "2-[2-(Aminomethyl)bicyclo[2.2.1]heptan-2-yl]acetic acid", + "IUPAC_CONDENSED": "bicyclo[2.2.1]heptan-2-yl(2-aminomethyl)Ac", + "IUPAC": "2-(2-(aminomethyl)bicyclo[2.2.1]heptan-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 214.652, - "LOGP": 0.9978199999999999, - "TPSA": 76.21, - "POPULARITY": 2.5, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 183.25099999999998, + "LOGP": 1.2262, + "TPSA": 63.32000000000001, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)ncc1C))C(=O)O", - "INCHIKEY": "UFQARVWZVUZHAL-ZETCQYMHSA-N" + "SMILES": "NCC1(CC2(CCC1C2))CC(=O)O", + "INCHIKEY": "WLUPKNBWJNPXCK-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_4F", - "FULL_NAME": "(S)-2-amino-3-(4-fluoro-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,4-F)", - "IUPAC": "(2S)-2-amino-3-(4-fluoro-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "bicyclo311heptan-2-yl_2amino_66diMe_1R_2S_5S_Ac", + "FULL_NAME": "[(1R,2S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]hept-2-yl]acetic acid", + "IUPAC_CONDENSED": "bicyclo[3.1.1]heptan-2-yl(2-amino,6,6-diMe,1R,2S,5S)Ac", + "IUPAC": "2-[(1R,2S,5S)-2-amino-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.0885200000000002, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 197.27799999999996, + "LOGP": 1.6147, "TPSA": 63.32000000000001, - "POPULARITY": 4.2, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cc1C))C(=O)O", - "INCHIKEY": "WDSUDTPFZZINJC-VIFPVBQESA-N" + "SMILES": "N[C@@]1(CC[C@H]2(C[C@@H]1C2(C)C))CC(=O)O", + "INCHIKEY": "JSICQVCNVIFZPF-RNSXUZJQSA-N" }, { - "PQ_SYMBOL": "Ala_1Hindazolyl", - "FULL_NAME": "(S)-2-amino-3-(1H-indazol-6-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(1H-indazolyl)", - "IUPAC": "(2S)-2-amino-3-(1H-indazol-6-yl)propanoic acid", + "PQ_SYMBOL": "biotinyl-Phe", + "FULL_NAME": "(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl)-L-phenylalanine", + "IUPAC_CONDENSED": "biotinyl-Phe", + "IUPAC": "(2S)-2-(4-((1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 205.21699999999998, - "LOGP": 0.5172999999999999, - "TPSA": 92, - "POPULARITY": 2.7, + "MOL_WT": 391.49300000000017, + "LOGP": 1.5242999999999995, + "TPSA": 107.53000000000002, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(cn[nH]c1c2)))C(=O)O", - "INCHIKEY": "OYMNKWWOWKDCMR-QMMMGPOBSA-N" + "SMILES": "N(C(=O)CCCC[C@@H]1(SC[C@@H]2(NC(=O)N[C@H]12)))[C@@H](Cc3(ccccc3))C(=O)O", + "INCHIKEY": "MCMKASCMNHIQTP-JKQORVJESA-N" }, { - "PQ_SYMBOL": "Phe_23diMe_4OMe", - "FULL_NAME": "(S)-2-amino-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,3-diMe,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 223.27199999999996, - "LOGP": 1.2664399999999998, - "TPSA": 72.55, - "POPULARITY": 3, + "PQ_SYMBOL": "butanoyl", + "FULL_NAME": "Butir, Butyric acid", + "IUPAC_CONDENSED": "butanoyl", + "IUPAC": "butanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 88.10599999999998, + "LOGP": 0.8711, + "TPSA": 37.3, + "POPULARITY": 15.0, + "PROTECTED": "FALSE", + "SMILES": "CCCC(=O)O", + "INCHIKEY": "FERIUCNNQQJTOY-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "cHexCH2-Pro", + "FULL_NAME": "1-(cyclohexylmethyl)-L-proline", + "IUPAC_CONDENSED": "cHexCH2-Pro", + "IUPAC": "(2S)-1-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 211.30499999999998, + "LOGP": 2.1157, + "TPSA": 40.540000000000006, + "POPULARITY": 7.7, + "PROTECTED": "FALSE", + "SMILES": "C2CCC(CC2)CN1[C@@H](CCC1)C(=O)O", + "INCHIKEY": "XRYRJXQJSTWFDB-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "cHexCO", + "FULL_NAME": "Cyclohexanecarboxylic acid", + "IUPAC_CONDENSED": "cHexCO", + "IUPAC": "cyclohexanecarboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 128.171, + "LOGP": 1.6513, + "TPSA": 37.3, + "POPULARITY": 16.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)c(C)c1C))C(=O)O", - "INCHIKEY": "XOXKSLGPWZNSBO-JTQLQIEISA-N" + "SMILES": "C1CCC(CC1)C(=O)O", + "INCHIKEY": "NZNMSOFKMUBTKW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "HOCOCH2-bAla-NH2", - "FULL_NAME": "(3-amino-3-oxopropyl)glycine", - "IUPAC_CONDENSED": "HOCOCH2-bAla-NH2", - "IUPAC": "2-((3-amino-3-oxopropyl)amino)acetic acid", + "PQ_SYMBOL": "cPent-bAla", + "FULL_NAME": "3-(Cyclopentylamino)propanoic acid", + "IUPAC_CONDENSED": "cPent-bAla", + "IUPAC": "3-(cyclopentylamino)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Gly", - "MOL_WT": 146.14600000000002, - "LOGP": -1.463999999999999, - "TPSA": 92.42, - "POPULARITY": 11.6, + "MOL_WT": 157.21300000000002, + "LOGP": 0.9932999999999998, + "TPSA": 49.33, + "POPULARITY": 9.6, "PROTECTED": "TRUE", - "SMILES": "N(CCC(=O)N)CC(=O)O", - "INCHIKEY": "MNDBDVPDSHGIHR-UHFFFAOYSA-N" + "SMILES": "N(C1(CCCC1))CCC(=O)O", + "INCHIKEY": "MWKAFAOTXUBGKV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_5NO2", - "FULL_NAME": "(S)-2-amino-3-(2-methoxy-5-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,5-NO2)", - "IUPAC": "(2S)-2-amino-3-(2-methoxy-5-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "cPent-bAla_b_bdiMe", + "FULL_NAME": "3-(Cyclopentylamino)-2,2-dimethylpropanoic acid", + "IUPAC_CONDENSED": "cPent-bAla(b,b-diMe)", + "IUPAC": "3-(cyclopentylamino)-2,2-dimethylpropanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 240.21499999999995, - "LOGP": 0.5578000000000001, - "TPSA": 115.69000000000001, - "POPULARITY": 3.2, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 185.267, + "LOGP": 1.6294, + "TPSA": 49.33, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1OC)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "QUYPVQLXQVVAGB-QMMMGPOBSA-N" + "SMILES": "N(C1(CCCC1))CC(C)(C)C(=O)O", + "INCHIKEY": "OPLUUJGNQOVXCE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Phe_2Cl_5Br", - "FULL_NAME": "(R)-2-amino-3-(5-bromo-2-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2-Cl,5-Br)", - "IUPAC": "(2R)-2-amino-3-(5-bromo-2-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "cis-1-aminoindan-2-CO2H_R", + "FULL_NAME": "Cis-1-amino-2,3-dihydro-1H-indene-2-carboxylic acid", + "IUPAC_CONDENSED": "cis-1-aminoindan-2-CO2H(R)", + "IUPAC": "(1S,2S)-1-aminoindane-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 278.533, - "LOGP": 2.0569, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 177.20299999999997, + "LOGP": 0.9433, "TPSA": 63.32000000000001, - "POPULARITY": 2.9, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(Br)ccc1Cl))C(=O)O", - "INCHIKEY": "WHUPPRGZWKRSEB-MRVPVSSYSA-N" + "SMILES": "N[C@H]1[C@H](Cc2(ccccc12))C(=O)O", + "INCHIKEY": "DNDUYUYIRYKACW-DTWKUNHWSA-N" }, { - "PQ_SYMBOL": "Phe_3Me_5Cl", - "FULL_NAME": "(S)-2-amino-3-(3-chloro-5-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Me,5-Cl)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-5-methylphenyl)propanoic acid", + "PQ_SYMBOL": "cis-1-aminoindan-2-CO2H_S", + "FULL_NAME": "cis-1-Amino-indan-2-carboxylic acid", + "IUPAC_CONDENSED": "cis-1-aminoindan-2-CO2H(S)", + "IUPAC": "(1R,2R)-1-aminoindane-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6028200000000001, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 177.20299999999997, + "LOGP": 0.9433, "TPSA": 63.32000000000001, - "POPULARITY": 4.1, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)cc(Cl)c1))C(=O)O", - "INCHIKEY": "FVEBDZVIMRPQPK-VIFPVBQESA-N" + "SMILES": "N[C@@H]1[C@@H](Cc2(ccccc12))C(=O)O", + "INCHIKEY": "DNDUYUYIRYKACW-BDAKNGLRSA-N" }, { - "PQ_SYMBOL": "Phe_42_5diMepyrrol1yl", - "FULL_NAME": "(S)-2-amino-3-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-2,5-diMe-pyrrol-1-yl)", - "IUPAC": "(2S)-2-amino-3-(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)propanoic acid", + "PQ_SYMBOL": "cis-Ac4c_3OH", + "FULL_NAME": "cis-1-Amino-3-hydroxycyclobutanecarboxylic acid, (1S,3S)-1-Amino-3-hydroxycyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "cis-Ac4c(3-OH)", + "IUPAC": "(1R,3S)-1-amino-3-hydroxycyclobutane-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 258.3209999999999, - "LOGP": 2.04854, - "TPSA": 68.25, - "POPULARITY": 2.6, + "ANALOG": "Ser", + "MOL_WT": 131.131, + "LOGP": -1.0768000000000006, + "TPSA": 83.55, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)n2(c(C)ccc2C)))C(=O)O", - "INCHIKEY": "YJXFEIFSKOMFCJ-AWEZNQCLSA-N" + "SMILES": "N[C@@]1(C[C@H](O)C1)C(=O)O", + "INCHIKEY": "OEQBVNDAVKXWBS-YUOXXFAHSA-N" }, { - "PQ_SYMBOL": "Phe_24diF_5CO2H", - "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2,4-difluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2,4-diF,5-CO2H)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2,4-difluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "cis-Ac4c_3Ph_2Cl", + "FULL_NAME": "1-Amino-3-(2-chlorophenyl)cyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "cis-Ac4c(3-Ph(2-Cl))", + "IUPAC": "1-amino-3-(2-chlorophenyl)cyclobutane-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 245.18099999999995, - "LOGP": 0.6174000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 2.3, + "MOL_WT": 225.67499999999998, + "LOGP": 1.9994999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 2.9, + "PROTECTED": "TRUE", + "SMILES": "N[C@]1(C[C@H](C1)c2(ccccc2Cl))C(=O)O", + "INCHIKEY": "JASUJAURSWAPTL-DGFRNANFSA-N" + }, + { + "PQ_SYMBOL": "cyclen-1-acetyl", + "FULL_NAME": "2-(1,4,7,10-tetrazacyclododec-1-yl)acetic acid", + "IUPAC_CONDENSED": "cyclen-1-acetyl", + "IUPAC": "2-(1,4,7,10-tetraazacyclododecan-1-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 230.31199999999998, + "LOGP": -1.8445999999999954, + "TPSA": 76.63, + "POPULARITY": 10.2, + "PROTECTED": "TRUE", + "SMILES": "N1CCNCCN(CCNCC1)CC(=O)O", + "INCHIKEY": "XDLOGHYCUQYEKA-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "cyclobutan-1-yl_1aminomethyl_Ac", + "FULL_NAME": "2-[1-(aminomethyl)cyclobutyl]acetic acid", + "IUPAC_CONDENSED": "cyclobutan-1-yl(1-aminomethyl)Ac", + "IUPAC": "2-(1-(aminomethyl)cyclobutyl)acetic acid", + "TYPE": "Backbone", + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.5901000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 9.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C(=O)O)c(F)cc1F))C(=O)O", - "INCHIKEY": "BMNQNSFRESQUQO-QMMMGPOBSA-N" + "SMILES": "NCC1(CCC1)CC(=O)O", + "INCHIKEY": "JPTZCXJSCJAXEE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Ac", - "FULL_NAME": "(S)-3-(2-acetylphenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Phe(2-Ac)", - "IUPAC": "(2S)-3-(2-(acetyl)phenyl)-2-aminopropanoic acid", + "PQ_SYMBOL": "cyclobutan-1-yl_2amino_1R_2R_Ac", + "FULL_NAME": "2-((1R,2R)-2-Aminocyclobutyl)acetic acid", + "IUPAC_CONDENSED": "cyclobutan-1-yl(2-amino,1R,2R)Ac", + "IUPAC": "2-((1R,2R)-2-aminocyclobutyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 207.22899999999996, - "LOGP": 0.8435999999999999, - "TPSA": 80.39, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C(=O)C))C(=O)O", - "INCHIKEY": "LOKIKMDXXPVODH-JTQLQIEISA-N" + "SMILES": "N[C@H]1[C@H](CC1)CC(=O)O", + "INCHIKEY": "YDXKXPHBTAVLIZ-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid2yl_3OMe", - "FULL_NAME": "(S)-2-amino-3-(3-methoxypyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-2-yl(3-OMe))", - "IUPAC": "(2S)-2-amino-3-(3-methoxypyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "cyclobutan-1-yl_2amino_1S_2R_Ac", + "FULL_NAME": "N[C@@H]1CC[C@H]1CC(=O)O", + "IUPAC_CONDENSED": "cyclobutan-1-yl(2-amino,1S,2R)Ac", + "IUPAC": "2-((1S,2R)-2-aminocyclobutyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 196.20599999999996, - "LOGP": 0.044599999999999695, - "TPSA": 85.44000000000001, - "POPULARITY": 2.7, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ncccc1OC))C(=O)O", - "INCHIKEY": "WTCMOJAUPHVFPZ-LURJTMIESA-N" + "SMILES": "N[C@H]1[C@@H](CC1)CC(=O)O", + "INCHIKEY": "YDXKXPHBTAVLIZ-CRCLSJGQSA-N" }, { - "PQ_SYMBOL": "Phe_2F_3CN", - "FULL_NAME": "(S)-2-amino-3-(3-cyano-2-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,3-CN)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-3-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "cyclobutan-1-yl_2amino_Ac", + "FULL_NAME": "2-(2-Aminocyclobutyl)acetic acid", + "IUPAC_CONDENSED": "cyclobutan-1-yl(2-amino)Ac", + "IUPAC": "2-(2-aminocyclobutyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.19199999999995, - "LOGP": 0.6517800000000002, - "TPSA": 87.11, - "POPULARITY": 2.5, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C#N)c1F))C(=O)O", - "INCHIKEY": "FBJWEPCTQWESIO-QMMMGPOBSA-N" + "SMILES": "NC1C(CC1)CC(=O)O", + "INCHIKEY": "YDXKXPHBTAVLIZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_26diMe_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4-chloro-2,6-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,6-diMe,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-2,6-dimethylphenyl)propanoic acid", + "PQ_SYMBOL": "cyclobutan-1-yl_3amino_1Me_Ac", + "FULL_NAME": "CC1(CC(=O)O)CC(N)C1", + "IUPAC_CONDENSED": "cyclobutan-1-yl(3-amino,1-Me)Ac", + "IUPAC": "2-(3-amino-1-methylcyclobutyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.69099999999997, - "LOGP": 1.9112400000000003, + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 2.6, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)cc(Cl)cc1C))C(=O)O", - "INCHIKEY": "DFQWQVBCIGVEKN-JTQLQIEISA-N" + "SMILES": "NC1CC(C)(C1)CC(=O)O", + "INCHIKEY": "FKYIFIACIRHAKS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2NH2_5Ac", - "FULL_NAME": "(S)-3-(5-acetyl-2-aminophenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Phe(2-NH2,5-Ac)", - "IUPAC": "(2S)-3-(5-(acetyl)-2-aminophenyl)-2-aminopropanoic acid", + "PQ_SYMBOL": "cyclobutan-1-yl_3amino_22diMe_1R_3S_Pr", + "FULL_NAME": "3-[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid", + "IUPAC_CONDENSED": "cyclobutan-1-yl(3-amino,2,2-diMe,1R,3S)Pr", + "IUPAC": "3-((1R,3S)-3-amino-2,2-dimethylcyclobutyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 222.24399999999994, - "LOGP": 0.4258, - "TPSA": 106.41000000000001, - "POPULARITY": 2.7, + "CLASS": "epsilon", + "ANALOG": "Val", + "MOL_WT": 171.24, + "LOGP": 1.2245999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1N)C(=O)C))C(=O)O", - "INCHIKEY": "WRKGLUWMGNRNOT-JTQLQIEISA-N" + "SMILES": "N[C@H]1C[C@H](C1(C)C)CCC(=O)O", + "INCHIKEY": "IFSZZMXHEGRJAQ-RQJHMYQMSA-N" }, { - "PQ_SYMBOL": "Ala_2Mebenzimidazolyl", - "FULL_NAME": "(S)-2-amino-3-(2-methyl-1H-benzo[d]imidazol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(2-Me-benzimidazolyl)", - "IUPAC": "(2S)-2-amino-3-(2-methyl-1H-benzimidazol-5-yl)propanoic acid", + "PQ_SYMBOL": "cyclobutan-1-yl_3amino_Ac", + "FULL_NAME": "2-(3-Aminocyclobutyl)acetic acid", + "IUPAC_CONDENSED": "cyclobutan-1-yl(3-amino)Ac", + "IUPAC": "2-(3-aminocyclobutyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 219.24399999999997, - "LOGP": 0.8257199999999998, - "TPSA": 92.00000000000001, - "POPULARITY": 3.6, + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 129.15900000000002, + "LOGP": 0.19839999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1([nH]c(C)nc1c2)))C(=O)O", - "INCHIKEY": "UQPFCVPREPFMNJ-QMMMGPOBSA-N" + "SMILES": "NC1CC(C1)CC(=O)O", + "INCHIKEY": "JZOKIDHQIVAHON-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4H2NBu", - "FULL_NAME": "(S)-2-amino-3-(4-(cyclopropanecarboxamido)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-H2NBu)", - "IUPAC": "(2S)-2-amino-3-(4-cyclopropylcarbonylaminophenyl)propanoic acid", + "PQ_SYMBOL": "cyclobutan-1-yl_3amino_Pr", + "FULL_NAME": "3-(3-Aminocyclobutyl)propanoic acid", + "IUPAC_CONDENSED": "cyclobutan-1-yl(3-amino)Pr", + "IUPAC": "3-(3-aminocyclobutyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.28199999999993, - "LOGP": 0.9894999999999996, - "TPSA": 92.42, - "POPULARITY": 4.3, + "CLASS": "epsilon", + "ANALOG": "Ala", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)NC(=O)C2(CC2)))C(=O)O", - "INCHIKEY": "ANRRDOHWPYVPFU-NSHDSACASA-N" + "SMILES": "NC1CC(C1)CCC(=O)O", + "INCHIKEY": "PGMDZASUISLECW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "4Pal_2F_5Me", - "FULL_NAME": "(S)-2-amino-3-(2-fluoro-5-methylpyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-F,5-Me)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-5-methylpyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "cycloheptan-1-yl_1amino_Ac", + "FULL_NAME": "(1-Aminocycloheptyl)acetic acid", + "IUPAC_CONDENSED": "cycloheptan-1-yl(1-amino)Ac", + "IUPAC": "2-(1-aminocycloheptyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 198.19699999999997, - "LOGP": 0.4835199999999999, - "TPSA": 76.21, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.5128, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)ncc1C))C(=O)O", - "INCHIKEY": "XDTUABHVVLMBMN-ZETCQYMHSA-N" + "SMILES": "NC1(CCCCCC1)CC(=O)O", + "INCHIKEY": "XSBOVKBISBNWPQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_3NH2", - "FULL_NAME": "(S)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,3-NH2)", - "IUPAC": "(2S)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "cyclohexan-1-yl_1_2aminoethyl_Ac", + "FULL_NAME": "Gabapentin Impurity G", + "IUPAC_CONDENSED": "cyclohexan-1-yl(1-(2-aminoethyl))Ac", + "IUPAC": "2-(1-(2-aminoethyl)cyclohexyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999998, - "LOGP": 0.53162, - "TPSA": 89.34, - "POPULARITY": 4, + "CLASS": "delta", + "ANALOG": "X", + "MOL_WT": 185.267, + "LOGP": 1.7604000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 8.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(N)c1C))C(=O)O", - "INCHIKEY": "SXTSGDAJEJBSNU-VIFPVBQESA-N" + "SMILES": "NCCC1(CCCCC1)CC(=O)O", + "INCHIKEY": "OFESFQMJGZJFQT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_4Me_6F", - "FULL_NAME": "(S)-2-amino-3-(6-fluoro-4-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(4-Me,6-F)", - "IUPAC": "(2S)-2-amino-3-(6-fluoro-4-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "cyclohexan-1-yl_1aminomethyl_Ac", + "FULL_NAME": "2-(1-(aminomethyl)cyclohexyl)acetic acid", + "IUPAC_CONDENSED": "cyclohexan-1-yl(1-aminomethyl)Ac", + "IUPAC": "2-(1-(aminomethyl)cyclohexyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 198.19699999999997, - "LOGP": 0.4835199999999999, - "TPSA": 76.21, - "POPULARITY": 2.5, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 171.24, + "LOGP": 1.3703000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 10.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(F)cc1C))C(=O)O", - "INCHIKEY": "SVTDNBYIJVNHDP-ZETCQYMHSA-N" + "SMILES": "NCC1(CCCCC1)CC(=O)O", + "INCHIKEY": "UGJMXCAKCUNAIE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4cHex_4Spentyl", - "FULL_NAME": "(S)-2-amino-3-(4-((1s,4S)-4-pentylcyclohexyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-cHex(4S-pentyl))", - "IUPAC": "(2S)-2-amino-3-(4-(trans-4-pentylcyclohexyl)phenyl)propanoic acid", + "PQ_SYMBOL": "cyclohexan-1-yl_2amino_1R_2R_Ac", + "FULL_NAME": "2-((1R,2R)-2-Aminocyclohexyl)acetic acid", + "IUPAC_CONDENSED": "cyclohexan-1-yl(2-amino,1R,2R)Ac", + "IUPAC": "2-((1R,2R)-2-aminocyclohexyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 317.473, - "LOGP": 4.495100000000003, + "CLASS": "gamma", + "ANALOG": "Leu", + "MOL_WT": 157.21300000000002, + "LOGP": 0.9785999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 2.4, + "POPULARITY": 5.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)[C@@H]2(CC[C@@H](CCCCC)CC2)))C(=O)O", - "INCHIKEY": "BORGFFOURUXTBP-IEZWGBDMSA-N" + "SMILES": "N[C@H]1[C@H](CCCC1)CC(=O)O", + "INCHIKEY": "JZCXXLRGQVHYQJ-RNFRBKRXSA-N" }, { - "PQ_SYMBOL": "Phe_4cHex_4pentyl", - "FULL_NAME": "(S)-2-amino-3-(4-(4-pentylcyclohexyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-cHex(4-pentyl))", - "IUPAC": "(2S)-2-amino-3-(4-(4-pentylcyclohexyl)phenyl)propanoic acid", + "PQ_SYMBOL": "cyclohexan-1-yl_2amino_1S_2S_Ac", + "FULL_NAME": "2-[(1S,2S)-2-Aminocyclohexyl]acetic acid", + "IUPAC_CONDENSED": "cyclohexan-1-yl(2-amino,1S,2S)Ac", + "IUPAC": "2-((1S,2S)-2-aminocyclohexyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 317.473, - "LOGP": 4.495100000000003, + "CLASS": "gamma", + "ANALOG": "Leu", + "MOL_WT": 157.21300000000002, + "LOGP": 0.9785999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 3, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C2(CCC(CCCCC)CC2)))C(=O)O", - "INCHIKEY": "BORGFFOURUXTBP-KVWWFHCMSA-N" + "SMILES": "N[C@@H]1[C@@H](CCCC1)CC(=O)O", + "INCHIKEY": "JZCXXLRGQVHYQJ-BQBZGAKWSA-N" }, { - "PQ_SYMBOL": "3Pal_2Me_6F", - "FULL_NAME": "(S)-2-amino-3-(6-fluoro-2-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-Me,6-F)", - "IUPAC": "(2S)-2-amino-3-(6-fluoro-2-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "cyclohexan-1-yl_2amino_Pr", + "FULL_NAME": "3-(2-Aminocyclohexyl)propanoic acid", + "IUPAC_CONDENSED": "cyclohexan-1-yl(2-amino)Pr", + "IUPAC": "3-(2-aminocyclohexyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 198.19699999999997, - "LOGP": 0.4835199999999999, - "TPSA": 76.21, - "POPULARITY": 2.4, + "CLASS": "delta", + "ANALOG": "Leu", + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 11.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)nc1C))C(=O)O", - "INCHIKEY": "XNAWFZLBPKWJPO-ZETCQYMHSA-N" + "SMILES": "NC1C(CCCC1)CCC(=O)O", + "INCHIKEY": "CZNVFYGEIHGWKV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid2yl_3F", - "FULL_NAME": "(S)-2-amino-3-(3-fluoropyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-2-yl(3-F))", - "IUPAC": "(2S)-2-amino-3-(3-fluoropyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "cyclohexan-1-yl_3amino_1R_3R_Pr", + "FULL_NAME": "rac-3-[(1R,3R)-3-aminocyclohexyl]propanoic acid", + "IUPAC_CONDENSED": "cyclohexan-1-yl(3-amino,1R,3R)Pr", + "IUPAC": "3-((1R,3R)-3-aminocyclohexyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 184.16999999999996, - "LOGP": 0.17509999999999953, - "TPSA": 76.21, - "POPULARITY": 3.3, + "CLASS": "epsilon", + "ANALOG": "Val", + "MOL_WT": 171.24, + "LOGP": 1.3687, + "TPSA": 63.32000000000001, + "POPULARITY": 7.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ncccc1F))C(=O)O", - "INCHIKEY": "NKPHSFPWSMDVDY-LURJTMIESA-N" + "SMILES": "N[C@H]1C[C@H](CCC1)CCC(=O)O", + "INCHIKEY": "HSZWZTVUABCVCQ-HTQZYQBOSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol3yl_5Me", - "FULL_NAME": "(S)-2-amino-3-(5-methyl-1H-pyrazol-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-3-yl(5-Me))", - "IUPAC": "(2S)-2-amino-3-(5-methyl-1H-pyrazol-3-yl)propanoic acid", + "PQ_SYMBOL": "cyclooctan-1-yl_1amino_Ac", + "FULL_NAME": "(1-Aminocyclooctyl)acetic acid", + "IUPAC_CONDENSED": "cyclooctan-1-yl(1-amino)Ac", + "IUPAC": "2-(1-aminocyclooctyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 169.184, - "LOGP": -0.32748000000000027, - "TPSA": 92.00000000000001, - "POPULARITY": 3.7, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 185.267, + "LOGP": 1.9029, + "TPSA": 63.32000000000001, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)[nH]n1))C(=O)O", - "INCHIKEY": "QPSXLWSNJRSDBV-LURJTMIESA-N" + "SMILES": "NC1(CCCCCCC1)CC(=O)O", + "INCHIKEY": "XFDQYMRVKKWZFF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "His_5Me", - "FULL_NAME": "(S)-2-amino-3-(4-methyl-1H-imidazol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "His(5-Me)", - "IUPAC": "(2S)-2-amino-3-(4-methyl-1H-imidazol-5-yl)propanoic acid", + "PQ_SYMBOL": "cyclopent-2-en-1-yl_4amino_1S_4S_Ac", + "FULL_NAME": "2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]acetic acid", + "IUPAC_CONDENSED": "cyclopent-2-en-1-yl(4-amino,1S,4S)Ac", + "IUPAC": "2-((1S,4S)-4-aminocyclopent-2-en-1-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 169.184, - "LOGP": -0.3274800000000007, - "TPSA": 92.00000000000001, - "POPULARITY": 7.1, + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 141.17, + "LOGP": 0.3645, + "TPSA": 63.32000000000001, + "POPULARITY": 3.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1([nH]cnc1C))C(=O)O", - "INCHIKEY": "UAFOEWLJICDDGE-YFKPBYRVSA-N" + "SMILES": "N[C@H]1C[C@H](C=C1)CC(=O)O", + "INCHIKEY": "FGULSOCFFUOSNW-NTSWFWBYSA-N" }, { - "PQ_SYMBOL": "Phe_2CH2CN", - "FULL_NAME": "(S)-2-amino-3-(2-(cyanomethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CH2CN)", - "IUPAC": "(2S)-2-amino-3-(2-(2-nitriloethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "cyclopentan-1-yl_1aminomethyl_Ac", + "FULL_NAME": "Gababutin", + "IUPAC_CONDENSED": "cyclopentan-1-yl(1-aminomethyl)Ac", + "IUPAC": "2-(1-(aminomethyl)cyclopentyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999996, - "LOGP": 0.7070800000000002, - "TPSA": 87.11, - "POPULARITY": 2.7, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 157.213, + "LOGP": 0.9802, + "TPSA": 63.32000000000001, + "POPULARITY": 8.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1CC#N))C(=O)O", - "INCHIKEY": "DHSDSTJTOQZLPX-JTQLQIEISA-N" + "SMILES": "NCC1(CCCC1)CC(=O)O", + "INCHIKEY": "MKGSCDBHUPQQMX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3EtO2H", - "FULL_NAME": "(S)-2-amino-3-(3-(carboxymethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-EtO2H)", - "IUPAC": "(2S)-2-amino-3-(3-(2-hydroxy-2-oxoethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "cyclopentan-1-yl_2amino_1R_2R_Ac", + "FULL_NAME": "rac-2-[(1R,2R)-2-aminocyclopentyl]acetic acid", + "IUPAC_CONDENSED": "cyclopentan-1-yl(2-amino,1R,2R)Ac", + "IUPAC": "2-((1R,2R)-2-aminocyclopentyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999995, - "LOGP": 0.26809999999999967, - "TPSA": 100.62000000000002, - "POPULARITY": 3.7, + "CLASS": "gamma", + "ANALOG": "Val", + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)CC(=O)O))C(=O)O", - "INCHIKEY": "VZHJWCSHMMYFJH-VIFPVBQESA-N" + "SMILES": "N[C@H]1[C@H](CCC1)CC(=O)O", + "INCHIKEY": "IMDAVSSIQLXONL-PHDIDXHHSA-N" }, { - "PQ_SYMBOL": "2-amino-Ac5c_1R_2S", - "FULL_NAME": "(1R,2S)-2-aminocyclopentane-1-carboxylic acid", - "IUPAC_CONDENSED": "2-amino-Ac5c(1R,2S)", - "IUPAC": "(1R,2S)-2-aminocyclopentanecarboxylic acid", + "PQ_SYMBOL": "cyclopentan-1-yl_2amino_1S_2R_Ac", + "FULL_NAME": "rac-2-[(1R,2S)-2-aminocyclopentyl]acetic acid", + "IUPAC_CONDENSED": "cyclopentan-1-yl(2-amino,1S,2R)Ac", + "IUPAC": "2-((1S,2R)-2-aminocyclopentyl)acetic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "gamma", "ANALOG": "Val", - "MOL_WT": 129.15900000000002, - "LOGP": 0.19839999999999985, + "MOL_WT": 143.186, + "LOGP": 0.5884999999999998, "TPSA": 63.32000000000001, - "POPULARITY": 9.1, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1[C@@H](CCC1)C(=O)O", - "INCHIKEY": "JWYOAMOZLZXDER-UHNVWZDZSA-N" + "SMILES": "N[C@H]1[C@@H](CCC1)CC(=O)O", + "INCHIKEY": "IMDAVSSIQLXONL-NTSWFWBYSA-N" }, { - "PQ_SYMBOL": "Phe_3EtOH", - "FULL_NAME": "(S)-2-amino-3-(2,3-dihydrobenzofuran-7-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-EtOH)", - "IUPAC": "(2S)-2-amino-3-(7-oxabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl)propanoic acid", + "PQ_SYMBOL": "cyclopentan-1-yl_3amino_1R_3R_Pr", + "FULL_NAME": "rac-3-[(1R,3R)-3-aminocyclopentyl]propanoic acid", + "IUPAC_CONDENSED": "cyclopentan-1-yl(3-amino,1R,3R)Pr", + "IUPAC": "3-((1R,3R)-3-aminocyclopentyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 207.22899999999996, - "LOGP": 0.5759000000000003, - "TPSA": 72.55, - "POPULARITY": 3.1, + "CLASS": "epsilon", + "ANALOG": "Ala", + "MOL_WT": 157.21300000000002, + "LOGP": 0.9785999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc2(CCOc12)))C(=O)O", - "INCHIKEY": "HURFZLPNHSWPAK-VIFPVBQESA-N" + "SMILES": "N[C@H]1C[C@H](CC1)CCC(=O)O", + "INCHIKEY": "GGRUVOAXKSLODO-RNFRBKRXSA-N" }, { - "PQ_SYMBOL": "aMePip", - "FULL_NAME": "(S)-2-methylpiperidine-2-carboxylic acid", - "IUPAC_CONDENSED": "aMePip", - "IUPAC": "(2S)-2-methylpiperidine-2-carboxylic acid", + "PQ_SYMBOL": "cyclopentan-1-yl_3amino_1S_3R_Ac", + "FULL_NAME": "(1S,3R)-(3-Aminocyclopentyl)-acetic acid", + "IUPAC_CONDENSED": "cyclopentan-1-yl(3-amino,1S,3R)Ac", + "IUPAC": "2-((1S,3R)-3-aminocyclopentyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", + "CLASS": "delta", + "ANALOG": "Ala", "MOL_WT": 143.186, - "LOGP": 0.6032, - "TPSA": 49.33, + "LOGP": 0.5884999999999998, + "TPSA": 63.32000000000001, "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N1[C@@](C)(CCCC1)C(=O)O", - "INCHIKEY": "GLNOAERYNWZGJY-ZETCQYMHSA-N" + "SMILES": "N[C@H]1C[C@H](CC1)CC(=O)O", + "INCHIKEY": "OZYOYXWJIWFPHA-NTSWFWBYSA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_5NO2", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-nitrobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,5-NO2)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-nitrobenzene-1-carboxylic acid", + "PQ_SYMBOL": "cyclopropan-1-yl_1amino_Ac", + "FULL_NAME": "2-(1-Aminocyclopropyl)acetic acid", + "IUPAC_CONDENSED": "cyclopropan-1-yl(1-amino)Ac", + "IUPAC": "2-(1-aminocyclopropyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 254.19799999999995, - "LOGP": 0.24739999999999973, - "TPSA": 143.76, - "POPULARITY": 2.3, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 115.13199999999999, + "LOGP": -0.04760000000000014, + "TPSA": 63.32000000000001, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1C(=O)O)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "FPRNBVJGEOEJLY-QMMMGPOBSA-N" + "SMILES": "NC1(CC1)CC(=O)O", + "INCHIKEY": "MXXPCZIAOHMCKI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol3yl_5tBu", - "FULL_NAME": "(S)-2-amino-3-(5-(tert-butyl)-1H-pyrazol-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-3-yl(5-tBu))", - "IUPAC": "(2S)-2-amino-3-(5-(tert-butyl)-1H-pyrazol-3-yl)propanoic acid", + "PQ_SYMBOL": "cyclopropan-1-yl_1aminomethyl_Ac", + "FULL_NAME": "2-[1-(aminomethyl)cyclopropyl]acetic Acid", + "IUPAC_CONDENSED": "cyclopropan-1-yl(1-aminomethyl)Ac", + "IUPAC": "2-(1-(aminomethyl)cyclopropyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 211.265, - "LOGP": 0.6615999999999993, - "TPSA": 92.00000000000001, - "POPULARITY": 2.2, + "CLASS": "gamma", + "ANALOG": "X", + "MOL_WT": 129.159, + "LOGP": 0.20000000000000012, + "TPSA": 63.32000000000001, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc([nH]n1)C(C)(C)C))C(=O)O", - "INCHIKEY": "BKWNHQDGCGAXBB-ZETCQYMHSA-N" + "SMILES": "NCC1(CC1)CC(=O)O", + "INCHIKEY": "IDKBFOVECMUFKX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3CF3_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-(trifluoromethyl)benzoic acid", - "IUPAC_CONDENSED": "Phe(3-CF3,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-(trifluoromethyl)benzoic acid", + "PQ_SYMBOL": "cyclopropan-1-yl_1aminomethyl_Pr", + "FULL_NAME": "NCC1(CCC(=O)O)CC1", + "IUPAC_CONDENSED": "cyclopropan-1-yl(1-aminomethyl)Pr", + "IUPAC": "3-(1-(aminomethyl)cyclopropyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 277.198, - "LOGP": 1.3580000000000003, - "TPSA": 100.62000000000002, - "POPULARITY": 2.2, + "CLASS": "delta", + "ANALOG": "X", + "MOL_WT": 143.186, + "LOGP": 0.5901000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "SCVJJUSINHSUGA-QMMMGPOBSA-N" + "SMILES": "NCC1(CC1)CCC(=O)O", + "INCHIKEY": "OGYHDPCWOMEASB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3Cl_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-chlorobenzoic acid", - "IUPAC_CONDENSED": "Phe(3-Cl,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-chlorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "cyclopropan-1-yl_2amino_1S_2R_Ac", + "FULL_NAME": "2-(trans-2-Aminocyclopropyl)acetic acid", + "IUPAC_CONDENSED": "cyclopropan-1-yl(2-amino,1S,2R)Ac", + "IUPAC": "2-((1S,2R)-2-aminocyclopropyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 243.646, - "LOGP": 0.9926000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 2.6, + "CLASS": "gamma", + "ANALOG": "Ala", + "MOL_WT": 115.13199999999999, + "LOGP": -0.19170000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(Cl)c1))C(=O)O", - "INCHIKEY": "KRIXMTLJHPVGIF-QMMMGPOBSA-N" + "SMILES": "N[C@H]1[C@@H](C1)CC(=O)O", + "INCHIKEY": "ZHRWZBGJTSPCGJ-IUYQGCFVSA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_4NH2", - "FULL_NAME": "(S)-5-amino-2-(2-amino-2-carboxyethyl)benzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,4-NH2)", - "IUPAC": "5-amino-2-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", + "PQ_SYMBOL": "cyclopropan-1-yl_2aminomethyl_1R_2R_Ac", + "FULL_NAME": "2-((1R,2R)-2-(Aminomethyl)cyclopropyl)acetic acid", + "IUPAC_CONDENSED": "cyclopropan-1-yl(2-aminomethyl,1R,2R)Ac", + "IUPAC": "2-((1R,2R)-2-(aminomethyl)cyclopropyl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 224.21599999999998, - "LOGP": -0.07860000000000034, - "TPSA": 126.64, - "POPULARITY": 2.6, + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 129.15900000000002, + "LOGP": 0.05590000000000023, + "TPSA": 63.32000000000001, + "POPULARITY": 9.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)cc1C(=O)O))C(=O)O", - "INCHIKEY": "AXBQHRKYYHHTSS-QMMMGPOBSA-N" + "SMILES": "NC[C@H]1[C@H](C1)CC(=O)O", + "INCHIKEY": "OAVJLYDBZUUIAK-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Phe_3CF3_4F", - "FULL_NAME": "(S)-2-amino-3-(4-fluoro-3-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CF3,4-F)", - "IUPAC": "(2S)-2-amino-3-(4-fluoro-3-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "dA", + "FULL_NAME": "D-Alanine", + "IUPAC_CONDENSED": "D-Ala", + "IUPAC": "(2R)-2-aminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 251.17899999999995, - "LOGP": 1.7989000000000002, + "ANALOG": "Ala", + "MOL_WT": 89.09399999999998, + "LOGP": -0.5818000000000003, "TPSA": 63.32000000000001, - "POPULARITY": 2.8, + "POPULARITY": 65.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)c(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "JKURDBSSRLCLKP-QMMMGPOBSA-N" + "SMILES": "N[C@H](C)C(=O)O", + "INCHIKEY": "QNAYBMKLOCPYGJ-UWTATZPHSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_3Cl", - "FULL_NAME": "(S)-2-amino-3-(3-chloro-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,3-Cl)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "dC", + "FULL_NAME": "D-Cysteine", + "IUPAC_CONDENSED": "D-Cys", + "IUPAC": "(2S)-2-amino-3-sulfanylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.66399999999996, - "LOGP": 1.6028200000000001, + "ANALOG": "Cys", + "MOL_WT": 121.16099999999997, + "LOGP": -0.6719000000000002, "TPSA": 63.32000000000001, - "POPULARITY": 3.5, + "POPULARITY": 56.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(Cl)c1C))C(=O)O", - "INCHIKEY": "WTRMMPQFCOJINO-VIFPVBQESA-N" + "SMILES": "N[C@H](CS)C(=O)O", + "INCHIKEY": "XUJNEKJLAYXESH-UWTATZPHSA-N" }, { - "PQ_SYMBOL": "Ala_2oxotetrahydroquinolinyl", - "FULL_NAME": "(S)-2-amino-3-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(2-oxo-tetrahydroquinolinyl)", - "IUPAC": "(2S)-2-amino-3-(3-oxo-2-azabicyclo[4.4.0]deca-1(10),6,8-trien-8-yl)propanoic acid", + "PQ_SYMBOL": "dD", + "FULL_NAME": "D-Aspartic acid", + "IUPAC_CONDENSED": "D-Asp", + "IUPAC": "(2R)-2-aminobutanedioic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 234.25499999999994, - "LOGP": 0.5256999999999996, - "TPSA": 92.42, - "POPULARITY": 2.8, + "ANALOG": "Asp", + "MOL_WT": 133.10299999999998, + "LOGP": -1.127, + "TPSA": 100.62000000000002, + "POPULARITY": 50.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(NC(=O)CCc1c2)))C(=O)O", - "INCHIKEY": "DVHWRQBRWMYQRZ-VIFPVBQESA-N" + "SMILES": "N[C@H](CC(=O)O)C(=O)O", + "INCHIKEY": "CKLJMWTZIZZHCS-UWTATZPHSA-N" }, { - "PQ_SYMBOL": "Phe_2NH2_4Me", - "FULL_NAME": "(S)-2-amino-3-(2-amino-4-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NH2,4-Me)", - "IUPAC": "(2S)-2-amino-3-(2-amino-4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "dE", + "FULL_NAME": "D-Glutamic acid", + "IUPAC_CONDENSED": "D-Glu", + "IUPAC": "(2R)-2-aminopentanedioic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.53162, - "TPSA": 89.34, - "POPULARITY": 3.7, + "ANALOG": "Glu", + "MOL_WT": 147.13, + "LOGP": -0.7368999999999997, + "TPSA": 100.62000000000002, + "POPULARITY": 54.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)cc1N))C(=O)O", - "INCHIKEY": "ZIAYHZBNDYJFKK-VIFPVBQESA-N" + "SMILES": "N[C@H](CCC(=O)O)C(=O)O", + "INCHIKEY": "WHUUTDBJXJRKMK-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "Phe_3Me_5F", - "FULL_NAME": "(S)-2-amino-3-(3-fluoro-5-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Me,5-F)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-5-methylphenyl)propanoic acid", + "PQ_SYMBOL": "dF", + "FULL_NAME": "D-Phenylalanine", + "IUPAC_CONDENSED": "D-Phe", + "IUPAC": "(2R)-2-amino-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.0885200000000002, + "MOL_WT": 165.19199999999995, + "LOGP": 0.641, "TPSA": 63.32000000000001, - "POPULARITY": 4.1, + "POPULARITY": 60.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)cc(F)c1))C(=O)O", - "INCHIKEY": "OEGJALAYWIUJRR-VIFPVBQESA-N" + "SMILES": "N[C@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "COLNVLDHVKWLRT-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "Q0004", - "FULL_NAME": "2-(2-{3-[(2S)-2-amino-2-carboxyethyl]-4-ethylphenyl}propan-2-yl)-6-cyano-1H-indole-3-carboxylic acid", - "IUPAC_CONDENSED": null, - "IUPAC": "2-(2-(3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-ethylphenyl)propan-2-yl)-6-cyano-1H-indole-3-carboxylic acid", + "PQ_SYMBOL": "dH", + "FULL_NAME": "D-Histidine", + "IUPAC_CONDENSED": "D-His", + "IUPAC": "(2R)-2-amino-3-(1H-imidazol-5-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 419.4810000000001, - "LOGP": 3.5804800000000014, - "TPSA": 140.2, - "POPULARITY": 2.2, + "ANALOG": "His", + "MOL_WT": 155.15699999999998, + "LOGP": -0.6359000000000001, + "TPSA": 92.0, + "POPULARITY": 45.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1CC)C(C)(C)c3([nH]c2(cc(C#N)ccc2c3C(=O)O))))C(=O)O", - "INCHIKEY": "IYZFETXPFHGSRC-SFHVURJKSA-N" + "SMILES": "N[C@H](Cc1(cnc[nH]1))C(=O)O", + "INCHIKEY": "HNDVDQJCIGZPNO-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_5Cl", - "FULL_NAME": "(S)-2-amino-3-(5-chloro-2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,5-Cl)", - "IUPAC": "(2S)-2-amino-3-(5-chloro-2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "dI", + "FULL_NAME": "D-Isoleucine, (2R,3S)-Isoleucine", + "IUPAC_CONDENSED": "D-Ile", + "IUPAC": "(2R,3R)-2-amino-3-methylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 229.66299999999998, - "LOGP": 1.303, - "TPSA": 72.55, - "POPULARITY": 3.1, + "ANALOG": "Ile", + "MOL_WT": 131.175, + "LOGP": 0.44439999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 45.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1OC))C(=O)O", - "INCHIKEY": "GYEARKBBUBYION-QMMMGPOBSA-N" + "SMILES": "N[C@H]([C@H](C)CC)C(=O)O", + "INCHIKEY": "AGPKZVBTJJNPAG-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "Phe_2F_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-F,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "dK", + "FULL_NAME": "D-Lysine", + "IUPAC_CONDENSED": "D-Lys", + "IUPAC": "(2R)-2,6-diaminohexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.19099999999995, - "LOGP": 0.47829999999999984, - "TPSA": 100.62000000000002, - "POPULARITY": 2.7, + "ANALOG": "Lys", + "MOL_WT": 146.19000000000003, + "LOGP": -0.4727000000000004, + "TPSA": 89.34, + "POPULARITY": 55.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1F)C(=O)O))C(=O)O", - "INCHIKEY": "QEFADKVSLNWCFL-QMMMGPOBSA-N" + "SMILES": "N[C@H](CCCCN)C(=O)O", + "INCHIKEY": "KDXKERNSBIXSRK-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_4OCF3", - "FULL_NAME": "(2S)-2-amino-3-[2-chloro-4-(trifluoromethoxy)phenyl]propanoic acid", - "IUPAC_CONDENSED": "Tyr(CF3,2-Cl)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-4-((trifluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "dL", + "FULL_NAME": "D-Leucine", + "IUPAC_CONDENSED": "D-Leu", + "IUPAC": "(2R)-2-amino-4-methylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 283.633, - "LOGP": 2.193, - "TPSA": 72.55, - "POPULARITY": 2.5, + "ANALOG": "Leu", + "MOL_WT": 131.175, + "LOGP": 0.44439999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 57.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC(F)(F)F)cc1Cl))C(=O)O", - "INCHIKEY": "OWSGPBXLIHKJOL-QMMMGPOBSA-N" + "SMILES": "N[C@H](CC(C)C)C(=O)O", + "INCHIKEY": "ROHFNLRQFUQHCH-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "bAla_3Rnaphth2ylmethyl", - "FULL_NAME": "(R)-3-amino-4-(naphthalen-2-yl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-naphth-2-ylmethyl)", - "IUPAC": "(3R)-3-amino-4-(naphthalen-2-yl)butanoic acid", + "PQ_SYMBOL": "dM", + "FULL_NAME": "D-Methionine", + "IUPAC_CONDENSED": "D-Met", + "IUPAC": "(2R)-2-amino-4-(methylsulfanyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 229.27899999999997, - "LOGP": 2.1843, + "CLASS": "alpha", + "ANALOG": "Met", + "MOL_WT": 149.215, + "LOGP": 0.1513999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 5.5, + "POPULARITY": 41.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(ccc1(ccccc1c2)))CC(=O)O", - "INCHIKEY": "WSVMIVFELRCSPA-CYBMUJFWSA-N" + "SMILES": "N[C@H](CCSC)C(=O)O", + "INCHIKEY": "FFEARJCKVFRZRR-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "4Pal_2F_5F", - "FULL_NAME": "(S)-2-amino-3-(2,5-difluoropyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-F,5-F)", - "IUPAC": "(2S)-2-amino-3-(2,5-difluoropyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "dN", + "FULL_NAME": "D-Asparagine", + "IUPAC_CONDENSED": "D-Asn", + "IUPAC": "(2R)-2-amino-3-carbamoylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 202.15999999999997, - "LOGP": 0.31419999999999976, - "TPSA": 76.21, - "POPULARITY": 2.4, + "ANALOG": "Asn", + "MOL_WT": 132.119, + "LOGP": -1.7263000000000002, + "TPSA": 106.41000000000001, + "POPULARITY": 48.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)ncc1F))C(=O)O", - "INCHIKEY": "GFAOTXJJHWRIQG-LURJTMIESA-N" + "SMILES": "N[C@H](CC(=O)N)C(=O)O", + "INCHIKEY": "DCXYFEDJOCDNAF-UWTATZPHSA-N" }, { - "PQ_SYMBOL": "Hyp_prop2ynyl", - "FULL_NAME": "(2S,4R)-4-(prop-2-yn-1-yloxy)pyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Hyp(prop-2-ynyl)", - "IUPAC": "(2S,4R)-4-((prop-2-yn-1-yl)oxy)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "dP", + "FULL_NAME": "D-Proline", + "IUPAC_CONDENSED": "D-Pro", + "IUPAC": "(2R)-pyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Pro", - "MOL_WT": 169.18, - "LOGP": -0.5487, - "TPSA": 58.56, - "POPULARITY": 3.4, + "MOL_WT": 115.13199999999999, + "LOGP": -0.17700000000000032, + "TPSA": 49.33, + "POPULARITY": 59.9, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](OCC#C)C1)C(=O)O", - "INCHIKEY": "ZXFXGGZFTHVWKF-RQJHMYQMSA-N" + "SMILES": "N1[C@H](CCC1)C(=O)O", + "INCHIKEY": "ONIBWKKTOPOVIA-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "2Pal_3NH2_6Me", - "FULL_NAME": "(S)-2-amino-3-(3-amino-6-methylpyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "2Pal(3-NH2,6-Me)", - "IUPAC": "(2S)-2-amino-3-(3-amino-6-methylpyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "dQ", + "FULL_NAME": "D-Glutamine", + "IUPAC_CONDENSED": "D-Gln", + "IUPAC": "(2R)-2-amino-4-carbamoylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 195.22199999999998, - "LOGP": -0.07338000000000022, - "TPSA": 102.23, - "POPULARITY": 2.7, + "ANALOG": "Gln", + "MOL_WT": 146.14600000000002, + "LOGP": -1.336199999999999, + "TPSA": 106.41000000000001, + "POPULARITY": 52.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(nc(C)ccc1N))C(=O)O", - "INCHIKEY": "WMRQLVYUDDZVFJ-ZETCQYMHSA-N" + "SMILES": "N[C@H](CCC(=O)N)C(=O)O", + "INCHIKEY": "ZDXPYRJPNDTMRX-GSVOUGTGSA-N" }, { - "PQ_SYMBOL": "Phe_2F_3Cl", - "FULL_NAME": "(S)-2-amino-3-(3-chloro-2-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,3-Cl)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-2-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "dR", + "FULL_NAME": "D-Arginine", + "IUPAC_CONDENSED": "D-Arg", + "IUPAC": "(2R)-2-amino-5-(((amino)(imino)methyl)amino)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 217.62699999999995, - "LOGP": 1.4335000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 7, + "ANALOG": "Arg", + "MOL_WT": 174.204, + "LOGP": -1.338429999999999, + "TPSA": 125.22000000000001, + "POPULARITY": 53.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(Cl)c1F))C(=O)O", - "INCHIKEY": "LSZBXQYJHCORIE-ZETCQYMHSA-N" + "SMILES": "N[C@H](CCCNC(=N)N)C(=O)O", + "INCHIKEY": "ODKSFYDXXFIFQN-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "hSec", - "FULL_NAME": "(S)-2-amino-4-hydroselenobutanoic acid", - "IUPAC_CONDENSED": "hSec", - "IUPAC": "(2S)-2-amino-4-selanylbutanoic acid", + "PQ_SYMBOL": "dS", + "FULL_NAME": "D-Serine", + "IUPAC_CONDENSED": "D-Ser", + "IUPAC": "(2R)-2-amino-3-hydroxypropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 182.081, - "LOGP": -0.8925000000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 5.9, + "ANALOG": "Ser", + "MOL_WT": 105.09299999999999, + "LOGP": -1.6093999999999997, + "TPSA": 83.55, + "POPULARITY": 53.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC[SeH])C(=O)O", - "INCHIKEY": "RCWCGLALNCIQNM-VKHMYHEASA-N" + "SMILES": "N[C@H](CO)C(=O)O", + "INCHIKEY": "MTCFGRXMJLQNBG-UWTATZPHSA-N" }, { - "PQ_SYMBOL": "Phe_2Ph", - "FULL_NAME": "(S)-3-([1,1'-biphenyl]-2-yl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Phe(2-Ph)", - "IUPAC": "(2S)-2-amino-3-(2-phenylphenyl)propanoic acid", + "PQ_SYMBOL": "dT", + "FULL_NAME": "D-Threonine, (2R,3S)-Threonine", + "IUPAC_CONDENSED": "D-Thr", + "IUPAC": "(2R,3S)-2-amino-3-hydroxybutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 241.29, - "LOGP": 2.308, - "TPSA": 63.32000000000001, - "POPULARITY": 4.4, + "ANALOG": "Thr", + "MOL_WT": 119.11999999999999, + "LOGP": -1.2209, + "TPSA": 83.55, + "POPULARITY": 47.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1c2(ccccc2)))C(=O)O", - "INCHIKEY": "DBMVJVZQGTXWTP-AWEZNQCLSA-N" + "SMILES": "N[C@H]([C@@H](O)C)C(=O)O", + "INCHIKEY": "AYFVYJQAPQTCCC-STHAYSLISA-N" }, { - "PQ_SYMBOL": "Phe_3Cl_4F_5CF3", - "FULL_NAME": "(S)-2-amino-3-(3-chloro-4-fluoro-5-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Cl,4-F,5-CF3)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-4-fluoro-5-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "dV", + "FULL_NAME": "D-Valine", + "IUPAC_CONDENSED": "D-Val", + "IUPAC": "(2R)-2-amino-3-methylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 285.62399999999997, - "LOGP": 2.4523, + "ANALOG": "Val", + "MOL_WT": 117.14799999999998, + "LOGP": 0.05429999999999996, "TPSA": 63.32000000000001, - "POPULARITY": 2.4, + "POPULARITY": 57.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)c(F)c(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "CANIYZBQTQSMEZ-ZETCQYMHSA-N" + "SMILES": "N[C@H](C(C)C)C(=O)O", + "INCHIKEY": "KZSNJWFQEVHDMF-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_5Cl", - "FULL_NAME": "(S)-2-amino-3-(5-chloro-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,5-Cl)", - "IUPAC": "(2S)-2-amino-3-(5-chloro-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "dW", + "FULL_NAME": "D-Tryptophan", + "IUPAC_CONDENSED": "D-Trp", + "IUPAC": "(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.664, - "LOGP": 1.6028200000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 4.3, + "ANALOG": "Trp", + "MOL_WT": 204.22899999999998, + "LOGP": 1.1223000000000003, + "TPSA": 79.11, + "POPULARITY": 55.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)ccc1C))C(=O)O", - "INCHIKEY": "XOJPGEIIQISZFF-VIFPVBQESA-N" + "SMILES": "N[C@H](Cc1(c[nH]c2(ccccc12)))C(=O)O", + "INCHIKEY": "QIVBCDIJIAJPQS-SECBINFHSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_3CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-2-chlorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,3-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-chlorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "dY", + "FULL_NAME": "D-Tyrosine", + "IUPAC_CONDENSED": "D-Tyr", + "IUPAC": "(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 243.64599999999996, - "LOGP": 0.9926000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 2.3, + "ANALOG": "Tyr", + "MOL_WT": 181.19099999999997, + "LOGP": 0.3466, + "TPSA": 83.55, + "POPULARITY": 53.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C(=O)O)c1Cl))C(=O)O", - "INCHIKEY": "FBIOTNFXAOJDES-ZETCQYMHSA-N" + "SMILES": "N[C@H](Cc1(ccc(O)cc1))C(=O)O", + "INCHIKEY": "OUYCCCASQSFEME-MRVPVSSYSA-N" }, { - "PQ_SYMBOL": "aMeDab", - "FULL_NAME": "(S)-2,4-diamino-2-methylbutanoic acid", - "IUPAC_CONDENSED": "aMeDab", - "IUPAC": "(2S)-2,4-diamino-2-methylbutanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "deamino-Ala_OH", + "FULL_NAME": "(2S)-2-hydroxypropanoic acid", + "IUPAC_CONDENSED": "deamino-Ala(OH)", + "IUPAC": "(2S)-2-hydroxypropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 132.163, - "LOGP": -0.8628, - "TPSA": 89.34, - "POPULARITY": 9.4, - "PROTECTED": "TRUE", - "SMILES": 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"SCCC(=O)O", + "INCHIKEY": "DKIDEFUBRARXTE-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "deamino-D-Ala_OH", + "FULL_NAME": "(2R)-2-hydroxypropanoic acid", + "IUPAC_CONDENSED": "deamino-D-Ala(OH)", + "IUPAC": "(2R)-2-hydroxypropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 90.07799999999999, + "LOGP": -0.5482, + "TPSA": 57.53, + "POPULARITY": 15.0, + "PROTECTED": "FALSE", + "SMILES": "O[C@H](C)C(=O)O", + "INCHIKEY": "JVTAAEKCZFNVCJ-UWTATZPHSA-N" + }, + { + "PQ_SYMBOL": "deamino-D-Phe_OH", + "FULL_NAME": "(2R)-2-hydroxy-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "deamino-D-Phe(OH)", + "IUPAC": "(2R)-2-hydroxy-3-phenylpropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 166.17599999999996, + "LOGP": 0.6745999999999999, + "TPSA": 57.53, + "POPULARITY": 12.5, + "PROTECTED": "FALSE", + "SMILES": "c1ccc(cc1)C[C@@H](O)C(=O)O", + "INCHIKEY": "VOXXWSYKYCBWHO-MRVPVSSYSA-N" + }, + { + "PQ_SYMBOL": "deamino-D-Val_OH", + "FULL_NAME": "DEAMINOHYDROXYVALINE", + "IUPAC_CONDENSED": "deamino-D-Val(OH)", + "IUPAC": "(2R)-2-hydroxy-3-methylbutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 118.13199999999998, + "LOGP": 0.08789999999999998, + "TPSA": 57.53, + "POPULARITY": 22.7, + "PROTECTED": "FALSE", + "SMILES": "CC(C)[C@@H](O)C(=O)O", + "INCHIKEY": "NGEWQZIDQIYUNV-SCSAIBSYSA-N" + }, + { + "PQ_SYMBOL": "deamino-Dip", + "FULL_NAME": "3,3-diphenylpropanoic acid", + "IUPAC_CONDENSED": "deamino-Dip", + "IUPAC": "3,3-diphenylpropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 226.27499999999995, + "LOGP": 3.2932000000000015, + "TPSA": 37.3, + "POPULARITY": 10.3, + "PROTECTED": "FALSE", + "SMILES": "c2ccc(cc2)C(c1(ccccc1))CC(=O)O", + "INCHIKEY": "BZQGAPWJKAYCHR-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "deamino-Gly_CN", + "FULL_NAME": "2-cyanoacetic acid", + "IUPAC_CONDENSED": "deamino-Gly(CN)", + "IUPAC": "2-cyanoacetic acid", + "TYPE": 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"C1CC(CC1)CC(=O)O", + "INCHIKEY": "YVHAIVPPUIZFBA-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "deamino-Gly_tBu", + "FULL_NAME": "3,3-dimethylbutanoic acid", + "IUPAC_CONDENSED": "deamino-Gly(tBu)", + "IUPAC": "3,3-dimethylbutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 116.15999999999998, + "LOGP": 1.5072, + "TPSA": 37.3, + "POPULARITY": 15.0, + "PROTECTED": "FALSE", + "SMILES": "CC(C)(C)CC(=O)O", + "INCHIKEY": "MLMQPDHYNJCQAO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2iPr", - "FULL_NAME": "(S)-2-amino-3-(2-isopropylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-iPr)", - "IUPAC": "(2S)-2-amino-3-(2-(propan-2-yl)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 207.27299999999997, - "LOGP": 1.7644000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 4.8, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C(C)C))C(=O)O", - "INCHIKEY": "VHNJMPJZDTZETC-NSHDSACASA-N" + "PQ_SYMBOL": "deamino-Gly_thien2yl", + "FULL_NAME": "2-(thiophen-2-yl)acetic acid", + "IUPAC_CONDENSED": "deamino-Gly(thien-2-yl)", + "IUPAC": "2-(thiophen-2-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 142.17899999999997, + "LOGP": 1.3752, + "TPSA": 37.3, + "POPULARITY": 10.3, + "PROTECTED": "FALSE", + "SMILES": "c1sc(cc1)CC(=O)O", + "INCHIKEY": "SMJRBWINMFUUDS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "biotinyl-Phe", - "FULL_NAME": "(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl)-L-phenylalanine", - "IUPAC_CONDENSED": "biotinyl-Phe", - "IUPAC": "(2S)-2-(4-((1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)-3-phenylpropanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 391.49300000000017, - "LOGP": 1.5242999999999995, - "TPSA": 107.53000000000002, - "POPULARITY": 2.9, - "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CCCC[C@@H]1(SC[C@@H]2(NC(=O)N[C@H]12)))[C@@H](Cc3(ccccc3))C(=O)O", - "INCHIKEY": "MCMKASCMNHIQTP-JKQORVJESA-N" + "PQ_SYMBOL": "deamino-Leu", + "FULL_NAME": "Deamino-Leucine", + "IUPAC_CONDENSED": "deamino-Leu", + "IUPAC": "4-methylpentanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 116.15999999999998, + "LOGP": 1.5072, + "TPSA": 37.3, + "POPULARITY": 14.6, + "PROTECTED": "FALSE", + "SMILES": "CC(C)CCC(=O)O", + "INCHIKEY": "FGKJLKRYENPLQH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid2yl_6OMe", - "FULL_NAME": "(S)-2-amino-3-(6-methoxypyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-2-yl(6-OMe))", - "IUPAC": "(2S)-2-amino-3-(6-methoxypyridin-2-yl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 196.20599999999996, - "LOGP": 0.044599999999999695, - "TPSA": 85.44000000000001, - "POPULARITY": 2.9, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OC)n1))C(=O)O", - "INCHIKEY": "PMLQHGHTTVPZNG-ZETCQYMHSA-N" + "PQ_SYMBOL": "deamino-Leu_OH", + "FULL_NAME": "(2S)-2-hydroxy-4-methylpentanoic acid", + "IUPAC_CONDENSED": "deamino-Leu(OH)", + "IUPAC": "(2S)-2-hydroxy-4-methylpentanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 132.159, + "LOGP": 0.478, + "TPSA": 57.53, + "POPULARITY": 11.0, + "PROTECTED": "FALSE", + "SMILES": "CC(C)C[C@H](O)C(=O)O", + "INCHIKEY": "LVRFTAZAXQPQHI-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_26diMe_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4-amino-2,6-dimethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,6-diMe,4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-amino-2,6-dimethylphenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.261, - "LOGP": 0.8400400000000003, - "TPSA": 89.34, - "POPULARITY": 2.8, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)cc(N)cc1C))C(=O)O", - "INCHIKEY": "TWGNFJVGFVYEFS-JTQLQIEISA-N" + "PQ_SYMBOL": "deamino-Ncy", + "FULL_NAME": "2-sulfanylacetic acid", + "IUPAC_CONDENSED": "deamino-Ncy", + "IUPAC": "2-sulfanylacetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 92.11899999999999, + "LOGP": 0.0007999999999999674, + "TPSA": 37.3, + "POPULARITY": 12.9, + "PROTECTED": "FALSE", + "SMILES": "SCC(=O)O", + "INCHIKEY": "CWERGRDVMFNCDR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Asn_BuNH2", - "FULL_NAME": "N4-(4-aminobutyl)-L-asparagine", - "IUPAC_CONDENSED": "Asn(BuNH2)", - "IUPAC": "(2S)-2-amino-3-((4-aminobutyl)carbamoyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 203.24199999999996, - "LOGP": -1.3564999999999987, - "TPSA": 118.44000000000001, - "POPULARITY": 6.1, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)NCCCCN)C(=O)O", - "INCHIKEY": "NZEJQLKTKVCSRQ-LURJTMIESA-N" + "PQ_SYMBOL": "deamino-Nva_OH", + "FULL_NAME": "2-Hydroxypentanoic acid", + "IUPAC_CONDENSED": "deamino-Nva(OH)", + "IUPAC": "(2S)-2-hydroxypentanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 118.13199999999998, + "LOGP": 0.23199999999999998, + "TPSA": 57.53, + "POPULARITY": 14.6, + "PROTECTED": "FALSE", + "SMILES": "CCC[C@H](O)C(=O)O", + "INCHIKEY": "JRHWHSJDIILJAT-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Glu_PEG3biotinyl", - "FULL_NAME": "(S)-2-amino-5,21-dioxo-25-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-10,13,16-trioxa-6,20-diazapentacosanoic acid", - "IUPAC_CONDENSED": "Glu(PEG3-biotinyl)", - "IUPAC": "(2S)-2-amino-4-((3-((2-((2-((3-(4-((1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]octan-2-yl)butylcarbonylamino)propyl)oxy)ethyl)oxy)ethyl)oxy)propyl)carbamoyl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 575.7290000000004, - "LOGP": -0.033299999999993224, - "TPSA": 190.34, - "POPULARITY": 2.6, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1(SC[C@@H]2(NC(=O)N[C@H]12)))C(=O)O", - "INCHIKEY": "JVUXMWQRVFNDMC-MXBUBSDBSA-N" + "PQ_SYMBOL": "deamino-Phe_OH", + "FULL_NAME": "ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID", + "IUPAC_CONDENSED": "deamino-Phe(OH)", + "IUPAC": "(2S)-2-hydroxy-3-phenylpropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 166.17599999999996, + "LOGP": 0.6745999999999999, + "TPSA": 57.53, + "POPULARITY": 18.7, + "PROTECTED": "FALSE", + "SMILES": "c1ccc(cc1)C[C@H](O)C(=O)O", + "INCHIKEY": "VOXXWSYKYCBWHO-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_2NO2_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-nitrobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-NO2,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-nitrobenzene-1-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 254.19799999999995, - "LOGP": 0.24739999999999973, - "TPSA": 143.76, - "POPULARITY": 2.7, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1[N+](=O)[O-])C(=O)O))C(=O)O", - "INCHIKEY": "TUHDGYXTIWOGES-ZETCQYMHSA-N" + "PQ_SYMBOL": "deamino-Phg_35diMe", + "FULL_NAME": "2-(3,5-dimethylphenyl)acetic acid", + "IUPAC_CONDENSED": "deamino-Phg(3,5-diMe)", + "IUPAC": "2-(3,5-dimethylphenyl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 164.20399999999998, + "LOGP": 1.93054, + "TPSA": 37.3, + "POPULARITY": 8.7, + "PROTECTED": "FALSE", + "SMILES": "c1c(C)cc(cc1C)CC(=O)O", + "INCHIKEY": "HDNBKTWQBJJYPD-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Nva_pyrid3yl", - "FULL_NAME": "(R)-2-amino-5-(pyridin-3-yl)pentanoic acid", - "IUPAC_CONDENSED": "D-Nva(pyrid-3-yl)", - "IUPAC": "(2R)-2-amino-5-(pyridin-3-yl)pentanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "deamino-Phg_4Cl", + "FULL_NAME": "2-(4-chlorophenyl)acetic acid", + "IUPAC_CONDENSED": "deamino-Phg(4-Cl)", + "IUPAC": "2-(4-chlorophenyl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 194.23399999999998, - "LOGP": 0.8162, - "TPSA": 76.21, - "POPULARITY": 4.9, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCc1(cccnc1))C(=O)O", - "INCHIKEY": "SLPIROZVMARVRX-SECBINFHSA-N" + "MOL_WT": 170.59499999999997, + "LOGP": 1.9670999999999996, + "TPSA": 37.3, + "POPULARITY": 10.4, + "PROTECTED": "FALSE", + "SMILES": "Clc1ccc(cc1)CC(=O)O", + "INCHIKEY": "CDPKJZJVTHSESZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Nva_pyrid3yl", - "FULL_NAME": "(S)-2-amino-5-(pyridin-3-yl)pentanoic acid", - "IUPAC_CONDENSED": "Nva(pyrid-3-yl)", - "IUPAC": "(2S)-2-amino-5-(pyridin-3-yl)pentanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "deamino-Phg_4OMe", + "FULL_NAME": "2-(4-methoxyphenyl)acetic acid", + "IUPAC_CONDENSED": "deamino-Phg(4-OMe)", + "IUPAC": "2-(4-methoxyphenyl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 194.23399999999998, - "LOGP": 0.8162, - "TPSA": 76.21, - "POPULARITY": 5.3, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCc1(cccnc1))C(=O)O", - "INCHIKEY": "SLPIROZVMARVRX-VIFPVBQESA-N" + "MOL_WT": 166.176, + "LOGP": 1.3223, + "TPSA": 46.53, + "POPULARITY": 12.2, + "PROTECTED": "FALSE", + "SMILES": "COc1ccc(cc1)CC(=O)O", + "INCHIKEY": "NRPFNQUDKRYCNX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Asp_pyrrol1yl", - "FULL_NAME": "(S)-2-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid", - "IUPAC_CONDENSED": "Asp(pyrrol-1-yl)", - "IUPAC": "(2S)-2-amino-4-oxo-4-(pyrrolidin-1-yl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "deamino-Val_OH", + "FULL_NAME": "(2S)-2-hydroxy-3-methylbutanoic acid", + "IUPAC_CONDENSED": "deamino-Val(OH)", + "IUPAC": "(2S)-2-hydroxy-3-methylbutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 186.21099999999998, - "LOGP": -0.5892000000000004, - "TPSA": 83.63000000000001, - "POPULARITY": 6.3, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)N1(CCCC1))C(=O)O", - "INCHIKEY": "DAGPZPSRHYOWMZ-LURJTMIESA-N" + "MOL_WT": 118.13199999999998, + "LOGP": 0.08789999999999998, + "TPSA": 57.53, + "POPULARITY": 12.2, + "PROTECTED": "FALSE", + "SMILES": "CC(C)[C@H](O)C(=O)O", + "INCHIKEY": "NGEWQZIDQIYUNV-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "D-Nle_SH", - "FULL_NAME": "(R)-2-amino-6-mercaptohexanoic acid", - "IUPAC_CONDENSED": "D-Nle(SH)", - "IUPAC": "(2R)-2-amino-6-sulfanylhexanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "deamino-hPhe", + "FULL_NAME": "4-phenylbutanoic acid", + "IUPAC_CONDENSED": "deamino-hPhe", + "IUPAC": "4-phenylbutanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 163.24200000000002, - "LOGP": 0.49839999999999995, - "TPSA": 63.32000000000001, - "POPULARITY": 6.9, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCCS)C(=O)O", - "INCHIKEY": "HBMWPJLCTYKAGL-RXMQYKEDSA-N" + "MOL_WT": 164.20399999999998, + "LOGP": 2.0939, + "TPSA": 37.3, + "POPULARITY": 14.5, + "PROTECTED": "FALSE", + "SMILES": "c1ccc(cc1)CCCC(=O)O", + "INCHIKEY": "OBKXEAXTFZPCHS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_2Cl_6NH2", - "FULL_NAME": "(S)-2-amino-3-(6-amino-2-chloropyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-Cl,6-NH2)", - "IUPAC": "(2S)-2-amino-3-(6-amino-2-chloropyridin-3-yl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.64, - "LOGP": 0.2716000000000001, - "TPSA": 102.23, - "POPULARITY": 2.2, + "PQ_SYMBOL": "decahydroisoquinoline-3-CO2H", + "FULL_NAME": "(3S,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid", + "IUPAC_CONDENSED": "decahydroisoquinoline-3-CO2H", + "IUPAC": "(1S,4S,6S)-3-azabicyclo[4.4.0]decane-4-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 183.251, + "LOGP": 1.2392999999999998, + "TPSA": 49.33, + "POPULARITY": 10.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)nc1Cl))C(=O)O", - "INCHIKEY": "CQRBJGYRMCJJHF-YFKPBYRVSA-N" + "SMILES": "N2[C@@H](C[C@@H]1(CCCC[C@@H]1C2))C(=O)O", + "INCHIKEY": "NSENYWQRQUNUGD-YIZRAAEISA-N" }, { - "PQ_SYMBOL": "D-aMeNle_EtN3", - "FULL_NAME": "(R)-2-amino-8-azido-2-methyloctanoic acid", - "IUPAC_CONDENSED": "D-aMeNle(EtN3)", - "IUPAC": "(2R)-2-amino-8-azido-2-methyloctanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", + "PQ_SYMBOL": "dimethylcatechol-Cys-gemdiol", + "FULL_NAME": "3,4-dimethylcatechol cysteine", + "IUPAC_CONDENSED": "dimethylcatechol-Cys-gemdiol", + "IUPAC": "6-(((2R)-2-amino-3,3-dihydroxypropyl)sulfanyl)-3,4-dimethylbenzene-1,2-diol", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 214.269, - "LOGP": 2.0492, - "TPSA": 112.08, + "MOL_WT": 259.327, + "LOGP": 0.44474, + "TPSA": 106.94000000000001, "POPULARITY": 3.2, - "PROTECTED": "TRUE", - "SMILES": "N[C@](C)(CCCCCCN=[N+]=[N-])C(=O)O", - "INCHIKEY": "DVEQXGJGDKTTJF-SECBINFHSA-N" + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(O)O)CSc1cc(C)c(c(O)c1O)C", + "INCHIKEY": "XKYPIZZJDXSTGC-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl_1Me_5NH2", - "FULL_NAME": "(S)-2-amino-3-(5-amino-1-methyl-1H-pyrazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-Me,5-NH2))", - "IUPAC": "(2S)-2-amino-3-(5-amino-1-methyl-1H-pyrazol-4-yl)propanoic acid", + "PQ_SYMBOL": "gGlu", + "FULL_NAME": "Gamma-L-Glutamic acid", + "IUPAC_CONDENSED": "gGlu", + "IUPAC": "(2S)-2-aminopentanedioic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 184.19899999999998, - "LOGP": -1.043299999999999, - "TPSA": 107.16000000000001, - "POPULARITY": 6.2, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnn(C)c1N))C(=O)O", - "INCHIKEY": "LAHFHLKXFRIOGZ-YFKPBYRVSA-N" + "CLASS": "gamma", + "ANALOG": "Glu", + "MOL_WT": 147.13, + "LOGP": -0.7369000000000001, + "TPSA": 100.62000000000002, + "POPULARITY": 28.9, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)O)CCC(=O)O", + "INCHIKEY": "WHUUTDBJXJRKMK-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Ala_Ph_34diCH2NHMe", - "FULL_NAME": "(S)-2-amino-3-(isoindolin-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(Ph(3,4-diCH2NHMe))", - "IUPAC": "(2S)-2-amino-3-(8-azabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "PQ_SYMBOL": "ghGlu", + "FULL_NAME": "L-4-Aminoheptanedioic acid", + "IUPAC_CONDENSED": "ghGlu", + "IUPAC": "4-aminoheptanedioic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 206.24499999999998, - "LOGP": 0.24419999999999975, - "TPSA": 75.35, - "POPULARITY": 3, + "CLASS": "gamma", + "ANALOG": "Glu", + "MOL_WT": 175.18399999999997, + "LOGP": 0.04329999999999962, + "TPSA": 100.62000000000002, + "POPULARITY": 8.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(CNCc1c2)))C(=O)O", - "INCHIKEY": "OXHRSLMZUZPZFR-JTQLQIEISA-N" + "SMILES": "NC(CCC(=O)O)CCC(=O)O", + "INCHIKEY": "DMAJAXIBHLWSQM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Trp_4Aza_5OMe", - "FULL_NAME": "(S)-2-amino-3-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Trp(4-Aza,5-OMe)", - "IUPAC": "(2S)-2-amino-3-(3-methoxy-2,7-diazabicyclo[4.3.0]nona-1,3,5,8-tetraen-9-yl)propanoic acid", + "PQ_SYMBOL": "hArg", + "FULL_NAME": "Homo-L-Arginine", + "IUPAC_CONDENSED": "hArg", + "IUPAC": "(2S)-2-amino-6-(((amino)(imino)methyl)amino)hexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 235.24299999999997, - "LOGP": 0.5259000000000003, - "TPSA": 101.23, - "POPULARITY": 2.3, + "ANALOG": "Arg", + "MOL_WT": 188.231, + "LOGP": -0.9483299999999986, + "TPSA": 125.22000000000001, + "POPULARITY": 36.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c[nH]c1(ccc(OC)nc12)))C(=O)O", - "INCHIKEY": "VUEWDUUANSVCOW-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCCNC(=N)N)C(=O)O", + "INCHIKEY": "QUOGESRFPZDMMT-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_3F_4MeOH", - "FULL_NAME": "(S)-2-amino-3-(3-fluoro-4-(hydroxymethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-F,4-MeOH)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-(hydroxymethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hArg_Et", + "FULL_NAME": "(2S)-2-amino-6-[[amino(ethylamino)methylidene]amino]hexanoic acid", + "IUPAC_CONDENSED": "hArg(Et)", + "IUPAC": "(2S)-2-amino-6-[[amino(ethylamino)methylidene]amino]hexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.20799999999997, - "LOGP": 0.27239999999999975, - "TPSA": 83.55, - "POPULARITY": 2.8, + "ANALOG": "Arg", + "MOL_WT": 216.285, + "LOGP": -0.5071999999999985, + "TPSA": 113.73, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(CO)c(F)c1))C(=O)O", - "INCHIKEY": "AWXWQDZKYLHZKQ-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCCCN/C(/N)=N/CC)C(=O)O", + "INCHIKEY": "HIGNBDUZVLUIPS-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_3OCHF2_4F", - "FULL_NAME": "(S)-2-amino-3-(3-(difluoromethoxy)-4-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OCHF2,4-F)", - "IUPAC": "(2S)-2-amino-3-(3-((difluoromethyl)oxy)-4-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "hArg_Et_Et", + "FULL_NAME": "N6-(Bis(ethylamino)methylene)-L-lysine", + "IUPAC_CONDENSED": "hArg(Et,Et)", + "IUPAC": "(2S)-2-amino-6-(((ethylamino)(ethylimino)methyl)amino)hexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 249.18799999999996, - "LOGP": 1.3815000000000002, - "TPSA": 72.55, - "POPULARITY": 2.6, + "ANALOG": "Arg", + "MOL_WT": 244.339, + "LOGP": 0.143600000000001, + "TPSA": 99.74, + "POPULARITY": 12.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)c(OC(F)F)c1))C(=O)O", - "INCHIKEY": "RDPVMHDQTGWICK-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCCNC(=NCC)NCC)C(=O)O", + "INCHIKEY": "PWLYCRQCVMQUBU-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-methoxybenzoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-methoxybenzene-1-carboxylic acid", + "PQ_SYMBOL": "hArg_Me", + "FULL_NAME": "(2S)-2-amino-6-[(N'-methylcarbamimidoyl)amino]hexanoic acid", + "IUPAC_CONDENSED": "hArg(Me)", + "IUPAC": "(2S)-2-amino-6-(((imino)(methylamino)methyl)amino)hexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 239.22699999999995, - "LOGP": 0.3478, - "TPSA": 109.85000000000001, - "POPULARITY": 2.5, + "ANALOG": "Arg", + "MOL_WT": 202.258, + "LOGP": -0.6876299999999986, + "TPSA": 111.23, + "POPULARITY": 8.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1OC)C(=O)O))C(=O)O", - "INCHIKEY": "CZIBHXBFGQRHCH-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCCCNC(=N)NC)C(=O)O", + "INCHIKEY": "BISBENXUJVLWNC-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_3Cl", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-6-chlorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,3-Cl)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-6-chlorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "hArg_OH", + "FULL_NAME": "(2S)-2-amino-6-[[amino-(hydroxyamino)methylidene]amino]hexanoic acid", + "IUPAC_CONDENSED": "hArg(OH)", + "IUPAC": "(2S)-2-amino-6-[[amino-(hydroxyamino)methylidene]amino]hexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 243.64599999999996, - "LOGP": 0.9926000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 2.4, + "ANALOG": "Arg", + "MOL_WT": 204.23000000000002, + "LOGP": -1.1378999999999984, + "TPSA": 133.95999999999998, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(Cl)c1C(=O)O))C(=O)O", - "INCHIKEY": "DOKOVFFDBTVHSV-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCCCN/C(/N)=N/O)C(=O)O", + "INCHIKEY": "ZRHZMTIGDNNBIE-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_5CN", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-5-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,5-CN)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-5-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hCit", + "FULL_NAME": "L-Homocitrulline", + "IUPAC_CONDENSED": "hCit", + "IUPAC": "(2S)-2-amino-6-(carbamoylamino)hexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 224.647, - "LOGP": 1.1660800000000002, - "TPSA": 87.11, - "POPULARITY": 2.6, + "ANALOG": "Arg", + "MOL_WT": 189.215, + "LOGP": -0.7630999999999994, + "TPSA": 118.44000000000001, + "POPULARITY": 16.8, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCNC(=O)N)C(=O)O", + "INCHIKEY": "XIGSAGMEBXLVJJ-YFKPBYRVSA-N" + }, + { + "PQ_SYMBOL": "hCit_OH", + "FULL_NAME": "hCit(OH)", + "IUPAC_CONDENSED": "hCit(OH)", + "IUPAC": "(2S)-2-amino-6-(hydroxycarbamoylamino)hexanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Arg", + "MOL_WT": 205.21400000000003, + "LOGP": -0.7429999999999992, + "TPSA": 124.67999999999999, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C#N)ccc1Cl))C(=O)O", - "INCHIKEY": "DWZZPBAJXJKAHC-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCCCNC(=O)NO)C(=O)O", + "INCHIKEY": "OYYSQMULPYLJNM-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "D-hGln", - "FULL_NAME": "(R)-2,6-diamino-6-oxohexanoic acid", - "IUPAC_CONDENSED": "D-hGln", - "IUPAC": "(2R)-2-amino-5-carbamoylpentanoic acid", + "PQ_SYMBOL": "hGln", + "FULL_NAME": "Homo-L-Glutamine", + "IUPAC_CONDENSED": "hGln", + "IUPAC": "(2S)-2-amino-5-carbamoylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Lys", "MOL_WT": 160.173, "LOGP": -0.9460999999999993, "TPSA": 106.41000000000001, - "POPULARITY": 6.6, + "POPULARITY": 10.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCCC(=O)N)C(=O)O", - "INCHIKEY": "YZJSUQQZGCHHNQ-SCSAIBSYSA-N" + "SMILES": "N[C@@H](CCCC(=O)N)C(=O)O", + "INCHIKEY": "YZJSUQQZGCHHNQ-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "2Pal_6NH2", - "FULL_NAME": "(S)-2-amino-3-(6-aminopyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "2Pal(6-NH2)", - "IUPAC": "(2S)-2-amino-3-(6-aminopyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "hHis", + "FULL_NAME": "L-Homohistidine", + "IUPAC_CONDENSED": "hHis", + "IUPAC": "(2S)-2-amino-4-(1H-imidazol-5-yl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 181.19499999999996, - "LOGP": -0.3818000000000002, - "TPSA": 102.23, - "POPULARITY": 3.9, + "ANALOG": "His", + "MOL_WT": 169.184, + "LOGP": -0.24580000000000074, + "TPSA": 92.0, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(N)n1))C(=O)O", - "INCHIKEY": "XKSKSDXAPQRGAB-LURJTMIESA-N" + "SMILES": "N[C@@H](CCc1(cnc[nH]1))C(=O)O", + "INCHIKEY": "MSECZMWQBBVGEN-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_3F_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-2-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(3-F,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "hLeu", + "FULL_NAME": "Homo-L-Leucine", + "IUPAC_CONDENSED": "hLeu", + "IUPAC": "(2S)-2-amino-5-methylhexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.19099999999997, - "LOGP": 0.47829999999999984, - "TPSA": 100.62000000000002, - "POPULARITY": 2.8, + "ANALOG": "Leu", + "MOL_WT": 145.202, + "LOGP": 0.8344999999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 35.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(F)c1))C(=O)O", - "INCHIKEY": "GLJLKFKHXNHONO-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCC(C)C)C(=O)O", + "INCHIKEY": "FMUMEWVNYMUECA-LURJTMIESA-N" }, { - "PQ_SYMBOL": "4Pal_2Cl_3Me", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-3-methylpyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-Cl,3-Me)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-3-methylpyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "hLeu_45dehydro", + "FULL_NAME": "(S)-2-amino-5-methylhex-4-enoic acid", + "IUPAC_CONDENSED": "hLeu(4,5-dehydro)", + "IUPAC": "(2S)-2-amino-5-methylhex-4-enoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 214.652, - "LOGP": 0.9978199999999999, - "TPSA": 76.21, - "POPULARITY": 2.4, + "ANALOG": "Leu", + "MOL_WT": 143.186, + "LOGP": 0.7545999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccnc(Cl)c1C))C(=O)O", - "INCHIKEY": "DRXSZTCTPNWCPQ-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CC=C(C)C)C(=O)O", + "INCHIKEY": "XRARHOAIGIRUNR-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_3Ac_4OMe", - "FULL_NAME": "(S)-3-(3-acetyl-4-methoxyphenyl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Phe(3-Ac,4-OMe)", - "IUPAC": "(2S)-3-(3-(acetyl)-4-methoxyphenyl)-2-aminopropanoic acid", + "PQ_SYMBOL": "hLeu_Et_Et", + "FULL_NAME": "hLeu(Et,Et)", + "IUPAC_CONDENSED": "hLeu(Et,Et)", + "IUPAC": "(2S)-2-amino-5-propyloctanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 237.25499999999997, - "LOGP": 0.8521999999999998, - "TPSA": 89.62, - "POPULARITY": 3, + "ANALOG": "X", + "MOL_WT": 201.30999999999997, + "LOGP": 2.3949, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)c(c1)C(=O)C))C(=O)O", - "INCHIKEY": "BBEURLKMSYNZIM-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCC(CCC)CCC)C(=O)O", + "INCHIKEY": "OKVCRQOEYRJXSZ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_3CO2H_4NH2", - "FULL_NAME": "(S)-2-amino-5-(2-amino-2-carboxyethyl)benzoic acid", - "IUPAC_CONDENSED": "Phe(3-CO2H,4-NH2)", - "IUPAC": "2-amino-5-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", + "PQ_SYMBOL": "hLeu_Me", + "FULL_NAME": "(S)-2-amino-5,5-dimethylhexanoic acid", + "IUPAC_CONDENSED": "hLeu(Me)", + "IUPAC": "(2S)-2-amino-5,5-dimethylhexanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 224.21599999999998, - "LOGP": -0.07860000000000034, - "TPSA": 126.64, - "POPULARITY": 2.8, + "ANALOG": "Leu", + "MOL_WT": 159.22899999999998, + "LOGP": 1.2245999999999997, + "TPSA": 63.32000000000001, + "POPULARITY": 10.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)c(c1)C(=O)O))C(=O)O", - "INCHIKEY": "NZJJKIVZNAYSNE-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCC(C)(C)C)C(=O)O", + "INCHIKEY": "HMQBHFUPSBOCOE-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_45diOMe", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4,5-dimethoxybenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,4,5-diOMe)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4,5-dimethoxybenzene-1-carboxylic acid", + "PQ_SYMBOL": "hLeu_Me_Me", + "FULL_NAME": "(S)-2-Amino-5-ethyl-heptanoic acid", + "IUPAC_CONDENSED": "hLeu(Me,Me)", + "IUPAC": "(2S)-2-amino-5-ethylheptanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 269.25299999999993, - "LOGP": 0.35639999999999994, - "TPSA": 119.08, - "POPULARITY": 2.6, + "ANALOG": "X", + "MOL_WT": 173.25599999999997, + "LOGP": 1.6147, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(OC)c(OC)cc1C(=O)O))C(=O)O", - "INCHIKEY": "JUKFKRMSCOKYDO-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCC(CC)CC)C(=O)O", + "INCHIKEY": "VEWYTBONEOPOMT-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "D-Phe_2F_4OMe", - "FULL_NAME": "(R)-2-amino-3-(3-fluoro-4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "D-Phe(2-F,4-OMe)", - "IUPAC": "(2R)-2-amino-3-(3-fluoro-4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "hLys", + "FULL_NAME": "(2S)-2,7-diaminoheptanoic acid", + "IUPAC_CONDENSED": "hLys", + "IUPAC": "(2S)-2,7-diaminoheptanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 213.20799999999997, - "LOGP": 0.7887000000000002, - "TPSA": 72.55, - "POPULARITY": 3.7, + "ANALOG": "Lys", + "MOL_WT": 160.217, + "LOGP": -0.08260000000000067, + "TPSA": 89.34, + "POPULARITY": 18.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(OC)c(F)c1))C(=O)O", - "INCHIKEY": "ZESXBIYTDJAZSP-MRVPVSSYSA-N" + "SMILES": "N[C@@H](CCCCCN)C(=O)O", + "INCHIKEY": "NMDDZEVVQDPECF-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_2F_4OMe", - "FULL_NAME": "(S)-2-amino-3-(3-fluoro-4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "hLys_Ac", + "FULL_NAME": "(2S)-7-acetamido-2-aminoheptanoic acid", + "IUPAC_CONDENSED": "hLys(Ac)", + "IUPAC": "(2S)-7-acetamido-2-aminoheptanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 213.20799999999997, - "LOGP": 0.7887000000000002, - "TPSA": 72.55, - "POPULARITY": 4.2, + "ANALOG": "Lys", + "MOL_WT": 202.254, + "LOGP": 0.09479999999999994, + "TPSA": 92.42, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)c(F)c1))C(=O)O", - "INCHIKEY": "ZESXBIYTDJAZSP-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCCCCNC(=O)C)C(=O)O", + "INCHIKEY": "LRELGJPGKZDSNM-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_22carboxyethyl", - "FULL_NAME": "(S)-2-amino-3-(2-(2-carboxyethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-2-carboxyethyl)", - "IUPAC": "(2S)-2-amino-3-(2-(3-hydroxy-3-oxopropyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hLys_amidino", + "FULL_NAME": "(2S)-2-amino-7-(diaminomethylideneamino)heptanoic acid", + "IUPAC_CONDENSED": "hLys(amidino)", + "IUPAC": "(2S)-2-amino-7-(diaminomethylideneamino)heptanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 237.25499999999994, - "LOGP": 0.6582, - "TPSA": 100.62000000000002, - "POPULARITY": 4.7, + "ANALOG": "Arg", + "MOL_WT": 202.258, + "LOGP": -0.5582299999999989, + "TPSA": 125.22000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1CCC(=O)O))C(=O)O", - "INCHIKEY": "HSCGHCLQBODYBD-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCCCCNC(=N)N)C(=O)O", + "INCHIKEY": "MGYMAQNYUCNEEO-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_4NO2", - "FULL_NAME": "(S)-2-amino-3-(4'-nitro-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(4-NO2))", - "IUPAC": "(2S)-2-amino-3-(4-(4-nitrophenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hMet", + "FULL_NAME": "L-Homomethionine, 5-(methylsulfanyl)-L-Norvaline", + "IUPAC_CONDENSED": "hMet", + "IUPAC": "(2S)-2-amino-5-(methylsulfanyl)pentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 286.287, - "LOGP": 2.2161999999999997, - "TPSA": 106.46, - "POPULARITY": 3.1, + "ANALOG": "X", + "MOL_WT": 163.242, + "LOGP": 0.5415000000000001, + "TPSA": 63.32000000000001, + "POPULARITY": 12.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)[N+](=O)[O-])))C(=O)O", - "INCHIKEY": "YBTKBIVROPBGAT-AWEZNQCLSA-N" + "SMILES": "N[C@@H](CCCSC)C(=O)O", + "INCHIKEY": "SFSJZXMDTNDWIX-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Phe_3CF3_4CN", - "FULL_NAME": "(S)-2-amino-3-(4-cyano-3-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CF3,4-CN)", - "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)-3-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hNle_N3", + "FULL_NAME": "(2S)-2-amino-7-azidoheptanoic acid", + "IUPAC_CONDENSED": "hNle(N3)", + "IUPAC": "(2S)-2-amino-7-azidoheptanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 186.215, + "LOGP": 1.269, + "TPSA": 112.08, + "POPULARITY": 2.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCCCCN=[N+]=[N-])C(=O)O", + "INCHIKEY": "XLOMVFZQAXTGIA-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "hPhe", + "FULL_NAME": "Homo-L-Phenylalanine", + "IUPAC_CONDENSED": "hPhe", + "IUPAC": "(2S)-2-amino-4-phenylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 258.19899999999996, - "LOGP": 1.5314800000000002, - "TPSA": 87.11, - "POPULARITY": 2.5, + "MOL_WT": 179.21899999999997, + "LOGP": 1.0311, + "TPSA": 63.32000000000001, + "POPULARITY": 37.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)c(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "MCYVRDYXTYAIDE-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(ccccc1))C(=O)O", + "INCHIKEY": "JTTHKOPSMAVJFE-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_5F", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,5-F)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "hPhe-Me", + "FULL_NAME": "HOMOPHENYLALANINYLMETHANE", + "IUPAC_CONDENSED": "hPhe-Me", + "IUPAC": "(3S)-3-amino-5-phenylpentan-2-one", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 177.247, + "LOGP": 1.5354999999999999, + "TPSA": 43.09, + "POPULARITY": 5.7, + "PROTECTED": "FALSE", + "SMILES": "N[C@H](C(=O)C)CCc1ccccc1", + "INCHIKEY": "ZDTWNRLBYDWRII-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "hPhe-OBn", + "FULL_NAME": "Homophenylalanine benzyl ester", + "IUPAC_CONDENSED": "hPhe-OBn", + "IUPAC": "benzyl (2S)-2-amino-4-phenylbutanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 269.34399999999994, + "LOGP": 2.6899000000000006, + "TPSA": 52.32000000000001, + "POPULARITY": 7.3, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCc2(ccccc2))C(=O)OCc1ccccc1", + "INCHIKEY": "VYEIIPLQOBKTAZ-INIZCTEOSA-N" + }, + { + "PQ_SYMBOL": "hPhe-OEt", + "FULL_NAME": "ethyl (2S)-2-amino-4-phenylbutanoate", + "IUPAC_CONDENSED": "hPhe-OEt", + "IUPAC": "ethyl (2S)-2-amino-4-phenylbutanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 207.27300000000002, + "LOGP": 1.5095999999999996, + "TPSA": 52.32000000000001, + "POPULARITY": 12.2, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OCC)CCc1ccccc1", + "INCHIKEY": "WFLQXECQLHZKMV-NSHDSACASA-N" + }, + { + "PQ_SYMBOL": "hPhe-OMe", + "FULL_NAME": "Homophenylalanine methyl ester", + "IUPAC_CONDENSED": "hPhe-OMe", + "IUPAC": "methyl (2S)-2-amino-4-phenylbutanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 193.24600000000004, + "LOGP": 1.1194999999999997, + "TPSA": 52.32000000000001, + "POPULARITY": 12.7, + "PROTECTED": "TRUE", + "SMILES": "N[C@H](C(=O)OC)CCc1ccccc1", + "INCHIKEY": "YEPNFOMBMXWUOG-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "hPhe_23diF", + "FULL_NAME": "2,3-Difluoro-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(2,3-diF)", + "IUPAC": "(2S)-2-amino-4-(2,3-difluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 227.19099999999997, - "LOGP": 0.47829999999999984, - "TPSA": 100.62000000000002, - "POPULARITY": 2.6, + "MOL_WT": 215.19899999999996, + "LOGP": 1.3093, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)ccc1C(=O)O))C(=O)O", - "INCHIKEY": "XHSZIVULIWXVQU-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(cccc(F)c1F))C(=O)O", + "INCHIKEY": "AFVGCJVDUOPQPA-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_3NH2_4CO2H", - "FULL_NAME": "(S)-2-amino-4-(2-amino-2-carboxyethyl)benzoic acid", - "IUPAC_CONDENSED": "Phe(3-NH2,4-CO2H)", - "IUPAC": "2-amino-4-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", + "PQ_SYMBOL": "hPhe_24diCl", + "FULL_NAME": "(S)-2-amino-4-(2,4-dichlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(2,4-diCl)", + "IUPAC": "(2S)-2-amino-4-(2,4-dichlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 224.21599999999998, - "LOGP": -0.07860000000000023, - "TPSA": 126.64, - "POPULARITY": 2.6, + "MOL_WT": 248.10899999999998, + "LOGP": 2.3379, + "TPSA": 63.32000000000001, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(N)c1))C(=O)O", - "INCHIKEY": "GPLZYEHAUFXZSL-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccc(Cl)cc1Cl))C(=O)O", + "INCHIKEY": "VSJIELYJPAYOJA-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_3Cl", - "FULL_NAME": "(S)-2-amino-3-(3-chloro-2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,3-Cl)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_24diF", + "FULL_NAME": "2,4-Difluoro-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(2,4-diF)", + "IUPAC": "(2S)-2-amino-4-(2,4-difluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 229.66299999999995, - "LOGP": 1.3030000000000002, - "TPSA": 72.55, - "POPULARITY": 2.9, + "ANALOG": "Phe", + "MOL_WT": 215.19899999999998, + "LOGP": 1.3093, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(Cl)c1OC))C(=O)O", - "INCHIKEY": "CTGFLAJTRCVESO-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccc(F)cc1F))C(=O)O", + "INCHIKEY": "RXTYJIYAYABQKD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "3Pal_4Me_6Cl", - "FULL_NAME": "(S)-2-amino-3-(6-chloro-4-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(4-Me,6-Cl)", - "IUPAC": "(2S)-2-amino-3-(6-chloro-4-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_24diF_3Cl", + "FULL_NAME": "2,4-Difluoro-3-chloro-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(2,4-diF,3-Cl)", + "IUPAC": "(2S)-2-amino-4-(3-chloro-2,4-difluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 214.652, - "LOGP": 0.9978200000000002, - "TPSA": 76.21, - "POPULARITY": 2.5, + "MOL_WT": 249.64399999999998, + "LOGP": 1.9627, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(Cl)cc1C))C(=O)O", - "INCHIKEY": "KJEOBTTUTHGNBY-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCc1(ccc(F)c(Cl)c1F))C(=O)O", + "INCHIKEY": "DDKDUTXIYQOJFP-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "D-hPhe_35diF_4CF3", - "FULL_NAME": "(R)-2-amino-4-(3,5-difluoro-4-(trifluoromethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(3,5-diF,4-CF3)", - "IUPAC": "(2R)-2-amino-4-(3,5-difluoro-4-(trifluoromethyl)phenyl)butanoic acid", + "PQ_SYMBOL": "hPhe_25diCl", + "FULL_NAME": "(S)-2-Amino-4-(2,5-dichloro-phenyl)-butyric acid", + "IUPAC_CONDENSED": "hPhe(2,5-diCl)", + "IUPAC": "(2S)-2-amino-4-(2,5-dichlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 283.19599999999997, - "LOGP": 2.3281, + "MOL_WT": 248.10899999999998, + "LOGP": 2.3379, "TPSA": 63.32000000000001, - "POPULARITY": 3.2, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cc(F)c(c(F)c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "IPKHUYODNKUTOQ-MRVPVSSYSA-N" + "SMILES": "N[C@@H](CCc1(cc(Cl)ccc1Cl))C(=O)O", + "INCHIKEY": "RJEDYAFWGILHRM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl_1Me_3CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-1-methyl-1H-pyrazole-3-carboxylic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-Me,3-CO2H))", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-1-methyl-1H-pyrazole-3-carboxylic acid", + "PQ_SYMBOL": "hPhe_25diF", + "FULL_NAME": "(S)-2-amino-4-(2,5-difluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(2,5-diF)", + "IUPAC": "(2S)-2-amino-4-(2,5-difluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 213.19299999999998, - "LOGP": -0.9272999999999998, - "TPSA": 118.44000000000001, - "POPULARITY": 3.2, + "MOL_WT": 215.19899999999998, + "LOGP": 1.3093, + "TPSA": 63.32000000000001, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cn(C)nc1C(=O)O))C(=O)O", - "INCHIKEY": "OMHCYFAAVDIPTC-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCc1(cc(F)ccc1F))C(=O)O", + "INCHIKEY": "XEHBWDCZWQCJRP-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_pyridazin3yl_6Me", - "FULL_NAME": "(S)-2-amino-3-(6-methylpyridazin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyridazin-3-yl(6-Me))", - "IUPAC": "(2S)-2-amino-3-(6-methylpyridazin-3-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_26diCl", + "FULL_NAME": "(S)-2-amino-4-(2,6-dichlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(2,6-diCl)", + "IUPAC": "(2S)-2-amino-4-(2,6-dichlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 181.19499999999996, - "LOGP": -0.2605800000000001, - "TPSA": 89.10000000000001, - "POPULARITY": 2.8, + "MOL_WT": 248.109, + "LOGP": 2.3378999999999994, + "TPSA": 63.32000000000001, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)nn1))C(=O)O", - "INCHIKEY": "GFVRFYYOWLCGEZ-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCc1(c(Cl)cccc1Cl))C(=O)O", + "INCHIKEY": "ZUJMOCTVPCVSRM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_43oxobutyl", - "FULL_NAME": "(S)-2-amino-3-(4-(3-oxobutyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-3-oxobutyl)", - "IUPAC": "(2S)-2-amino-3-(4-(3-oxobutyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_26diF", + "FULL_NAME": "(S)-2-amino-4-(2,6-difluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(2,6-diF)", + "IUPAC": "(2S)-2-amino-4-(2,6-difluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 235.28299999999993, - "LOGP": 1.1626000000000003, - "TPSA": 80.39, - "POPULARITY": 3.1, + "MOL_WT": 215.19899999999998, + "LOGP": 1.3093, + "TPSA": 63.32000000000001, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CCC(=O)C))C(=O)O", - "INCHIKEY": "PLEYXYKUDVUIPW-LBPRGKRZSA-N" + "SMILES": "N[C@@H](CCc1(c(F)cccc1F))C(=O)O", + "INCHIKEY": "OWSJVBLJVRUDJX-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "hPro_4ROH", - "FULL_NAME": "2-((2S,4R)-4-hydroxypyrrolidin-2-yl)acetic acid", - "IUPAC_CONDENSED": "hPro(4R-OH)", - "IUPAC": "2-((2S,4R)-4-hydroxypyrrolidin-2-yl)acetic acid", + "PQ_SYMBOL": "hPhe_2CF3", + "FULL_NAME": "(S)-2-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(2-CF3)", + "IUPAC": "(2S)-2-amino-4-(2-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 145.15800000000002, - "LOGP": -0.8161000000000005, - "TPSA": 69.56, - "POPULARITY": 6.6, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 247.21599999999992, + "LOGP": 2.0499, + "TPSA": 63.32000000000001, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@@H](O)C1)CC(=O)O", - "INCHIKEY": "HEUWVFJLYQNYMK-CRCLSJGQSA-N" + "SMILES": "N[C@@H](CCc1(ccccc1C(F)(F)F))C(=O)O", + "INCHIKEY": "BCXGVVUDFMBXEM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2Me_3NO2_5Cl", - "FULL_NAME": "(S)-2-amino-3-(5-chloro-2-methyl-3-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,3-NO2,5-Cl)", - "IUPAC": "(2S)-2-amino-3-(5-chloro-2-methyl-3-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_2Cl", + "FULL_NAME": "2-chloro-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(2-Cl)", + "IUPAC": "(2S)-2-amino-4-(2-chlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 258.66099999999994, - "LOGP": 1.51102, - "TPSA": 106.46, - "POPULARITY": 2.5, + "MOL_WT": 213.66399999999996, + "LOGP": 1.6844999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)cc(c1C)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "QZIFVOYJSSJWML-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccccc1Cl))C(=O)O", + "INCHIKEY": "ZYQDUOLAVXZHAL-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "His_1SO2NH2", - "FULL_NAME": "Nt-(N,N-dimethylsulfamoyl)-L-histidine", - "IUPAC_CONDENSED": "His(1-SO2NH2)", - "IUPAC": "(2S)-2-amino-3-(1-(dimethylsulfamoyl)-1H-imidazol-4-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_2Cl_4CF3", + "FULL_NAME": "hPhe(2-Cl,4-CF3)", + "IUPAC_CONDENSED": "hPhe(2-Cl,4-CF3)", + "IUPAC": "(2S)-2-amino-4-(2-chloro-4-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "His", - "MOL_WT": 262.29099999999994, - "LOGP": -1.5079999999999978, - "TPSA": 118.52, - "POPULARITY": 2.9, + "ANALOG": "Phe", + "MOL_WT": 281.66099999999994, + "LOGP": 2.7033000000000005, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cn(cn1)S(=O)(=O)N(C)C))C(=O)O", - "INCHIKEY": "PIJAOVMYMMZDIS-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCc1(ccc(cc1Cl)C(F)(F)F))C(=O)O", + "INCHIKEY": "UZEZJFZAMIFIBZ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2F_6OMe", - "FULL_NAME": "(S)-2-amino-3-(2-fluoro-6-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,6-OMe)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-6-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_2F", + "FULL_NAME": "(S)-2-amino-4-(2-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(2-F)", + "IUPAC": "(2S)-2-amino-4-(2-fluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 213.20799999999997, - "LOGP": 0.7887000000000002, - "TPSA": 72.55, - "POPULARITY": 3, + "ANALOG": "Phe", + "MOL_WT": 197.20899999999995, + "LOGP": 1.1702, + "TPSA": 63.32000000000001, + "POPULARITY": 7.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(F)cccc1OC))C(=O)O", - "INCHIKEY": "WNWTWYOBFIJWAK-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccccc1F))C(=O)O", + "INCHIKEY": "HKDDGWLHCOPIQU-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_25diOMe", - "FULL_NAME": "(S)-2-amino-3-(2,5-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,5-diOMe)", - "IUPAC": "(2S)-2-amino-3-(2,5-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_2F_3Cl", + "FULL_NAME": "2-Fluoro-3-chloro-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(2-F,3-Cl)", + "IUPAC": "(2S)-2-amino-4-(3-chloro-2-fluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 225.24399999999997, - "LOGP": 0.6581999999999999, - "TPSA": 81.78, - "POPULARITY": 5, + "ANALOG": "Phe", + "MOL_WT": 231.65399999999997, + "LOGP": 1.8235999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(OC)ccc1OC))C(=O)O", - "INCHIKEY": "CKBYDXAFHYVJPV-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(cccc(Cl)c1F))C(=O)O", + "INCHIKEY": "LSUVQAUHLIGXHF-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_3OMe_4F", - "FULL_NAME": "(S)-2-amino-3-(4-fluoro-3-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OMe,4-F)", - "IUPAC": "(2S)-2-amino-3-(4-fluoro-3-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_2F_5Cl", + "FULL_NAME": "2-Fluoro-5-chloro-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(2-F,5-Cl)", + "IUPAC": "(2S)-2-amino-4-(5-chloro-2-fluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 213.20799999999997, - "LOGP": 0.7887000000000002, - "TPSA": 72.55, - "POPULARITY": 3, + "ANALOG": "Phe", + "MOL_WT": 231.65399999999997, + "LOGP": 1.8235999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)c(OC)c1))C(=O)O", - "INCHIKEY": "CHRWRFACJVKRNT-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(cc(Cl)ccc1F))C(=O)O", + "INCHIKEY": "VFVCPGHKYSZHDG-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_pyrimid5yl_2Cl", - "FULL_NAME": "(S)-2-amino-3-(2-chloropyrimidin-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrimid-5-yl(2-Cl))", - "IUPAC": "(2S)-2-amino-3-(2-chloropyrimidin-5-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_2I", + "FULL_NAME": "hPhe(2-I)", + "IUPAC_CONDENSED": "hPhe(2-I)", + "IUPAC": "(2S)-2-amino-4-(2-iodophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 201.613, - "LOGP": 0.0844000000000002, - "TPSA": 89.10000000000001, - "POPULARITY": 2.7, + "MOL_WT": 305.115, + "LOGP": 1.6357, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(Cl)nc1))C(=O)O", - "INCHIKEY": "XUMJZQKSRIHVPX-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCc1(ccccc1I))C(=O)O", + "INCHIKEY": "NKJIEEHFBPICAV-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2Me_3NO2", - "FULL_NAME": "(S)-2-amino-3-(2-methyl-3-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,3-NO2)", - "IUPAC": "(2S)-2-amino-3-(2-methyl-3-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_2Me", + "FULL_NAME": "(S)-2-amino-4-(o-tolyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(2-Me)", + "IUPAC": "(2S)-2-amino-4-(2-methylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 224.21599999999995, - "LOGP": 0.85762, - "TPSA": 106.46, - "POPULARITY": 2.9, + "MOL_WT": 193.24599999999995, + "LOGP": 1.3395199999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 9.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1C)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "XYBTWNVYEHHMRY-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccccc1C))C(=O)O", + "INCHIKEY": "UIINSJBTFLRMLY-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Trp_SO2Ph", - "FULL_NAME": "1-(phenylsulfonyl)-L-tryptophan", - "IUPAC_CONDENSED": "Trp(SO2Ph)", - "IUPAC": "(2S)-2-amino-3-(1-(phenylsulfonyl)-1H-indol-3-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_2OCF3", + "FULL_NAME": "(S)-2-amino-4-(2-(trifluoromethoxy)phenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(2-OCF3)", + "IUPAC": "(2S)-2-amino-4-(2-((trifluoromethyl)oxy)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 344.39200000000005, - "LOGP": 1.8327000000000002, - "TPSA": 102.39, - "POPULARITY": 4.4, + "ANALOG": "Tyr", + "MOL_WT": 263.2149999999999, + "LOGP": 1.9297, + "TPSA": 72.55, + "POPULARITY": 4.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cn(c1(ccccc12))S(=O)(=O)c3(ccccc3)))C(=O)O", - "INCHIKEY": "STFVRFHXBORWAD-HNNXBMFYSA-N" + "SMILES": "N[C@@H](CCc1(ccccc1OC(F)(F)F))C(=O)O", + "INCHIKEY": "AKBSJHPDJHJGOW-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_23diOMe", - "FULL_NAME": "(S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,3-diOMe)", - "IUPAC": "(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_2OMe", + "FULL_NAME": "(S)-2-amino-4-(2-methoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(2-OMe)", + "IUPAC": "(2S)-2-amino-4-(2-methoxyphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 225.24399999999994, - "LOGP": 0.6581999999999999, - "TPSA": 81.78, - "POPULARITY": 5.9, + "MOL_WT": 209.24499999999995, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OC)c1OC))C(=O)O", - "INCHIKEY": "JVBIWFOSWSUQAY-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccccc1OC))C(=O)O", + "INCHIKEY": "XHMOJLCCRFYKKC-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2Me_5OH", - "FULL_NAME": "(S)-2-amino-3-(5-hydroxy-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,5-OH)", - "IUPAC": "(2S)-2-amino-3-(5-hydroxy-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_2OMe_4CF3", + "FULL_NAME": "2-Methoxy-4-(trifluoromethyl)-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(2-OMe,4-CF3)", + "IUPAC": "(2S)-2-amino-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 195.21799999999996, - "LOGP": 0.6550199999999999, - "TPSA": 83.55, - "POPULARITY": 9, + "MOL_WT": 277.24199999999996, + "LOGP": 2.0585, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(O)ccc1C))C(=O)O", - "INCHIKEY": "SPJQYZBNWVPMDM-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(ccc(cc1OC)C(F)(F)F))C(=O)O", + "INCHIKEY": "KEFGZBANFJTHFD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol3yl_1Me", - "FULL_NAME": "(S)-2-amino-3-(1-methyl-1H-pyrazol-3-yl)propanoic acid hydrochloride", - "IUPAC_CONDENSED": "Ala(pyrazol-3-yl(1-Me))", - "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-pyrazol-3-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_34diCl", + "FULL_NAME": "3,4-dichloro-L-homophe", + "IUPAC_CONDENSED": "hPhe(3,4-diCl)", + "IUPAC": "(2S)-2-amino-4-(3,4-dichlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 169.184, - "LOGP": -0.6255000000000002, - "TPSA": 81.14, - "POPULARITY": 4.4, + "MOL_WT": 248.10899999999998, + "LOGP": 2.3379, + "TPSA": 63.32000000000001, + "POPULARITY": 6.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccn(C)n1))C(=O)O", - "INCHIKEY": "ANKMBGGGKCTTGK-LURJTMIESA-N" + "SMILES": "N[C@@H](CCc1(ccc(Cl)c(Cl)c1))C(=O)O", + "INCHIKEY": "PHCCQGLRCCLUBD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2F_4NH2_5Me", - "FULL_NAME": "(S)-2-amino-3-(4-amino-2-fluoro-5-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,4-NH2,5-Me)", - "IUPAC": "(2S)-2-amino-3-(4-amino-2-fluoro-5-methylphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_34diF", + "FULL_NAME": "(S)-2-Amino-4-(3,4-difluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3,4-diF)", + "IUPAC": "(2S)-2-amino-4-(3,4-difluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 212.224, - "LOGP": 0.6707199999999998, - "TPSA": 89.34, - "POPULARITY": 2.6, + "MOL_WT": 215.19899999999998, + "LOGP": 1.3093, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)c(N)cc1F))C(=O)O", - "INCHIKEY": "GRVRWBSYSPQCLZ-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(ccc(F)c(F)c1))C(=O)O", + "INCHIKEY": "CMYDRCBMHLOBSN-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "4Pal_2F_3F", - "FULL_NAME": "(S)-2-amino-3-(2,3-difluoropyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-F,3-F)", - "IUPAC": "(2S)-2-amino-3-(2,3-difluoropyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_34diMe", + "FULL_NAME": "(2S)-2-amino-4-(3,4-dimethylphenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3,4-diMe)", + "IUPAC": "(2S)-2-amino-4-(3,4-dimethylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 202.15999999999997, - "LOGP": 0.31419999999999976, - "TPSA": 76.21, - "POPULARITY": 2.4, + "MOL_WT": 207.27299999999997, + "LOGP": 1.64794, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccnc(F)c1F))C(=O)O", - "INCHIKEY": "WDXYXMTXTPYCLJ-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCc1(ccc(C)c(C)c1))C(=O)O", + "INCHIKEY": "RPLSROLXINIXAE-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Phe_3CN_4F", - "FULL_NAME": "(S)-2-amino-3-(3-cyano-4-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CN,4-F)", - "IUPAC": "(2S)-2-amino-3-(4-fluoro-3-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_35diCl", + "FULL_NAME": "(S)-2-amino-4-(3,5-dichlorophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3,5-diCl)", + "IUPAC": "(2S)-2-amino-4-(3,5-dichlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 208.19199999999998, - "LOGP": 0.65178, - "TPSA": 87.11, - "POPULARITY": 2.6, + "MOL_WT": 248.10899999999998, + "LOGP": 2.3379, + "TPSA": 63.32000000000001, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)c(C#N)c1))C(=O)O", - "INCHIKEY": "YKTMPWMQKTXZHB-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(cc(Cl)cc(Cl)c1))C(=O)O", + "INCHIKEY": "KGZBOALXMBRBMM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_4CHNH2Me", - "FULL_NAME": "(2S)-2-amino-3-(4-(1-aminoethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-CH(NH2)Me)", - "IUPAC": "(2S)-2-amino-3-(4-(1-aminoethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_35diF", + "FULL_NAME": "(S)-a-Amino-3,5-difluorobenzenebutanoic acid", + "IUPAC_CONDENSED": "hPhe(3,5-diF)", + "IUPAC": "(2S)-2-amino-4-(3,5-difluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 208.26099999999997, - "LOGP": 0.6607000000000001, - "TPSA": 89.34, - "POPULARITY": 4.5, + "MOL_WT": 215.19899999999998, + "LOGP": 1.3093, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(C)N))C(=O)O", - "INCHIKEY": "JSFGQFUTQFQLTM-MHPPCMCBSA-N" + "SMILES": "N[C@@H](CCc1(cc(F)cc(F)c1))C(=O)O", + "INCHIKEY": "FBFLLXPTFAGZMT-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_5OMe", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-methoxybenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,5-OMe)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-methoxybenzene-1-carboxylic acid", + "PQ_SYMBOL": "hPhe_35diF_4CF3", + "FULL_NAME": "(2S)-2-amino-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]butanoic acid", + "IUPAC_CONDENSED": "hPhe(3,5-diF,4-CF3)", + "IUPAC": "(2S)-2-amino-4-(3,5-difluoro-4-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 239.22699999999998, - "LOGP": 0.3478, - "TPSA": 109.85000000000001, - "POPULARITY": 2.7, + "ANALOG": "Phe", + "MOL_WT": 283.19599999999997, + "LOGP": 2.3281, + "TPSA": 63.32000000000001, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(OC)ccc1C(=O)O))C(=O)O", - "INCHIKEY": "PNUNUFVULBFLNV-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(cc(F)c(c(F)c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "IPKHUYODNKUTOQ-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Ala_Cbz", - "FULL_NAME": "(S)-2-amino-3-(3-oxo-1,3-dihydroisobenzofuran-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(Cbz)", - "IUPAC": "(2S)-2-amino-3-(9-oxo-8-oxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_35diMe", + "FULL_NAME": "3,5-Dimethyl-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(3,5-diMe)", + "IUPAC": "(2S)-2-amino-4-(3,5-dimethylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 221.21199999999996, - "LOGP": 0.31139999999999984, - "TPSA": 89.62, - "POPULARITY": 2.5, + "MOL_WT": 207.27299999999997, + "LOGP": 1.64794, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(COC(=O)c1c2)))C(=O)O", - "INCHIKEY": "HNVCAYGATSQKNQ-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(cc(C)cc(C)c1))C(=O)O", + "INCHIKEY": "QODTXNHUUDFFJL-NSHDSACASA-N" }, { - "PQ_SYMBOL": "4Pal_2Cl_6CF3", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-6-(trifluoromethyl)pyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-Cl,6-CF3)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-6-(trifluoromethyl)pyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_3Br", + "FULL_NAME": "(S)-2-Amino-4-(3-bromophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3-Br)", + "IUPAC": "(2S)-2-amino-4-(3-bromophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 268.62199999999996, - "LOGP": 1.7082000000000002, - "TPSA": 76.21, + "MOL_WT": 258.11499999999995, + "LOGP": 1.7936, + "TPSA": 63.32000000000001, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)nc(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "NSHNABXFUYLLBI-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCc1(cccc(Br)c1))C(=O)O", + "INCHIKEY": "OZPBGRHRYRFRRJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_4CH2CN", - "FULL_NAME": "(S)-2-amino-3-(4-(cyanomethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-CH2CN)", - "IUPAC": "(2S)-2-amino-3-(4-(2-nitriloethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_3CF3", + "FULL_NAME": "(S)-2-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3-CF3)", + "IUPAC": "(2S)-2-amino-4-(3-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 204.22899999999996, - "LOGP": 0.7070800000000002, - "TPSA": 87.11, - "POPULARITY": 2.7, + "MOL_WT": 247.21599999999995, + "LOGP": 2.0499, + "TPSA": 63.32000000000001, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CC#N))C(=O)O", - "INCHIKEY": "ZETRWSHGJHOCAH-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCc1(cccc(c1)C(F)(F)F))C(=O)O", + "INCHIKEY": "YHEKYBSDNWZYJS-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_3CN_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4-chloro-3-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CN,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-3-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_3CN", + "FULL_NAME": "(S)-2-amino-4-(3-cyanophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3-CN)", + "IUPAC": "(2S)-2-amino-4-(3-(nitrilomethyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 224.647, - "LOGP": 1.1660800000000002, + "MOL_WT": 204.22899999999998, + "LOGP": 0.9027799999999999, "TPSA": 87.11, - "POPULARITY": 3, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)c(C#N)c1))C(=O)O", - "INCHIKEY": "XIFVMTACZDXVHK-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(cccc(C#N)c1))C(=O)O", + "INCHIKEY": "UHVSGOJXLBBKAN-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_2Me_6F", - "FULL_NAME": "(S)-2-amino-3-(2-fluoro-6-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,6-F)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-6-methylphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_3Cl", + "FULL_NAME": "3-chloro-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(3-Cl)", + "IUPAC": "(2S)-2-amino-4-(3-chlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 197.20899999999995, - "LOGP": 1.0885200000000002, + "MOL_WT": 213.664, + "LOGP": 1.6844999999999999, "TPSA": 63.32000000000001, - "POPULARITY": 3.6, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)cccc1F))C(=O)O", - "INCHIKEY": "MSMXPWDERTUNKF-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(cccc(Cl)c1))C(=O)O", + "INCHIKEY": "XHVNXVGEFJHTMY-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_23_56tetraMe", - "FULL_NAME": "(S)-2-amino-3-(2,3,5,6-tetramethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,3,5,6-tetraMe)", - "IUPAC": "(2S)-2-amino-3-(2,3,5,6-tetramethylphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_3Cl_4F", + "FULL_NAME": "(S)-alpha-Amino-3-chloro-4-fluorobenzenebutanoic Acid", + "IUPAC_CONDENSED": "hPhe(3-Cl,4-F)", + "IUPAC": "(2S)-2-amino-4-(3-chloro-4-fluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 221.29999999999995, - "LOGP": 1.8746800000000003, + "MOL_WT": 231.654, + "LOGP": 1.8235999999999999, "TPSA": 63.32000000000001, - "POPULARITY": 3.9, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)c(C)cc(C)c1C))C(=O)O", - "INCHIKEY": "XTWCLJMKYNOOMH-LBPRGKRZSA-N" + "SMILES": "N[C@@H](CCc1(ccc(F)c(Cl)c1))C(=O)O", + "INCHIKEY": "TVCQVJKFYOBRHM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_6CF3", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-3-(trifluoromethyl)benzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,6-CF3)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-(trifluoromethyl)benzoic acid", + "PQ_SYMBOL": "hPhe_3Et", + "FULL_NAME": "3-Ethyl-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(3-Et)", + "IUPAC": "(2S)-2-amino-4-(3-ethylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 277.1979999999999, - "LOGP": 1.3580000000000003, - "TPSA": 100.62000000000002, - "POPULARITY": 2.3, + "MOL_WT": 207.27299999999997, + "LOGP": 1.5935, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(cccc1C(F)(F)F)C(=O)O))C(=O)O", - "INCHIKEY": "HZAMCFOTTVEYJM-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(cccc(c1)CC))C(=O)O", + "INCHIKEY": "JLFHGQZQEHAYBG-NSHDSACASA-N" }, { - "PQ_SYMBOL": "2Pal_3OH_6Me", - "FULL_NAME": "(S)-2-amino-3-(3-hydroxy-6-methylpyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "2Pal(3-OH,6-Me)", - "IUPAC": "(2S)-2-amino-3-(3-hydroxy-6-methylpyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_3F", + "FULL_NAME": "(S)-2-amino-4-(3-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3-F)", + "IUPAC": "(2S)-2-amino-4-(3-fluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 196.206, - "LOGP": 0.05001999999999995, - "TPSA": 96.44000000000001, - "POPULARITY": 2.8, + "MOL_WT": 197.20899999999997, + "LOGP": 1.1702, + "TPSA": 63.32000000000001, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(nc(C)ccc1O))C(=O)O", - "INCHIKEY": "XUQOYIGQUKSSDM-LURJTMIESA-N" + "SMILES": "N[C@@H](CCc1(cccc(F)c1))C(=O)O", + "INCHIKEY": "IBUPJVAZBFPWLJ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_3CO2H_4OMe", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-methoxybenzoic acid", - "IUPAC_CONDENSED": "Phe(3-CO2H,4-OMe)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-methoxybenzene-1-carboxylic acid", + "PQ_SYMBOL": "hPhe_3F_5Cl", + "FULL_NAME": "hPhe(3-F,5-Cl)", + "IUPAC_CONDENSED": "hPhe(3-F,5-Cl)", + "IUPAC": "(2S)-2-amino-4-(3-chloro-5-fluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 239.22699999999998, - "LOGP": 0.3478, - "TPSA": 109.85000000000001, - "POPULARITY": 2.8, + "ANALOG": "Phe", + "MOL_WT": 231.654, + "LOGP": 1.8235999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)cc1C(=O)O))C(=O)O", - "INCHIKEY": "ZOQWJVCCCDKBAF-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(cc(F)cc(Cl)c1))C(=O)O", + "INCHIKEY": "UPQKSSRFTQRBPT-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_pyrid3yl_2OMe", - "FULL_NAME": "(S)-2-amino-3-(2-methoxypyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-3-yl(2-OMe))", - "IUPAC": "(2S)-2-amino-3-(2-methoxypyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_3I", + "FULL_NAME": "3-Iodo-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(3-I)", + "IUPAC": "(2S)-2-amino-4-(3-iodophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 196.20599999999996, - "LOGP": 0.04460000000000014, - "TPSA": 85.44000000000001, - "POPULARITY": 3.1, + "MOL_WT": 305.115, + "LOGP": 1.6357, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccnc1OC))C(=O)O", - "INCHIKEY": "ULITZCFOLFYDQG-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCc1(cccc(I)c1))C(=O)O", + "INCHIKEY": "YGLZQYASDJTIQG-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_4OMe", - "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2-methoxybenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,4-OMe)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-methoxybenzene-1-carboxylic acid", + "PQ_SYMBOL": "hPhe_3Me", + "FULL_NAME": "(S)-2-amino-4-(m-tolyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3-Me)", + "IUPAC": "(2S)-2-amino-4-(3-methylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 239.22699999999998, - "LOGP": 0.3478, - "TPSA": 109.85000000000001, - "POPULARITY": 5.4, + "ANALOG": "Phe", + "MOL_WT": 193.24599999999998, + "LOGP": 1.3395199999999998, + "TPSA": 63.32000000000001, + "POPULARITY": 9.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)c(c1)C(=O)O))C(=O)O", - "INCHIKEY": "DXJCCIMDJQJHPX-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(cccc(C)c1))C(=O)O", + "INCHIKEY": "HEJMMMOBDAVUBT-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_2OBn_5CF3", - "FULL_NAME": "(S)-2-amino-3-(2-((benzyloxy)methyl)-5-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OBn,5-CF3)", - "IUPAC": "(2S)-2-amino-3-(2-(benzyloxymethyl)-5-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_3Me_5Cl", + "FULL_NAME": "hPhe(3-Me,5-Cl)", + "IUPAC_CONDENSED": "hPhe(3-Me,5-Cl)", + "IUPAC": "(2S)-2-amino-4-(3-chloro-5-methylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 353.34, - "LOGP": 3.3766000000000016, - "TPSA": 72.55, + "MOL_WT": 227.69099999999997, + "LOGP": 1.99292, + "TPSA": 63.32000000000001, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1COCc2(ccccc2))C(F)(F)F))C(=O)O", - "INCHIKEY": "DAIQAINVAGFNEB-INIZCTEOSA-N" + "SMILES": "N[C@@H](CCc1(cc(C)cc(Cl)c1))C(=O)O", + "INCHIKEY": "IKUGOVFTSCHUAD-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "3Pal_5CO2H_6OMe", - "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-2-methoxynicotinic acid", - "IUPAC_CONDENSED": "3Pal(5-CO2H,6-OMe)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-methoxypyridine-3-carboxylic acid", + "PQ_SYMBOL": "hPhe_3Me_5F", + "FULL_NAME": "hPhe(3-Me,5-F)", + "IUPAC_CONDENSED": "hPhe(3-Me,5-F)", + "IUPAC": "(2S)-2-amino-4-(3-fluoro-5-methylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 240.21499999999997, - "LOGP": -0.25720000000000015, - "TPSA": 122.74000000000002, + "MOL_WT": 211.23599999999996, + "LOGP": 1.47862, + "TPSA": 63.32000000000001, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(OC)c(c1)C(=O)O))C(=O)O", - "INCHIKEY": "RDKPFECJKRYIMO-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCc1(cc(C)cc(F)c1))C(=O)O", + "INCHIKEY": "OQIYSZUDLVQAOT-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ala_pyrid4yl_2Cl", - "FULL_NAME": "(S)-2-amino-3-(2-chloropyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-4-yl(2-Cl))", - "IUPAC": "(2S)-2-amino-3-(2-chloropyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_3NO2", + "FULL_NAME": "3-Nitro-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(3-NO2)", + "IUPAC": "(2S)-2-amino-4-(3-nitrophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 200.625, - "LOGP": 0.6894, - "TPSA": 76.21, - "POPULARITY": 4, + "MOL_WT": 224.21599999999998, + "LOGP": 0.9392999999999998, + "TPSA": 106.46, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccnc(Cl)c1))C(=O)O", - "INCHIKEY": "LHQLWGWKBFFKJA-LURJTMIESA-N" + "SMILES": "N[C@@H](CCc1(cccc(c1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "JPXRCIXDKXNKAW-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_4Bu", - "FULL_NAME": "(S)-2-amino-3-(4-butylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Bu)", - "IUPAC": "(2S)-2-amino-3-(4-butylphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_3OCF3", + "FULL_NAME": "(S)-2-amino-4-(3-(trifluoromethoxy)phenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3-OCF3)", + "IUPAC": "(2S)-2-amino-4-(3-((trifluoromethyl)oxy)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 221.29999999999993, - "LOGP": 1.9836000000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 5.5, + "ANALOG": "Tyr", + "MOL_WT": 263.2149999999999, + "LOGP": 1.9297, + "TPSA": 72.55, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CCCC))C(=O)O", - "INCHIKEY": "SJDNDSCDCUTXRU-LBPRGKRZSA-N" + "SMILES": "N[C@@H](CCc1(cccc(OC(F)(F)F)c1))C(=O)O", + "INCHIKEY": "XXWHKZICAUCGPQ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2F_4NH2_5CO2H", - "FULL_NAME": "(S)-2-amino-5-(2-amino-2-carboxyethyl)-4-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-F,4-NH2,5-CO2H)", - "IUPAC": "2-amino-5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "hPhe_3OH", + "FULL_NAME": "(S)-2-Amino-4-(3-hydroxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3-OH)", + "IUPAC": "(2S)-2-amino-4-(3-hydroxyphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 242.20599999999996, - "LOGP": 0.060499999999999554, - "TPSA": 126.64, + "ANALOG": "Tyr", + "MOL_WT": 195.218, + "LOGP": 0.7366999999999999, + "TPSA": 83.55, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C(=O)O)c(N)cc1F))C(=O)O", - "INCHIKEY": "LPRGXYXPLDERHM-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(cccc(O)c1))C(=O)O", + "INCHIKEY": "GRRGGZXWVQKKKL-VIFPVBQESA-N" + }, + { + "PQ_SYMBOL": "hPhe_3OMe", + "FULL_NAME": "(S)-2-amino-4-(3-methoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(3-OMe)", + "IUPAC": "(2S)-2-amino-4-(3-methoxyphenyl)butanoic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 7.6, + "PROTECTED": "TRUE", + "SMILES": "N[C@@H](CCc1(cccc(OC)c1))C(=O)O", + "INCHIKEY": "HEOJABVYJADWNP-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "3Pal_2F_6NH2", - "FULL_NAME": "(S)-2-amino-3-(6-amino-2-fluoropyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-F,6-NH2)", - "IUPAC": "(2S)-2-amino-3-(6-amino-2-fluoropyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_3ethynyl", + "FULL_NAME": "hPhe(3-ethynyl)", + "IUPAC_CONDENSED": "hPhe(3-ethynyl)", + "IUPAC": "(2S)-2-amino-4-(3-(ethynyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 199.18499999999997, - "LOGP": -0.24270000000000042, - "TPSA": 102.23, + "MOL_WT": 203.24099999999999, + "LOGP": 1.0124, + "TPSA": 63.32000000000001, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)nc1F))C(=O)O", - "INCHIKEY": "VUSZDSKOKAZHDI-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCc1(cccc(C#C)c1))C(=O)O", + "INCHIKEY": "NQFSHBJPHVYFPJ-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Phe_3Me_4CN", - "FULL_NAME": "(S)-2-amino-3-(4-cyano-3-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Me,4-CN)", - "IUPAC": "(2S)-2-amino-3-(3-methyl-4-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_4CF3", + "FULL_NAME": "4-trifluoromethyl-L-homophe", + "IUPAC_CONDENSED": "hPhe(4-CF3)", + "IUPAC": "(2S)-2-amino-4-(4-(trifluoromethyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 204.22899999999998, - "LOGP": 0.8211000000000002, - "TPSA": 87.11, - "POPULARITY": 2.7, + "MOL_WT": 247.21599999999995, + "LOGP": 2.0499, + "TPSA": 63.32000000000001, + "POPULARITY": 10.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)c(C)c1))C(=O)O", - "INCHIKEY": "IGHSIWAAAFQOMM-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCc1(ccc(cc1)C(F)(F)F))C(=O)O", + "INCHIKEY": "VOINSBLLXKDEJC-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Dap_Me_Ph", - "FULL_NAME": "(S)-2-amino-3-(methyl(phenyl)amino)propanoic acid", - "IUPAC_CONDENSED": "Dap(Me,Ph)", - "IUPAC": "(2S)-2-amino-3-((methyl)(phenyl)amino)propanoic acid", + "PQ_SYMBOL": "hPhe_4CN", + "FULL_NAME": "(S)-2-amino-4-(4-cyanophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(4-CN)", + "IUPAC": "(2S)-2-amino-4-(4-(nitrilomethyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 194.23399999999998, - "LOGP": 0.5346999999999997, - "TPSA": 66.56, - "POPULARITY": 7.2, + "ANALOG": "Phe", + "MOL_WT": 204.22899999999998, + "LOGP": 0.9027799999999999, + "TPSA": 87.11, + "POPULARITY": 6.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CN(C)c1(ccccc1))C(=O)O", - "INCHIKEY": "ZUWLVTBZWZLXHO-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(ccc(C#N)cc1))C(=O)O", + "INCHIKEY": "KCYCPUKPRHBVCZ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_3CONHMe", - "FULL_NAME": "(S)-2-amino-3-(3-(methylcarbamoyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CONHMe)", - "IUPAC": "(2S)-2-amino-3-(3-(methylcarbamoyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_4Cl", + "FULL_NAME": "4-chloro-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(4-Cl)", + "IUPAC": "(2S)-2-amino-4-(4-chlorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 222.24399999999997, - "LOGP": 0.0005999999999998784, - "TPSA": 92.42, - "POPULARITY": 4.6, + "MOL_WT": 213.664, + "LOGP": 1.6844999999999999, + "TPSA": 63.32000000000001, + "POPULARITY": 7.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)C(=O)NC))C(=O)O", - "INCHIKEY": "MOUPFWHCJUMJAN-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(ccc(Cl)cc1))C(=O)O", + "INCHIKEY": "AQUBLNVPEAFNGD-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl_1Me_5CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-1-methyl-1H-pyrazole-5-carboxylic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-Me,5-CO2H))", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-1-methyl-1H-pyrazole-5-carboxylic acid", + "PQ_SYMBOL": "hPhe_4Et", + "FULL_NAME": "(S)-2-Amino-4-(4-ethylphenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(4-Et)", + "IUPAC": "(2S)-2-amino-4-(4-ethylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 213.19299999999998, - "LOGP": -0.9272999999999998, - "TPSA": 118.44000000000001, + "MOL_WT": 207.27299999999997, + "LOGP": 1.5935, + "TPSA": 63.32000000000001, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnn(C)c1C(=O)O))C(=O)O", - "INCHIKEY": "SICBZKXWCUKBDH-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CCc1(ccc(cc1)CC))C(=O)O", + "INCHIKEY": "ANXURTLCLVZTPJ-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Phe_3Me_4NO2", - "FULL_NAME": "(S)-2-amino-3-(3-methyl-4-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Me,4-NO2)", - "IUPAC": "(2S)-2-amino-3-(3-methyl-4-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_4F", + "FULL_NAME": "(S)-2-amino-4-(4-fluorophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(4-F)", + "IUPAC": "(2S)-2-amino-4-(4-fluorophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 224.21599999999998, - "LOGP": 0.85762, - "TPSA": 106.46, - "POPULARITY": 2.8, + "MOL_WT": 197.209, + "LOGP": 1.1702, + "TPSA": 63.32000000000001, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(c(C)c1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "VXGAUVMFRFCFQE-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccc(F)cc1))C(=O)O", + "INCHIKEY": "WMMMRQAUOPVWML-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2Et", - "FULL_NAME": "(S)-2-amino-3-(2-ethylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Et)", - "IUPAC": "(2S)-2-amino-3-(2-ethylphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_4Me", + "FULL_NAME": "4-Methyl-L-homoPhenylalanine", + "IUPAC_CONDENSED": "hPhe(4-Me)", + "IUPAC": "(2S)-2-amino-4-(4-methylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.2034000000000002, + "MOL_WT": 193.24599999999998, + "LOGP": 1.3395199999999998, "TPSA": 63.32000000000001, - "POPULARITY": 7.8, + "POPULARITY": 8.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1CC))C(=O)O", - "INCHIKEY": "PQZUXTFTNLKJIM-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCc1(ccc(C)cc1))C(=O)O", + "INCHIKEY": "QHABQGXRISWAEZ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_3OMe", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-6-methoxybenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,3-OMe)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-6-methoxybenzene-1-carboxylic acid", + "PQ_SYMBOL": "hPhe_4NHAc", + "FULL_NAME": "hPhe(4-NHAc)", + "IUPAC_CONDENSED": "hPhe(4-NHAc)", + "IUPAC": "(2S)-2-amino-4-(4-methylcarbonylaminophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 239.22699999999995, - "LOGP": 0.3478, - "TPSA": 109.85000000000001, - "POPULARITY": 3, + "ANALOG": "Phe", + "MOL_WT": 236.271, + "LOGP": 0.9894999999999996, + "TPSA": 92.42, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OC)c1C(=O)O))C(=O)O", - "INCHIKEY": "FSHRXFVCVVGEEW-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCc1(ccc(cc1)NC(=O)C))C(=O)O", + "INCHIKEY": "GGSHYLYKMHSNIA-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_5CF3", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-4-(trifluoromethyl)benzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,5-CF3)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-(trifluoromethyl)benzoic acid", + "PQ_SYMBOL": "hPhe_4cPr", + "FULL_NAME": "4-Cyclopropyl-L-homophenylalanine", + "IUPAC_CONDENSED": "hPhe(4-cPr)", + "IUPAC": "(2S)-2-amino-4-(4-cyclopropylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 277.1979999999999, - "LOGP": 1.3580000000000003, - "TPSA": 100.62000000000002, - "POPULARITY": 2.3, + "MOL_WT": 219.28399999999996, + "LOGP": 1.9085, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1C(=O)O)C(F)(F)F))C(=O)O", - "INCHIKEY": "LOZQAOSNLBGZHC-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccc(cc1)C2(CC2)))C(=O)O", + "INCHIKEY": "GDTTXITUTUBFIC-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "Phe_3For_4OMe", - "FULL_NAME": "(S)-2-amino-3-(3-formyl-4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-For,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(3-(formyl)-4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_4ethynyl", + "FULL_NAME": "hPhe(4-ethynyl)", + "IUPAC_CONDENSED": "hPhe(4-ethynyl)", + "IUPAC": "(2S)-2-amino-4-(4-(ethynyl)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 223.22799999999998, - "LOGP": 0.4620999999999999, - "TPSA": 89.62, - "POPULARITY": 5.5, + "ANALOG": "Phe", + "MOL_WT": 203.24099999999999, + "LOGP": 1.0124, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)c(C=O)c1))C(=O)O", - "INCHIKEY": "WEIAVLFHJDIOBA-VIFPVBQESA-N" + "SMILES": "N[C@@H](CCc1(ccc(C#C)cc1))C(=O)O", + "INCHIKEY": "AUWNXXATODHDDK-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Tyr_iPr", - "FULL_NAME": "(S)-2-amino-3-(4-isopropoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(iPr)", - "IUPAC": "(2S)-2-amino-3-(4-isopropoxyphenyl)propanoic acid", + "PQ_SYMBOL": "hPhe_4iPr", + "FULL_NAME": "(S)-2-Amino-4-(4-isopropylphenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(4-iPr)", + "IUPAC": "(2S)-2-amino-4-(4-propan-2-ylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 223.27199999999996, - "LOGP": 1.4282, - "TPSA": 72.55, - "POPULARITY": 7.2, + "ANALOG": "Phe", + "MOL_WT": 221.29999999999998, + "LOGP": 2.1545, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC(C)C)cc1))C(=O)O", - "INCHIKEY": "DUHXDIDGFSUWJS-NSHDSACASA-N" + "SMILES": "N[C@@H](CCc1(ccc(cc1)C(C)C))C(=O)O", + "INCHIKEY": "QXTNPVIJOCZFSN-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "3-amino-bicyclo221heptane-2-CO2H", - "FULL_NAME": "3-aminobicyclo[2.2.1]heptane-2-carboxylic acid", - "IUPAC_CONDENSED": "3-amino-bicyclo[2.2.1]heptane-2-CO2H", - "IUPAC": "3-aminobicyclo[2.2.1]heptane-2-carboxylic acid", + "PQ_SYMBOL": "hPhe_4tBu", + "FULL_NAME": "4-tert-butyl-L-homophe", + "IUPAC_CONDENSED": "hPhe(4-tBu)", + "IUPAC": "(2S)-2-amino-4-(4-(tert-butyl)phenyl)butanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 155.197, - "LOGP": 0.44439999999999985, + "CLASS": "alpha", + "ANALOG": "Phe", + "MOL_WT": 235.32699999999997, + "LOGP": 2.3286, "TPSA": 63.32000000000001, - "POPULARITY": 6.6, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "NC1C(C2(CCC1C2))C(=O)O", - "INCHIKEY": "JSYLGUSANAWARQ-UHFFFAOYSA-N" + "SMILES": "N[C@@H](CCc1(ccc(cc1)C(C)(C)C))C(=O)O", + "INCHIKEY": "OULGJNVWQHMXSY-LBPRGKRZSA-N" }, { - "PQ_SYMBOL": "D-hPhe_26diCl", - "FULL_NAME": "(R)-2-amino-4-(2,6-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2,6-diCl)", - "IUPAC": "(2R)-2-amino-4-(2,6-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "hPhe_4vinyl", + "FULL_NAME": "hPhe(4-vinyl)", + "IUPAC_CONDENSED": "hPhe(4-vinyl)", + "IUPAC": "(2S)-2-amino-4-(4-ethenylphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 248.109, - "LOGP": 2.3378999999999994, + "MOL_WT": 205.25699999999998, + "LOGP": 1.6741, "TPSA": 63.32000000000001, - "POPULARITY": 2.9, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(c(Cl)cccc1Cl))C(=O)O", - "INCHIKEY": "ZUJMOCTVPCVSRM-SECBINFHSA-N" + "SMILES": "N[C@@H](CCc1(ccc(C=C)cc1))C(=O)O", + "INCHIKEY": "CYSVLWJMXWACED-NSHDSACASA-N" }, { - "PQ_SYMBOL": "hPhe_26diCl", - "FULL_NAME": "(S)-2-amino-4-(2,6-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "hPhe(2,6-diCl)", - "IUPAC": "(2S)-2-amino-4-(2,6-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "hPhe_CONH2", + "FULL_NAME": "(2S)-2-amino-3-(2-oxoindolin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "hPhe(CONH2)", + "IUPAC": "(2S)-2-amino-3-(2-oxoindolin-3-yl)propanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 248.109, - "LOGP": 2.3378999999999994, - "TPSA": 63.32000000000001, - "POPULARITY": 3.8, + "MOL_WT": 220.228, + "LOGP": 0.5242999999999998, + "TPSA": 92.42, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCc1(c(Cl)cccc1Cl))C(=O)O", - "INCHIKEY": "ZUJMOCTVPCVSRM-VIFPVBQESA-N" + "SMILES": "N[C@@H](CC2(C(=O)Nc1(ccccc12)))C(=O)O", + "INCHIKEY": "SFJCKRJKEWLPTL-MQWKRIRWSA-N" }, { - "PQ_SYMBOL": "3Pal_6NH2", - "FULL_NAME": "(S)-2-amino-3-(6-aminopyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(6-NH2)", - "IUPAC": "(2S)-2-amino-3-(6-aminopyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_NO2", + "FULL_NAME": "(2S)-2-amino-4-(4-nitrophenyl)butanoic acid", + "IUPAC_CONDENSED": "hPhe(NO2)", + "IUPAC": "(2S)-2-amino-4-(4-nitrophenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 181.195, - "LOGP": -0.3818000000000002, - "TPSA": 102.23, - "POPULARITY": 4.6, + "MOL_WT": 224.21599999999998, + "LOGP": 0.9392999999999998, + "TPSA": 106.46, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)nc1))C(=O)O", - "INCHIKEY": "QYSLVOCACBAADU-LURJTMIESA-N" + "SMILES": "N[C@@H](CCc1(ccc(cc1)[N+](=O)[O-]))C(=O)O", + "INCHIKEY": "YLRIJQHXHLYYBA-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_pyrimid5yl_2NH2", - "FULL_NAME": "(S)-2-amino-3-(2-aminopyrimidin-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrimid-5-yl(2-NH2))", - "IUPAC": "(2S)-2-amino-3-(2-aminopyrimidin-5-yl)propanoic acid", + "PQ_SYMBOL": "hPhe_g_gdiMe", + "FULL_NAME": "(2S)-2-amino-4-methyl-4-phenylpentanoic acid", + "IUPAC_CONDENSED": "hPhe(g,g-diMe)", + "IUPAC": "(2S)-2-amino-4-methyl-4-phenylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 182.18300000000002, - "LOGP": -0.9867999999999995, - "TPSA": 115.11999999999999, - "POPULARITY": 3.1, + "MOL_WT": 207.273, + "LOGP": 1.7662000000000002, + "TPSA": 63.32000000000001, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(N)nc1))C(=O)O", - "INCHIKEY": "FTJNUKPPWFTTBK-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CC(C)(C)c1(ccccc1))C(=O)O", + "INCHIKEY": "ZQEAZBAUXRRNBW-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Ala_pyrid3yl_2F", - "FULL_NAME": "(S)-2-amino-3-(2-fluoropyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-3-yl(2-F))", - "IUPAC": "(2S)-2-amino-3-(2-fluoropyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "hPip", + "FULL_NAME": "(S)-2-(Piperidin-2-yl)acetic acid", + "IUPAC_CONDENSED": "hPip", + "IUPAC": "2-((2S)-piperidin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 184.16999999999996, - "LOGP": 0.17509999999999998, - "TPSA": 76.21, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.6032, + "TPSA": 49.33, + "POPULARITY": 10.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccnc1F))C(=O)O", - "INCHIKEY": "FUIYXOOSTLSUNT-LURJTMIESA-N" + "SMILES": "N1[C@@H](CCCC1)CC(=O)O", + "INCHIKEY": "PRNLNZMJMCUWNV-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_4ethynylTMS", - "FULL_NAME": "(S)-2-amino-3-(4-((trimethylsilyl)ethynyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-ethynylTMS)", - "IUPAC": "(2S)-2-amino-3-(4-(2-(trimethylsilyl)ethynyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hPro", + "FULL_NAME": "L-(+)-homoproline", + "IUPAC_CONDENSED": "hPro", + "IUPAC": "2-((2S)-pyrrolidin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 261.39699999999993, - "LOGP": 1.8699000000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.2131, + "TPSA": 49.33, + "POPULARITY": 21.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#C[Si](C)(C)C)cc1))C(=O)O", - "INCHIKEY": "FWTNTVOWPVLODN-ZDUSSCGKSA-N" + "SMILES": "N1[C@@H](CCC1)CC(=O)O", + "INCHIKEY": "ADSALMJPJUKESW-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazin2yl_5Cl", - "FULL_NAME": "(S)-2-amino-3-(5-chloropyrazin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazin-2-yl(5-Cl))", - "IUPAC": "(2S)-2-amino-3-(5-chloropyrazin-2-yl)propanoic acid", + "PQ_SYMBOL": "hPro3R-OH-ol", + "FULL_NAME": "(1R)-1-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol", + "IUPAC_CONDENSED": "hPro(3R-OH)-ol", + "IUPAC": "(1R)-1-((2S)-pyrrolidin-2-yl)ethane-1,2-diol", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 131.175, + "LOGP": -0.9084000000000003, + "TPSA": 52.489999999999995, + "POPULARITY": 4.0, + "PROTECTED": "FALSE", + "SMILES": "N1[C@@H](CCC1)[C@@H](O)CO", + "INCHIKEY": "ABWTVUOTCCJBBM-WDSKDSINSA-N" + }, + { + "PQ_SYMBOL": "hPro_4ROCO2H", + "FULL_NAME": "2-((2S,4R)-4-(carboxyoxy)pyrrolidin-2-yl)acetic acid", + "IUPAC_CONDENSED": "hPro(4R-OCO2H)", + "IUPAC": "(3R,5S)-5-(2-hydroxy-2-oxoethyl)pyrrolidin-3-yl hydrogen carbonate", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 201.613, - "LOGP": 0.0844000000000002, - "TPSA": 89.10000000000001, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 189.16699999999997, + "LOGP": -0.1138000000000004, + "TPSA": 95.86, "POPULARITY": 2.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnc(Cl)cn1))C(=O)O", - "INCHIKEY": "BRNQCNIJEIMUBT-YFKPBYRVSA-N" + "SMILES": "N1[C@@H](C[C@@H](OC(=O)O)C1)CC(=O)O", + "INCHIKEY": "SHPVYUXXJREYHW-CRCLSJGQSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid3yl_5OMe", - "FULL_NAME": "(S)-2-amino-3-(5-methoxypyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-3-yl(5-OMe))", - "IUPAC": "(2S)-2-amino-3-(5-methoxypyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "hPro_4ROH", + "FULL_NAME": "2-((2S,4R)-4-hydroxypyrrolidin-2-yl)acetic acid", + "IUPAC_CONDENSED": "hPro(4R-OH)", + "IUPAC": "2-((2S,4R)-4-hydroxypyrrolidin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 196.206, - "LOGP": 0.044599999999999695, - "TPSA": 85.44000000000001, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.8161000000000005, + "TPSA": 69.56, + "POPULARITY": 7.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cncc(OC)c1))C(=O)O", - "INCHIKEY": "RZSVPGOEDVAABX-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](C[C@@H](O)C1)CC(=O)O", + "INCHIKEY": "HEUWVFJLYQNYMK-CRCLSJGQSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_3Me", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-3-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,3-Me)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-3-methylphenyl)propanoic acid", + "PQ_SYMBOL": "hPro_4SF", + "FULL_NAME": "2-[(2S,4S)-4-fluoropyrrolidin-2-yl]acetic acid", + "IUPAC_CONDENSED": "hPro(4S-F)", + "IUPAC": "2-((2S,4S)-4-fluoropyrrolidin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.66399999999996, - "LOGP": 1.6028200000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 147.149, + "LOGP": 0.16109999999999974, + "TPSA": 49.33, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C)c1Cl))C(=O)O", - "INCHIKEY": "CXIIESGNKPKHIW-QMMMGPOBSA-N" + "SMILES": "N1[C@H](C[C@H](F)C1)CC(=O)O", + "INCHIKEY": "RELUHGZYAOGPIR-CRCLSJGQSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl_3CF3_5Me", - "FULL_NAME": "(S)-2-amino-3-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(3-CF3,5-Me))", - "IUPAC": "(2S)-2-amino-3-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)propanoic acid", + "PQ_SYMBOL": "hPro_4SOMe", + "FULL_NAME": "2-[(2S,4S)-4-methoxypyrrolidin-2-yl]acetic acid", + "IUPAC_CONDENSED": "hPro(4S-OMe)", + "IUPAC": "2-((2S,4S)-4-methoxypyrrolidin-2-yl)acetic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.1620000000000002, + "TPSA": 58.56, + "POPULARITY": 4.5, + "PROTECTED": "TRUE", + "SMILES": "N1[C@@H](C[C@H](OC)C1)CC(=O)O", + "INCHIKEY": "JXPRAGMMQXWLOF-WDSKDSINSA-N" + }, + { + "PQ_SYMBOL": "hSec", + "FULL_NAME": "(S)-2-amino-4-hydroselenobutanoic acid", + "IUPAC_CONDENSED": "hSec", + "IUPAC": "(2S)-2-amino-4-selanylbutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 237.18099999999995, - "LOGP": 0.6913200000000002, - "TPSA": 92, - "POPULARITY": 2.4, + "ANALOG": "Cys", + "MOL_WT": 182.081, + "LOGP": -0.8925000000000003, + "TPSA": 63.32000000000001, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(n[nH]c1C)C(F)(F)F))C(=O)O", - "INCHIKEY": "XXDBLZYLWPJECP-YFKPBYRVSA-N" + "SMILES": "N[C@@H](CC[SeH])C(=O)O", + "INCHIKEY": "RCWCGLALNCIQNM-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Phe_2OH_4tBu", - "FULL_NAME": "(S)-2-amino-3-(4-(tert-butyl)-2-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OH,4-tBu)", - "IUPAC": "(2S)-2-amino-3-(4-(tert-butyl)-2-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "hTyr", + "FULL_NAME": "Homo-L-Tyrosine", + "IUPAC_CONDENSED": "hTyr", + "IUPAC": "(2S)-2-amino-4-(4-hydroxyphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 237.29899999999995, - "LOGP": 1.6441000000000001, + "MOL_WT": 195.218, + "LOGP": 0.7366999999999999, "TPSA": 83.55, - "POPULARITY": 2.5, + "POPULARITY": 23.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1O)C(C)(C)C))C(=O)O", - "INCHIKEY": "JGPDCKDIFJNPAX-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCc1(ccc(O)cc1))C(=O)O", + "INCHIKEY": "LOOZZTFGSTZNRX-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Ala_pyrid2yl_3Me", - "FULL_NAME": "(S)-2-amino-3-(3-methylpyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-2-yl(3-Me))", - "IUPAC": "(2S)-2-amino-3-(3-methylpyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "hTyr_2F_Me", + "FULL_NAME": "hTyr(2-F,Me)", + "IUPAC_CONDENSED": "hTyr(2-F,Me)", + "IUPAC": "(2S)-2-amino-4-(2-fluoro-4-methoxyphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.20699999999997, - "LOGP": 0.34441999999999967, - "TPSA": 76.21, - "POPULARITY": 5, + "ANALOG": "Tyr", + "MOL_WT": 227.23499999999996, + "LOGP": 1.1787999999999998, + "TPSA": 72.55, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ncccc1C))C(=O)O", - "INCHIKEY": "OHRRKEYAYSAHJG-ZETCQYMHSA-N" + "SMILES": "N[C@@H](CCc1(ccc(OC)cc1F))C(=O)O", + "INCHIKEY": "BDWTVVBEFTXYEJ-JTQLQIEISA-N" }, { - "PQ_SYMBOL": "Phe_3OCHF2", - "FULL_NAME": "(S)-2-amino-3-(3-(difluoromethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OCHF2)", - "IUPAC": "(2S)-2-amino-3-(3-((difluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "hTyr_3F_Me", + "FULL_NAME": "3-Fluoro-4-methoxy-L-homophenylalanine", + "IUPAC_CONDENSED": "hTyr(3-F,Me)", + "IUPAC": "(2S)-2-amino-4-(3-fluoro-4-methoxyphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 231.19799999999995, - "LOGP": 1.2424000000000002, + "MOL_WT": 227.23499999999996, + "LOGP": 1.1787999999999998, "TPSA": 72.55, - "POPULARITY": 3.1, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(OC(F)F)c1))C(=O)O", - "INCHIKEY": "RJUZLLCGIHPZLB-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccc(OC)c(F)c1))C(=O)O", + "INCHIKEY": "WUDVONGUDMDEBQ-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "4Pal_2CN_3F", - "FULL_NAME": "(S)-2-amino-3-(2-cyano-3-fluoropyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-CN,3-F)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-2-(nitrilomethyl)pyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "hTyr_3OMe_Me", + "FULL_NAME": "3,4-Dimethoxy-D-homophenylalanine", + "IUPAC_CONDENSED": "hTyr(3-OMe,Me)", + "IUPAC": "(2S)-2-amino-4-(3,4-dimethoxyphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 209.17999999999995, - "LOGP": 0.046779999999999766, - "TPSA": 100, + "ANALOG": "Tyr", + "MOL_WT": 239.27099999999996, + "LOGP": 1.0482999999999998, + "TPSA": 81.78, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccnc(C#N)c1F))C(=O)O", - "INCHIKEY": "YDWQWMIIUIHIRH-LURJTMIESA-N" + "SMILES": "N[C@@H](CCc1(ccc(OC)c(OC)c1))C(=O)O", + "INCHIKEY": "DPVZUKOQBAHLPB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_EtOH", - "FULL_NAME": "(S)-2-amino-3-(4-(2-hydroxyethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(EtOH)", - "IUPAC": "(2S)-2-amino-3-(4-(2-hydroxyethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hTyr_CF3", + "FULL_NAME": "(S)-2-amino-4-(4-(trifluoromethoxy)phenyl)butanoic acid", + "IUPAC_CONDENSED": "hTyr(CF3)", + "IUPAC": "(2S)-2-amino-4-(4-((trifluoromethyl)oxy)phenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 209.24499999999995, - "LOGP": 0.17579999999999996, - "TPSA": 83.55, - "POPULARITY": 5.7, + "ANALOG": "Tyr", + "MOL_WT": 263.2149999999999, + "LOGP": 1.9297, + "TPSA": 72.55, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CCO))C(=O)O", - "INCHIKEY": "PHTSEYXRINISNN-JTQLQIEISA-N" + "SMILES": "N[C@@H](CCc1(ccc(OC(F)(F)F)cc1))C(=O)O", + "INCHIKEY": "QIVLRGSCOXBFIB-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_4OMe_5CO2H", - "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)-4-chloro-2-methoxybenzoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,4-OMe,5-CO2H)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-chloro-2-methoxybenzene-1-carboxylic acid", + "PQ_SYMBOL": "hTyr_Et", + "FULL_NAME": "(2S)-2-amino-4-(4-ethoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "hTyr(Et)", + "IUPAC": "(2S)-2-amino-4-(4-ethoxyphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Tyr", - "MOL_WT": 273.67199999999997, - "LOGP": 1.0011999999999999, - "TPSA": 109.85000000000001, + "MOL_WT": 223.27199999999996, + "LOGP": 1.4297999999999997, + "TPSA": 72.55, "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C(=O)O)c(OC)cc1Cl))C(=O)O", - "INCHIKEY": "ZFDFJXXGOLSGCZ-QMMMGPOBSA-N" + "SMILES": "N[C@@H](CCc1(ccc(OCC)cc1))C(=O)O", + "INCHIKEY": "HQXYSGOHIFXZAY-NSHDSACASA-N" }, { - "PQ_SYMBOL": "Phe_3Bz_4F_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4-chloro-3-(4-fluorobenzoyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Bz(4-F),4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-3-((4-fluorophenyl)carbonyl)phenyl)propanoic acid", + "PQ_SYMBOL": "hTyr_Me", + "FULL_NAME": "(S)-2-amino-4-(4-methoxyphenyl)butanoic acid", + "IUPAC_CONDENSED": "hTyr(Me)", + "IUPAC": "(2S)-2-amino-4-(4-methoxyphenyl)butanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 321.735, - "LOGP": 2.6645000000000003, - "TPSA": 80.39, - "POPULARITY": 2.2, + "ANALOG": "Tyr", + "MOL_WT": 209.24499999999998, + "LOGP": 1.0396999999999998, + "TPSA": 72.55, + "POPULARITY": 8.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)c(c1)C(=O)c2(ccc(F)cc2)))C(=O)O", - "INCHIKEY": "VHJRPNYSPWHGHK-AWEZNQCLSA-N" + "SMILES": "N[C@@H](CCc1(ccc(OC)cc1))C(=O)O", + "INCHIKEY": "JADFNIWVWZWOFA-JTQLQIEISA-N" + }, + { + "PQ_SYMBOL": "homoPip", + "FULL_NAME": "(S)-azepane-2-carboxylic acid", + "IUPAC_CONDENSED": "homoPip", + "IUPAC": "(2S)-1-azacycloheptane-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.6032, + "TPSA": 49.33, + "POPULARITY": 8.3, + "PROTECTED": "TRUE", + "SMILES": "N1[C@@H](CCCCC1)C(=O)O", + "INCHIKEY": "OPFURXRZISKMJV-LURJTMIESA-N" + }, + { + "PQ_SYMBOL": "iBu2N", + "FULL_NAME": "Diisobutylamine", + "IUPAC_CONDENSED": "N(iBu2)", + "IUPAC": "2-methyl-N-(2-methylpropyl)propan-1-amine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 129.24699999999999, + "LOGP": 1.888, + "TPSA": 12.03, + "POPULARITY": 13.8, + "PROTECTED": "TRUE", + "SMILES": "N(CC(C)C)CC(C)C", + "INCHIKEY": "NJBCRXCAPCODGX-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "iPr-bAla", + "FULL_NAME": "3-[(Propan-2-yl)amino]propanoic acid", + "IUPAC_CONDENSED": "iPr-bAla", + "IUPAC": "3-((propan-2-yl)amino)propanoic acid", + "TYPE": "Backbone", + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 131.175, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 16.3, + "PROTECTED": "TRUE", + "SMILES": "N(C(C)C)CCC(=O)O", + "INCHIKEY": "AKSSCYRRVNHNDF-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "imidazole-4-carbonyl", + "FULL_NAME": "4-Imidazolecarboxylic acid", + "IUPAC_CONDENSED": "imidazole-4-carbonyl", + "IUPAC": "1H-imidazole-4-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 112.08799999999998, + "LOGP": 0.1079, + "TPSA": 65.98, + "POPULARITY": 14.1, + "PROTECTED": "TRUE", + "SMILES": "[nH]1cc(nc1)C(=O)O", + "INCHIKEY": "NKWCGTOZTHZDHB-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "imidazolidine-2-CO2H", + "FULL_NAME": "L-imidazolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "imidazolidine-2-CO2H", + "IUPAC": "imidazolidine-2-carboxylic acid", + "TYPE": "Backbone", + "CLASS": "alpha", + "ANALOG": "Pro", + "MOL_WT": 116.11999999999999, + "LOGP": -1.4100999999999997, + "TPSA": 61.36, + "POPULARITY": 6.8, + "PROTECTED": "TRUE", + "SMILES": "N1C(NCC1)C(=O)O", + "INCHIKEY": "DKXKVWKTEATBQK-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "imidazolyl-dodecanoyl-Leu", + "FULL_NAME": "N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine", + "IUPAC_CONDENSED": "imidazolyl-dodecanoyl-Leu", + "IUPAC": "(2S)-2-(11-(1H-imidazol-1-yl)undecylcarbonylamino)-4-methylpentanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 379.545, + "LOGP": 4.399600000000003, + "TPSA": 84.22, + "POPULARITY": 3.4, + "PROTECTED": "FALSE", + "SMILES": "n1cn(cc1)CCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O", + "INCHIKEY": "PSJOKLGFODYIHJ-IBGZPJMESA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_6NO2", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-3-nitrobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,6-NO2)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-nitrobenzene-1-carboxylic acid", + "PQ_SYMBOL": "imino-Abu", + "FULL_NAME": "2-iminobutanoic acid", + "IUPAC_CONDENSED": "imino-Abu", + "IUPAC": "2-iminobutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 254.19799999999995, - "LOGP": 0.24740000000000018, - "TPSA": 143.76, - "POPULARITY": 2.3, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(cccc1[N+](=O)[O-])C(=O)O))C(=O)O", - "INCHIKEY": "WSHAPULJIQNASB-ZETCQYMHSA-N" + "ANALOG": "Ala", + "MOL_WT": 101.10499999999998, + "LOGP": 0.5007699999999999, + "TPSA": 61.150000000000006, + "POPULARITY": 13.5, + "PROTECTED": "FALSE", + "SMILES": "N=C(CC)C(=O)O", + "INCHIKEY": "WRBRCYPPGUCRHW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_42carboxyethyl", - "FULL_NAME": "(S)-2-amino-3-(4-(2-carboxyethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-2-carboxyethyl)", - "IUPAC": "(2S)-2-amino-3-(4-(3-hydroxy-3-oxopropyl)phenyl)propanoic acid", + "PQ_SYMBOL": "imino-Ala", + "FULL_NAME": "2-iminopropanoic acid", + "IUPAC_CONDENSED": "imino-Ala", + "IUPAC": "2-iminopropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 237.25499999999994, - "LOGP": 0.6582, - "TPSA": 100.62000000000002, - "POPULARITY": 3.9, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CCC(=O)O))C(=O)O", - "INCHIKEY": "VOYPPTPIZRETCC-JTQLQIEISA-N" + "ANALOG": "Ala", + "MOL_WT": 87.07799999999999, + "LOGP": 0.11066999999999999, + "TPSA": 61.150000000000006, + "POPULARITY": 15.6, + "PROTECTED": "FALSE", + "SMILES": "N=C(C)C(=O)O", + "INCHIKEY": "DUAWRLXHCUAWMK-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_5NO2", - "FULL_NAME": "(S)-2-amino-3-(2-methyl-5-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,5-NO2)", - "IUPAC": "(2S)-2-amino-3-(2-methyl-5-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "imino-Phe", + "FULL_NAME": "2-imino-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "imino-Phe", + "IUPAC": "2-imino-3-phenylpropanoic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Phe", - "MOL_WT": 224.21599999999995, - "LOGP": 0.85762, - "TPSA": 106.46, - "POPULARITY": 3.3, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1C)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "VEIPSQLVFOAEBD-VIFPVBQESA-N" + "MOL_WT": 163.17599999999996, + "LOGP": 1.3334700000000002, + "TPSA": 61.150000000000006, + "POPULARITY": 13.7, + "PROTECTED": "FALSE", + "SMILES": "N=C(Cc1(ccccc1))C(=O)O", + "INCHIKEY": "QBMQCMKHBNWZAJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Cl_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-chlorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-Cl,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-chlorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "indoline-3-CO2H", + "FULL_NAME": "Indoline-3-carboxylic acid", + "IUPAC_CONDENSED": "indoline-3-CO2H", + "IUPAC": "indoline-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 243.64599999999996, - "LOGP": 0.9926000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 2.6, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 163.17599999999996, + "LOGP": 1.2802999999999998, + "TPSA": 49.33, + "POPULARITY": 9.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1Cl)C(=O)O))C(=O)O", - "INCHIKEY": "IAQGGQXCXPHEAS-QMMMGPOBSA-N" + "SMILES": "N1CC(c2(ccccc12))C(=O)O", + "INCHIKEY": "RXHBTEVUVWXEBO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Ala_22diMe1_3benzodioxolyl", - "FULL_NAME": "(R)-2-amino-3-(2,2-dimethylbenzo[d][1,3]dioxol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "D-Ala(2,2-diMe-1,3-benzodioxolyl)", - "IUPAC": "(2R)-2-amino-3-(8,8-dimethyl-7,9-dioxabicyclo[4.3.0]nona-1,3,5-trien-3-yl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 237.25499999999997, - "LOGP": 1.1482999999999999, - "TPSA": 81.78, - "POPULARITY": 2.9, + "PQ_SYMBOL": "isobutyryl", + "FULL_NAME": "Isobutyric acid", + "IUPAC_CONDENSED": "isobutyryl", + "IUPAC": "2-methylpropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 88.10599999999998, + "LOGP": 0.727, + "TPSA": 37.3, + "POPULARITY": 17.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc2(ccc1(OC(Oc1c2)(C)C)))C(=O)O", - "INCHIKEY": "PFPPGLZXDDFWGF-MRVPVSSYSA-N" + "SMILES": "CC(C)C(=O)O", + "INCHIKEY": "KQNPFQTWMSNSAP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Thi_Me_Me", - "FULL_NAME": "(S)-2-amino-3-(2,5-dimethylthiophen-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Thi(Me,Me)", - "IUPAC": "(2S)-2-amino-3-(2,5-dimethylthiophen-3-yl)propanoic acid", + "PQ_SYMBOL": "isoindoline-bAla", + "FULL_NAME": "2-(2,3-dihydro-1H-isoindol-1-yl)acetic acid", + "IUPAC_CONDENSED": "isoindoline-bAla", + "IUPAC": "2-(8-azabicyclo[4.3.0]nona-1,3,5-trien-7-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 199.27499999999998, - "LOGP": 1.3193400000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 177.20299999999997, + "LOGP": 1.3056, + "TPSA": 49.33, + "POPULARITY": 7.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)sc1C))C(=O)O", - "INCHIKEY": "GUBJAMNHRNIPSO-QMMMGPOBSA-N" + "SMILES": "N2C(c1(ccccc1C2))CC(=O)O", + "INCHIKEY": "XITJWUMAALXOKV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_6morpholino", - "FULL_NAME": "(S)-2-amino-3-(6-morpholinopyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(6-morpholino)", - "IUPAC": "(2S)-2-amino-3-(6-(morpholin-4-yl)pyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "isoindoline1S-1-CO2H", + "FULL_NAME": "(S)-Isoindoline-1-carboxylic acid", + "IUPAC_CONDENSED": "isoindoline(1S)-1-CO2H", + "IUPAC": "(1S)-2,3-dihydro-1H-isoindole-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 251.28599999999992, - "LOGP": -0.1274, - "TPSA": 88.67999999999999, - "POPULARITY": 2.6, + "ANALOG": "Pro", + "MOL_WT": 163.176, + "LOGP": 0.9155, + "TPSA": 49.33, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(nc1)N2(CCOCC2)))C(=O)O", - "INCHIKEY": "IZNDNDRZFIOQTQ-JTQLQIEISA-N" + "SMILES": "N2[C@@H](c1(ccccc1C2))C(=O)O", + "INCHIKEY": "OFKFBEJYOHXPIA-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "Phe_2NH2_5F", - "FULL_NAME": "(S)-2-amino-3-(2-amino-5-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NH2,5-F)", - "IUPAC": "(2S)-2-amino-3-(2-amino-5-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "morpholin-2-ylAc", + "FULL_NAME": "2-Morpholineacetic acid", + "IUPAC_CONDENSED": "morpholin-2-ylAc", + "IUPAC": "2-(morpholin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 198.19699999999997, - "LOGP": 0.3622999999999999, - "TPSA": 89.34, - "POPULARITY": 3.1, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5505000000000002, + "TPSA": 58.56, + "POPULARITY": 10.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)ccc1N))C(=O)O", - "INCHIKEY": "QBYSIDZVTCDJSV-QMMMGPOBSA-N" + "SMILES": "N1CC(OCC1)CC(=O)O", + "INCHIKEY": "TWCXRVFSIAWFMA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2CF3_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4-amino-2-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CF3,4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-amino-2-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "morpholin-2-ylBu", + "FULL_NAME": "4-(Morpholin-2-yl)butanoic acid", + "IUPAC_CONDENSED": "morpholin-2-ylBu", + "IUPAC": "4-(morpholin-2-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.20399999999995, - "LOGP": 1.242, - "TPSA": 89.34, - "POPULARITY": 2.7, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 173.212, + "LOGP": 0.22969999999999952, + "TPSA": 58.56, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)cc1C(F)(F)F))C(=O)O", - "INCHIKEY": "BGDVXUHUIBQSBF-QMMMGPOBSA-N" + "SMILES": "N1CC(OCC1)CCCC(=O)O", + "INCHIKEY": "PLKBYTUHQASLFX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4-amino-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-amino-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "morpholin-2-yl_55diMe_Ac", + "FULL_NAME": "5,5-Dimethyl-2-morpholineacetic acid", + "IUPAC_CONDENSED": "morpholin-2-yl(5,5-diMe)Ac", + "IUPAC": "2-(5,5-dimethylmorpholin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999998, - "LOGP": 0.5316199999999995, - "TPSA": 89.34, - "POPULARITY": 6.3, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 173.212, + "LOGP": 0.22809999999999925, + "TPSA": 58.56, + "POPULARITY": 4.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)cc1C))C(=O)O", - "INCHIKEY": "NTJIKYSOUNWZSL-VIFPVBQESA-N" + "SMILES": "N1CC(OCC1(C)C)CC(=O)O", + "INCHIKEY": "SEYCKMQSPUVYEF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2NH2_4CF3", - "FULL_NAME": "(S)-2-amino-3-(2-amino-4-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NH2,4-CF3)", - "IUPAC": "(2S)-2-amino-3-(2-amino-4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "morpholin-2-yl_5Me_2R_5R_Ac", + "FULL_NAME": "2-[(2R,5R)-5-methylmorpholin-2-yl]acetic acid", + "IUPAC_CONDENSED": "morpholin-2-yl(5-Me,2R,5R)Ac", + "IUPAC": "2-((2R,5R)-5-methylmorpholin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.20399999999992, - "LOGP": 1.2420000000000002, - "TPSA": 89.34, - "POPULARITY": 2.9, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1N)C(F)(F)F))C(=O)O", - "INCHIKEY": "PHVRLXVCQZNDSZ-QMMMGPOBSA-N" + "SMILES": "N1C[C@H](OC[C@H]1C)CC(=O)O", + "INCHIKEY": "RAROPAIUQLACLV-PHDIDXHHSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl_1Me", - "FULL_NAME": "(S)-2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-Me))", - "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-pyrazol-4-yl)propanoic acid", + "PQ_SYMBOL": "morpholin-2-yl_5Me_2R_5S_Ac", + "FULL_NAME": "C[C@H]1CO[C@H](CC(=O)O)CN1", + "IUPAC_CONDENSED": "morpholin-2-yl(5-Me,2R,5S)Ac", + "IUPAC": "2-((2R,5S)-5-methylmorpholin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 169.184, - "LOGP": -0.6255000000000002, - "TPSA": 81.14, - "POPULARITY": 6.5, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnn(C)c1))C(=O)O", - "INCHIKEY": "UXJDTZCOFCDIIW-LURJTMIESA-N" + "SMILES": "N1C[C@H](OC[C@@H]1C)CC(=O)O", + "INCHIKEY": "RAROPAIUQLACLV-NTSWFWBYSA-N" }, { - "PQ_SYMBOL": "2Pal_3NH2_6Cl", - "FULL_NAME": "(S)-2-amino-3-(3-amino-6-chloropyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "2Pal(3-NH2,6-Cl)", - "IUPAC": "(2S)-2-amino-3-(3-amino-6-chloropyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "morpholin-2-yl_6CF3_Ac", + "FULL_NAME": "2-[6-(Trifluoromethyl)morpholin-2-yl]acetic acid", + "IUPAC_CONDENSED": "morpholin-2-yl(6-CF3)Ac", + "IUPAC": "2-(6-(trifluoromethyl)morpholin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.64000000000001, - "LOGP": 0.2716000000000001, - "TPSA": 102.23, - "POPULARITY": 2.2, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 213.15499999999997, + "LOGP": 0.3803999999999998, + "TPSA": 58.56, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(nc(Cl)ccc1N))C(=O)O", - "INCHIKEY": "DLESBRDVGQWWCI-YFKPBYRVSA-N" + "SMILES": "N1CC(OC(C1)C(F)(F)F)CC(=O)O", + "INCHIKEY": "YENQSTLQKGAASX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_34diCO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)phthalic acid", - "IUPAC_CONDENSED": "Phe(3,4-diCO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzene-1,2-dicarboxylic acid", + "PQ_SYMBOL": "morpholin-2-yl_6MeOH_Ac", + "FULL_NAME": "2-[6-(Hydroxymethyl)morpholin-2-yl]acetic acid", + "IUPAC_CONDENSED": "morpholin-2-yl(6-MeOH)Ac", + "IUPAC": "2-(6-(hydroxymethyl)morpholin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 253.20999999999998, - "LOGP": 0.03739999999999977, - "TPSA": 137.92000000000002, - "POPULARITY": 2.7, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 175.18399999999997, + "LOGP": -1.1895999999999998, + "TPSA": 78.78999999999999, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C(=O)O)c(c1)C(=O)O))C(=O)O", - "INCHIKEY": "DSZCXCQDLAVEHT-QMMMGPOBSA-N" + "SMILES": "N1CC(OC(CO)C1)CC(=O)O", + "INCHIKEY": "BGFAQNDLHOZDKH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2CN_4NO2", - "FULL_NAME": "(S)-2-amino-3-(2-cyano-4-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CN,4-NO2)", - "IUPAC": "(2S)-2-amino-3-(2-(nitrilomethyl)-4-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "morpholin-2-yl_6Me_2S_6R_Ac", + "FULL_NAME": "C[C@@H]1CNC[C@H](CC(=O)O)O1", + "IUPAC_CONDENSED": "morpholin-2-yl(6-Me,2S,6R)Ac", + "IUPAC": "2-((2S,6R)-6-methylmorpholin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 235.19899999999996, - "LOGP": 0.42087999999999987, - "TPSA": 130.25, - "POPULARITY": 2.4, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1C#N)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "ZEUOKIZXIYRENH-VIFPVBQESA-N" + "SMILES": "N1C[C@@H](O[C@H](C)C1)CC(=O)O", + "INCHIKEY": "XKZALAGWGNOWMN-RITPCOANSA-N" }, { - "PQ_SYMBOL": "Phe_2F_6CO2H", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-3-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-F,6-CO2H)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "morpholin-2-yl_6Me_2S_6S_Ac", + "FULL_NAME": "C[C@H]1CNC[C@H](CC(=O)O)O1", + "IUPAC_CONDENSED": "morpholin-2-yl(6-Me,2S,6S)Ac", + "IUPAC": "2-((2S,6S)-6-methylmorpholin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.19099999999997, - "LOGP": 0.47829999999999984, - "TPSA": 100.62000000000002, - "POPULARITY": 2.7, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(F)cccc1C(=O)O))C(=O)O", - "INCHIKEY": "NEVQYAJBNKPXER-QMMMGPOBSA-N" + "SMILES": "N1C[C@@H](O[C@@H](C)C1)CC(=O)O", + "INCHIKEY": "XKZALAGWGNOWMN-WDSKDSINSA-N" }, { - "PQ_SYMBOL": "Phe_3OMe_4Me", - "FULL_NAME": "(S)-2-amino-3-(3-methoxy-4-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-OMe,4-Me)", - "IUPAC": "(2S)-2-amino-3-(3-methoxy-4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "morpholin-2-yl_6Me_Ac", + "FULL_NAME": "2-(6-Methylmorpholin-2-yl)acetic acid", + "IUPAC_CONDENSED": "morpholin-2-yl(6-Me)Ac", + "IUPAC": "2-(6-methylmorpholin-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 209.24499999999998, - "LOGP": 0.9580199999999999, - "TPSA": 72.55, - "POPULARITY": 4.6, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)c(OC)c1))C(=O)O", - "INCHIKEY": "KVCLBSURIAFEJS-VIFPVBQESA-N" + "SMILES": "N1CC(OC(C)C1)CC(=O)O", + "INCHIKEY": "XKZALAGWGNOWMN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_6CO2H", - "FULL_NAME": "(S)-5-(2-amino-2-carboxyethyl)picolinic acid", - "IUPAC_CONDENSED": "3Pal(6-CO2H)", - "IUPAC": "5-((2S)-2-amino-3-hydroxy-3-oxopropyl)pyridine-2-carboxylic acid", + "PQ_SYMBOL": "morpholin-3-ylAc", + "FULL_NAME": "Morpholin-3-yl-acetic acid", + "IUPAC_CONDENSED": "morpholin-3-ylAc", + "IUPAC": "2-(morpholin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999996, - "LOGP": -0.2658000000000001, - "TPSA": 113.51, - "POPULARITY": 2.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5505000000000002, + "TPSA": 58.56, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(nc1)C(=O)O))C(=O)O", - "INCHIKEY": "RAHWNXIQXPRNOJ-LURJTMIESA-N" + "SMILES": "N1C(COCC1)CC(=O)O", + "INCHIKEY": "FOXWWHUTFBNJFX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Nva_N3", - "FULL_NAME": "(S)-2-amino-5-azidopentanoic acid", - "IUPAC_CONDENSED": "Nva(N3)", - "IUPAC": "(2S)-2-amino-5-azidopentanoic acid", + "PQ_SYMBOL": "morpholin-3-yl_6CF3_3R_6R_Ac", + "FULL_NAME": "rac-2-[(3R,6R)-6-(trifluoromethyl)morpholin-3-yl]acetic acid", + "IUPAC_CONDENSED": "morpholin-3-yl(6-CF3,3R,6R)Ac", + "IUPAC": "2-((3R,6R)-6-(trifluoromethyl)morpholin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 158.16100000000003, - "LOGP": 0.4887999999999996, - "TPSA": 112.08, - "POPULARITY": 7.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 213.15499999999997, + "LOGP": 0.3803999999999998, + "TPSA": 58.56, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCN=[N+]=[N-])C(=O)O", - "INCHIKEY": "AUARUCAREKTRCL-BYPYZUCNSA-N" + "SMILES": "N1[C@@H](CO[C@H](C1)C(F)(F)F)CC(=O)O", + "INCHIKEY": "TVVYVTSAIUAYAH-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "Phe_4NMe2", - "FULL_NAME": "(S)-2-amino-3-(4-(dimethylamino)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-NMe2)", - "IUPAC": "(2S)-2-amino-3-(4-(dimethylamino)phenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H", + "FULL_NAME": "morpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H", + "IUPAC": "morpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 208.26099999999994, - "LOGP": 0.7070000000000001, - "TPSA": 66.56, - "POPULARITY": 10.1, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 131.131, + "LOGP": -0.9406000000000001, + "TPSA": 58.56, + "POPULARITY": 11.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)N(C)C))C(=O)O", - "INCHIKEY": "USEYFCOAPFGKLX-JTQLQIEISA-N" + "SMILES": "N1CC(OCC1)C(=O)O", + "INCHIKEY": "FYCRNRZIEVLZDO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_SMe", - "FULL_NAME": "(S)-2-amino-3-(4-(methylthio)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(SMe)", - "IUPAC": "(2S)-2-amino-3-(4-(methylsulfanyl)phenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_2Me", + "FULL_NAME": "2-Methylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(2-Me)", + "IUPAC": "2-methylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 211.28599999999994, - "LOGP": 1.3629000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 4.6, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5505000000000002, + "TPSA": 58.56, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)SC))C(=O)O", - "INCHIKEY": "CYPJHFKIGWANKM-VIFPVBQESA-N" + "SMILES": "N1CC(OCC1)(C)C(=O)O", + "INCHIKEY": "JIVMDGGOJVUJPK-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2NO2_5OMe", - "FULL_NAME": "(S)-2-amino-3-(5-methoxy-2-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NO2,5-OMe)", - "IUPAC": "(2S)-2-amino-3-(5-methoxy-2-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_2Me_5Me_2R_5R", + "FULL_NAME": "C[C@@H]1CO[C@@](C)(C(=O)O)CN1", + "IUPAC_CONDENSED": "morpholine-2-CO2H(2-Me,5-Me,2R,5R)", + "IUPAC": "(2R,5R)-2,5-dimethylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 240.21499999999997, - "LOGP": 0.5578000000000001, - "TPSA": 115.69000000000001, - "POPULARITY": 3.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(OC)ccc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "LKLUGRJBXBWZEK-QMMMGPOBSA-N" + "SMILES": "N1C[C@](OC[C@H]1C)(C)C(=O)O", + "INCHIKEY": "HDUSPZAZEICMKP-IYSWYEEDSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_4Et", - "FULL_NAME": "(S)-2-amino-3-(4'-ethyl-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(4-Et))", - "IUPAC": "(2S)-2-amino-3-(4-(4-ethylphenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_2Me_6Me_2S_6R", + "FULL_NAME": "C[C@@H]1CNC[C@@](C)(C(=O)O)O1", + "IUPAC_CONDENSED": "morpholine-2-CO2H(2-Me,6-Me,2S,6R)", + "IUPAC": "(2S,6R)-2,6-dimethylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 269.34399999999994, - "LOGP": 2.870400000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 4.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)CC)))C(=O)O", - "INCHIKEY": "NOUZOIQUNLAZBG-INIZCTEOSA-N" + "SMILES": "N1C[C@@](O[C@H](C)C1)(C)C(=O)O", + "INCHIKEY": "AOTPGQCEMFLKOL-VDTYLAMSSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_6CONH2", - "FULL_NAME": "(S)-2-amino-3-(2-carbamoyl-6-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,6-CONH2)", - "IUPAC": "(2S)-2-amino-3-(2-carbamoyl-6-methylphenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_55diMe", + "FULL_NAME": "5,5-Dimethylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(5,5-diMe)", + "IUPAC": "5,5-dimethylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 222.24399999999994, - "LOGP": 0.048320000000000196, - "TPSA": 106.41000000000001, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 3.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)cccc1C(=O)N))C(=O)O", - "INCHIKEY": "XAQMIDBTMAXVKZ-VIFPVBQESA-N" + "SMILES": "N1CC(OCC1(C)C)C(=O)O", + "INCHIKEY": "MOPJMKPQANCZCZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ser_Pyranose_RSSR", - "FULL_NAME": "O-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-L-serine", - "IUPAC_CONDENSED": "Ser(Pyranose(RSSR))", - "IUPAC": "(2S)-2-amino-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-oxan-2-yl)oxy)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_55diMe_2R", + "FULL_NAME": "CC1(C)CO[C@@H](C(=O)O)CN1", + "IUPAC_CONDENSED": "morpholine-2-CO2H(5,5-diMe,2R)", + "IUPAC": "(2R)-5,5-dimethylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 267.234, - "LOGP": -3.785199999999998, - "TPSA": 162.70000000000002, - "POPULARITY": 4.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CO[C@@H]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O))C(=O)O", - "INCHIKEY": "HGTOXWOVJAONKK-AVLLYLPDSA-N" + "SMILES": "N1C[C@@H](OCC1(C)C)C(=O)O", + "INCHIKEY": "MOPJMKPQANCZCZ-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "Phe_3Cl_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4-amino-3-chlorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Cl,4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-amino-3-chlorophenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_55diMe_2S", + "FULL_NAME": "CC1(C)CO[C@H](C(=O)O)CN1", + "IUPAC_CONDENSED": "morpholine-2-CO2H(5,5-diMe,2S)", + "IUPAC": "(2S)-5,5-dimethylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 214.652, - "LOGP": 0.8766000000000003, - "TPSA": 89.34, - "POPULARITY": 4.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.16200000000000064, + "TPSA": 58.56, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(N)c(Cl)c1))C(=O)O", - "INCHIKEY": "DUTUMPPEESUPFC-QMMMGPOBSA-N" + "SMILES": "N1C[C@H](OCC1(C)C)C(=O)O", + "INCHIKEY": "MOPJMKPQANCZCZ-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "3Pal_2Cl_5Me", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-5-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-Cl,5-Me)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-5-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_5Me_2R_5R", + "FULL_NAME": "(2R,5R)-5-Methylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(5-Me,2R,5R)", + "IUPAC": "(2R,5R)-5-methylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 214.652, - "LOGP": 0.9978199999999999, - "TPSA": 76.21, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 4.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)cnc1Cl))C(=O)O", - "INCHIKEY": "YCCXDCAMYFQELY-ZETCQYMHSA-N" + "SMILES": "N1C[C@@H](OC[C@H]1C)C(=O)O", + "INCHIKEY": "XCKFLDCAIOSMSB-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "4Pal_2Cl_5NH2", - "FULL_NAME": "(S)-2-amino-3-(5-amino-2-chloropyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-Cl,5-NH2)", - "IUPAC": "(2S)-2-amino-3-(5-amino-2-chloropyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_5Me_2R_5S", + "FULL_NAME": "(2R,5S)-5-Methylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(5-Me,2R,5S)", + "IUPAC": "(2R,5S)-5-methylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.64, - "LOGP": 0.2716000000000001, - "TPSA": 102.23, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)ncc1N))C(=O)O", - "INCHIKEY": "QQBUUHBDGJTWST-YFKPBYRVSA-N" + "SMILES": "N1C[C@@H](OC[C@@H]1C)C(=O)O", + "INCHIKEY": "XCKFLDCAIOSMSB-CRCLSJGQSA-N" }, { - "PQ_SYMBOL": "Ala_tetrahydroquinolinyl", - "FULL_NAME": "(S)-2-amino-3-(3,4-dihydroquinolin-1(2H)-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(tetrahydroquinolinyl)", - "IUPAC": "(2S)-2-amino-3-(2-azabicyclo[4.4.0]deca-1(10),6,8-trien-2-yl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_5Me_2S_5R", + "FULL_NAME": "(2S,5R)-5-Methylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(5-Me,2S,5R)", + "IUPAC": "(2S,5R)-5-methylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 220.272, - "LOGP": 0.8510999999999995, - "TPSA": 66.56, - "POPULARITY": 3.4, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CN2(CCCc1(ccccc12)))C(=O)O", - "INCHIKEY": "PDGLZBZYTYRBBE-JTQLQIEISA-N" + "SMILES": "N1C[C@H](OC[C@H]1C)C(=O)O", + "INCHIKEY": "XCKFLDCAIOSMSB-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazol4yl_1cPr", - "FULL_NAME": "(S)-2-amino-3-(1-cyclopropyl-1H-pyrazol-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazol-4-yl(1-cPr))", - "IUPAC": "(2S)-2-amino-3-(1-cyclopropyl-1H-pyrazol-4-yl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_5Me_2S_5S", + "FULL_NAME": "(2S,5S)-5-Methylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(5-Me,2S,5S)", + "IUPAC": "(2S,5S)-5-methylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 195.22199999999995, - "LOGP": 0.1723999999999996, - "TPSA": 81.14, - "POPULARITY": 3.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnn(c1)C2(CC2)))C(=O)O", - "INCHIKEY": "SLIYNMICHQBXBH-QMMMGPOBSA-N" + "SMILES": "N1C[C@H](OC[C@@H]1C)C(=O)O", + "INCHIKEY": "XCKFLDCAIOSMSB-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Phe_3CN_4Me", - "FULL_NAME": "(S)-2-amino-3-(3-cyano-4-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CN,4-Me)", - "IUPAC": "(2S)-2-amino-3-(4-methyl-3-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_6CF3", + "FULL_NAME": "6-(Trifluoromethyl)morpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(6-CF3)", + "IUPAC": "6-(trifluoromethyl)morpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999998, - "LOGP": 0.8211000000000002, - "TPSA": 87.11, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 199.128, + "LOGP": -0.009700000000000097, + "TPSA": 58.56, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)c(C#N)c1))C(=O)O", - "INCHIKEY": "DQPZTKGEXYFBSS-JTQLQIEISA-N" + "SMILES": "N1CC(OC(C1)C(F)(F)F)C(=O)O", + "INCHIKEY": "CUAWHSMWBLIBFU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-hPhe_25diCl", - "FULL_NAME": "(R)-2-amino-4-(2,5-dichlorophenyl)butanoic acid", - "IUPAC_CONDENSED": "D-hPhe(2,5-diCl)", - "IUPAC": "(2R)-2-amino-4-(2,5-dichlorophenyl)butanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_6Me_2R_6R", + "FULL_NAME": "(2R,6R)-6-Methylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(6-Me,2R,6R)", + "IUPAC": "(2R,6R)-6-methylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 248.10899999999998, - "LOGP": 2.3379, - "TPSA": 63.32000000000001, - "POPULARITY": 3.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CCc1(cc(Cl)ccc1Cl))C(=O)O", - "INCHIKEY": "RJEDYAFWGILHRM-SECBINFHSA-N" + "SMILES": "N1C[C@@H](O[C@H](C)C1)C(=O)O", + "INCHIKEY": "PTEJYZZFUJQPJK-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "N_333trifluoropropyl-G", - "FULL_NAME": "(3,3,3-trifluoropropyl)glycine", - "IUPAC_CONDENSED": "3,3,3-trifluoropropyl-Gly", - "IUPAC": "2-((3,3,3-trifluoropropyl)amino)acetic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_6Me_2R_6S", + "FULL_NAME": "(2R,6S)-6-methylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(6-Me,2R,6S)", + "IUPAC": "(2R,6S)-6-methylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 171.11800000000002, - "LOGP": 0.6130000000000001, - "TPSA": 49.33, - "POPULARITY": 9.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N(CCC(F)(F)F)CC(=O)O", - "INCHIKEY": "KCQRFKWRWFPJPB-UHFFFAOYSA-N" + "SMILES": "N1C[C@@H](O[C@@H](C)C1)C(=O)O", + "INCHIKEY": "PTEJYZZFUJQPJK-CRCLSJGQSA-N" }, { - "PQ_SYMBOL": "Phe_35diF_4OMe", - "FULL_NAME": "(S)-2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3,5-diF,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_6Me_2S_6R", + "FULL_NAME": "(2S,6R)-6-Methylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(6-Me,2S,6R)", + "IUPAC": "(2S,6R)-6-methylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 231.19799999999998, - "LOGP": 0.9278, - "TPSA": 72.55, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)c(OC)c(F)c1))C(=O)O", - "INCHIKEY": "CWCYNBXXDKLYGK-QMMMGPOBSA-N" + "SMILES": "N1C[C@H](O[C@H](C)C1)C(=O)O", + "INCHIKEY": "PTEJYZZFUJQPJK-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Phe_3Cl_5CN", - "FULL_NAME": "(S)-2-amino-3-(3-chloro-5-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Cl,5-CN)", - "IUPAC": "(2S)-2-amino-3-(3-chloro-5-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_6Me_2S_6S", + "FULL_NAME": "(2S,6S)-6-Methylmorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(6-Me,2S,6S)", + "IUPAC": "(2S,6S)-6-methylmorpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 224.647, - "LOGP": 1.16608, - "TPSA": 87.11, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 4.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(Cl)cc(C#N)c1))C(=O)O", - "INCHIKEY": "OLWLLUIKXILTAR-VIFPVBQESA-N" + "SMILES": "N1C[C@H](O[C@@H](C)C1)C(=O)O", + "INCHIKEY": "PTEJYZZFUJQPJK-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "2Pal_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4-aminopyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "2Pal(4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-aminopyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_R", + "FULL_NAME": "(R)-Morpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(R)", + "IUPAC": "(2R)-morpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 181.19499999999996, - "LOGP": -0.38180000000000064, - "TPSA": 102.23, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 131.131, + "LOGP": -0.9406000000000001, + "TPSA": 58.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(N)ccn1))C(=O)O", - "INCHIKEY": "OEMKPBDAUUIRBT-ZETCQYMHSA-N" + "SMILES": "N1C[C@@H](OCC1)C(=O)O", + "INCHIKEY": "FYCRNRZIEVLZDO-SCSAIBSYSA-N" }, { - "PQ_SYMBOL": "Phe_26diiPr", - "FULL_NAME": "(S)-2-amino-3-(2,6-diisopropylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2,6-diiPr)", - "IUPAC": "(2S)-2-amino-3-(2,6-bis(propan-2-yl)phenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-2-CO2H_S", + "FULL_NAME": "(S)-morpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-2-CO2H(S)", + "IUPAC": "(2S)-morpholine-2-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 249.35399999999996, - "LOGP": 2.8878000000000013, - "TPSA": 63.32000000000001, - "POPULARITY": 3.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 131.131, + "LOGP": -0.9406000000000001, + "TPSA": 58.56, + "POPULARITY": 9.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(cccc1C(C)C)C(C)C))C(=O)O", - "INCHIKEY": "YDMAGWQQPAPUMK-AWEZNQCLSA-N" + "SMILES": "N1C[C@H](OCC1)C(=O)O", + "INCHIKEY": "FYCRNRZIEVLZDO-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "Phe_2OCF3_5NO2", - "FULL_NAME": "(S)-2-amino-3-(5-nitro-2-(trifluoromethoxy)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OCF3,5-NO2)", - "IUPAC": "(2S)-2-amino-3-(5-nitro-2-((trifluoromethyl)oxy)phenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-3-CO2H_2Me_2R_3S", + "FULL_NAME": "(2R,3S)-2-methylmorpholine-3-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-3-CO2H(2-Me,2R,3S)", + "IUPAC": "(2R,3S)-2-methylmorpholine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 294.18499999999995, - "LOGP": 1.4478, - "TPSA": 115.69000000000001, - "POPULARITY": 2.2, + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 5.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1OC(F)(F)F)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "MYHGAVZFZLMLIP-ZETCQYMHSA-N" + "SMILES": "N1[C@@H]([C@H](OCC1)C)C(=O)O", + "INCHIKEY": "FTVXLBDGIPTBCP-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Tyr_3Cbz", - "FULL_NAME": "(S)-2-amino-3-(3-((benzyloxy)carbonyl)-4-hydroxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Tyr(3-Cbz)", - "IUPAC": "(2S)-2-amino-3-(3-(benzyloxyformyl)-4-hydroxyphenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-3-CO2H_2Me_2S_3R", + "FULL_NAME": "(2S,3R)-2-methylmorpholine-3-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-3-CO2H(2-Me,2S,3R)", + "IUPAC": "(2S,3R)-2-methylmorpholine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 315.325, - "LOGP": 1.7036, - "TPSA": 109.85000000000001, - "POPULARITY": 3.1, + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(O)c(c1)C(=O)OCc2(ccccc2)))C(=O)O", - "INCHIKEY": "PLPGAKWCWRPBGY-AWEZNQCLSA-N" + "SMILES": "N1[C@H]([C@@H](OCC1)C)C(=O)O", + "INCHIKEY": "FTVXLBDGIPTBCP-CRCLSJGQSA-N" }, { - "PQ_SYMBOL": "Ala_indan2yl", - "FULL_NAME": "(S)-2-amino-3-(2,3-dihydro-1H-inden-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(indan-2-yl)", - "IUPAC": "(2S)-2-amino-3-(indan-2-yl)propanoic acid", + "PQ_SYMBOL": "morpholine-3-CO2H_5Me_3R_5R", + "FULL_NAME": "(3R,5R)-5-methylmorpholine-3-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-3-CO2H(5-Me,3R,5R)", + "IUPAC": "(3R,5R)-5-methylmorpholine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 205.25699999999998, - "LOGP": 1.2034, - "TPSA": 63.32000000000001, - "POPULARITY": 3.9, + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC2(Cc1(ccccc1C2)))C(=O)O", - "INCHIKEY": "SJDOJKYZOIOVSC-NSHDSACASA-N" + "SMILES": "N1[C@H](COC[C@H]1C)C(=O)O", + "INCHIKEY": "GGBFJECGJQKNBL-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_6Cl", - "FULL_NAME": "(S)-2-amino-3-(2-chloro-6-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,6-Cl)", - "IUPAC": "(2S)-2-amino-3-(2-chloro-6-methylphenyl)propanoic acid", + "PQ_SYMBOL": "morpholine-3-CO2H_5Me_3S_5S", + "FULL_NAME": "(3S,5S)-5-Methylmorpholine-3-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-3-CO2H(5-Me,3S,5S)", + "IUPAC": "(3S,5S)-5-methylmorpholine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.66399999999996, - "LOGP": 1.6028200000000004, - "TPSA": 63.32000000000001, - "POPULARITY": 3, 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-0.009700000000000097, + "TPSA": 58.56, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)c(N)c(C)c1))C(=O)O", - "INCHIKEY": "MMXFOJSYRDUIKR-VIFPVBQESA-N" + "SMILES": "N1[C@@H](CO[C@H](C1)C(F)(F)F)C(=O)O", + "INCHIKEY": "TUSDITNANYMPPH-IUYQGCFVSA-N" }, { - "PQ_SYMBOL": "3Pal_5CF3_6NH2", - "FULL_NAME": "(S)-2-amino-3-(6-amino-5-(trifluoromethyl)pyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(5-CF3,6-NH2)", - "IUPAC": "(2S)-2-amino-3-(6-amino-5-(trifluoromethyl)pyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "morpholine-3-CO2H_6Me_3R_6R", + "FULL_NAME": "(3R,6R)-6-Methylmorpholine-3-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-3-CO2H(6-Me,3R,6R)", + "IUPAC": "(3R,6R)-6-methylmorpholine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 249.19199999999998, - "LOGP": 0.6369999999999998, - "TPSA": 102.23, - "POPULARITY": 2.2, + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + 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"N[C@@H](Cc1(cc(Cl)cc(c1)C(=O)O))C(=O)O", - "INCHIKEY": "IAJWCTSYVHNICS-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](CO[C@H](C)C1)C(=O)O", + "INCHIKEY": "BIOFPDNBUUHVRE-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_4F", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,4-F)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "morpholine-3-CO2H_6Me_3S_6S", + "FULL_NAME": "(3S,6S)-6-Methylmorpholine-3-carboxylic acid", + "IUPAC_CONDENSED": "morpholine-3-CO2H(6-Me,3S,6S)", + "IUPAC": "(3S,6S)-6-methylmorpholine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.19099999999997, - "LOGP": 0.47829999999999984, - "TPSA": 100.62000000000002, - "POPULARITY": 2.6, + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.5521000000000005, + "TPSA": 58.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(F)cc1C(=O)O))C(=O)O", - "INCHIKEY": "MHFWLJNSUNHNTN-QMMMGPOBSA-N" + "SMILES": "N1[C@@H](CO[C@@H](C)C1)C(=O)O", + "INCHIKEY": "BIOFPDNBUUHVRE-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Ala_1Meindazolyl", - "FULL_NAME": "(S)-2-amino-3-(1-methyl-1H-indazol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(1-Me-indazolyl)", - "IUPAC": "(2S)-2-amino-3-(1-methyl-1H-indazol-5-yl)propanoic acid", + "PQ_SYMBOL": "morpholine-3-CO2H_S", + "FULL_NAME": "(S)-3-carboxymorpholine", + "IUPAC_CONDENSED": "morpholine-3-CO2H(S)", + "IUPAC": "(3S)-morpholine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 219.24399999999997, - "LOGP": 0.5276999999999998, - "TPSA": 81.14, - "POPULARITY": 3.1, + "ANALOG": "Pro", + "MOL_WT": 131.131, + "LOGP": -0.9406000000000001, + "TPSA": 58.56, + "POPULARITY": 12.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(c(cnn1C)c2)))C(=O)O", - "INCHIKEY": "RWMLDOJQANZKGI-VIFPVBQESA-N" + "SMILES": "N1[C@@H](COCC1)C(=O)O", + "INCHIKEY": "JUNOWSHJELIDQP-BYPYZUCNSA-N" }, { - "PQ_SYMBOL": "bAla_2ROH_3RPh_2CF3", - "FULL_NAME": "(2R,3R)-3-amino-2-hydroxy-3-(2-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "bAla(2R-OH,3R-Ph(2-CF3))", - "IUPAC": "(2R,3R)-3-amino-2-hydroxy-3-(2-(trifluoromethyl)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", + "PQ_SYMBOL": "morpholinoacetyl", + "FULL_NAME": "4-Morpholineacetic Acid", + "IUPAC_CONDENSED": "morpholinoacetyl", + "IUPAC": "2-(morpholin-4-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 249.18799999999996, - "LOGP": 1.1507, - "TPSA": 83.55, - "POPULARITY": 2.6, + "MOL_WT": 145.158, + "LOGP": -0.5968000000000002, + "TPSA": 49.769999999999996, + "POPULARITY": 24.0, + "PROTECTED": "FALSE", + "SMILES": "O1CCN(CC1)CC(=O)O", + "INCHIKEY": "VIWZVFVJPXTXPA-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "morpholinocarbonyl-Leu", + "FULL_NAME": "(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoic acid", + "IUPAC_CONDENSED": "morpholinocarbonyl-Leu", + "IUPAC": "(2S)-4-methyl-2-(morpholin-4-ylcarbonylamino)pentanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 244.29099999999997, + "LOGP": 0.5274999999999996, + "TPSA": 78.87, + "POPULARITY": 7.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](c1(ccccc1C(F)(F)F))[C@@H](O)C(=O)O", - "INCHIKEY": "YIGYZBFRVLGTOV-HTQZYQBOSA-N" + "SMILES": "O1CCN(CC1)C(=O)N[C@@H](CC(C)C)C(=O)O", + "INCHIKEY": "NZMAANDPAHYSGM-VIFPVBQESA-N" }, { - "PQ_SYMBOL": "3Pal_2CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)picolinic acid", - "IUPAC_CONDENSED": "3Pal(2-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)pyridine-2-carboxylic acid", + "PQ_SYMBOL": "nTyr", + "FULL_NAME": "4-Hydroxyphenylglycine, Oxfenicine", + "IUPAC_CONDENSED": "nTyr", + "IUPAC": "(2S)-2-amino-2-(4-hydroxyphenyl)acetic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.18899999999996, - "LOGP": -0.2658000000000001, - "TPSA": 113.51, - "POPULARITY": 2.5, + "ANALOG": "X", + "MOL_WT": 167.16399999999996, + "LOGP": 0.4766, + "TPSA": 83.55, + "POPULARITY": 25.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccnc1C(=O)O))C(=O)O", - "INCHIKEY": "FCANCHBPBMZGSN-LURJTMIESA-N" + "SMILES": "N[C@@H](c1(ccc(O)cc1))C(=O)O", + "INCHIKEY": "LJCWONGJFPCTTL-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_3OBn", - "FULL_NAME": "(S)-2-amino-3-(3-((benzyloxy)methyl)-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,3-OBn)", - "IUPAC": "(2S)-2-amino-3-(3-(benzyloxymethyl)-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "octahydrocyclopentabpyrrole2S3aS6aS-2-CO2H", + "FULL_NAME": "(2s,3as,6as)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid", + "IUPAC_CONDENSED": "octahydrocyclopenta[b]pyrrole(2S,3aS,6aS)-2-CO2H", + "IUPAC": "(1S,3S,5S)-2-azabicyclo[3.3.0]octane-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 299.37, - "LOGP": 2.666220000000001, - "TPSA": 72.55, - "POPULARITY": 2.3, + "ANALOG": "Pro", + "MOL_WT": 155.197, + "LOGP": 0.6015999999999997, + "TPSA": 49.33, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cccc(COCc1(ccccc1))c2C))C(=O)O", - "INCHIKEY": "PZHWTQRJJDVPKO-KRWDZBQOSA-N" + "SMILES": "N1[C@@H](C[C@@H]2(CCC[C@H]12))C(=O)O", + "INCHIKEY": "OQHKEWIEKYQINX-ACZMJKKPSA-N" }, { - "PQ_SYMBOL": "Phe_2F_4Me", - "FULL_NAME": "(S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,4-Me)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "octahydrocyclopropa34pyrrolo35-bpyrazine1aS4S6aR7aS-4-CO2H", + "FULL_NAME": "(1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid", + "IUPAC_CONDENSED": "octahydrocyclopropa[3,4]pyrrolo[3,5-b]pyrazine(1aS,4S,6aR,7aS)-4-CO2H", + "IUPAC": "(2S,4S,6R,9S)-1,8-diazatricyclo[4.4.0.0^{2,4}]decane-9-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 182.22299999999998, + "LOGP": -0.49440000000000023, + "TPSA": 52.57000000000001, + "POPULARITY": 1.2, + "PROTECTED": "FALSE", + "SMILES": "N1[C@@H](CN3([C@@H](C1)C[C@@H]2(C[C@@H]23)))C(=O)O", + "INCHIKEY": "RLXWDLCPQAWTPR-NGJRWZKOSA-N" + }, + { + "PQ_SYMBOL": "oxan-2-yl_4amino_Ac", + "FULL_NAME": "2-(4-Aminooxan-2-yl)acetic acid", + "IUPAC_CONDENSED": "oxan-2-yl(4-amino)Ac", + "IUPAC": "2-(4-amino-oxan-2-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999995, - "LOGP": 1.0885200000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 4.9, + "CLASS": "delta", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.03260000000000046, + "TPSA": 72.55, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)cc1F))C(=O)O", - "INCHIKEY": "ZWMXOQFVRKESMD-VIFPVBQESA-N" + "SMILES": "NC1CC(OCC1)CC(=O)O", + "INCHIKEY": "NYLDYIWBAGCYDN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_3F", - "FULL_NAME": "(S)-2-amino-3-(3-fluoro-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,3-F)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "oxan-4-yl_4aminomethyl_Ac", + "FULL_NAME": "2H-Pyran-4-acetic acid, 4-(aminomethyl)tetrahydro-", + "IUPAC_CONDENSED": "oxan-4-yl(4-aminomethyl)Ac", + "IUPAC": "2-(4-(aminomethyl)-oxan-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.0885200000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3.4, + "CLASS": "gamma", + "ANALOG": "Ser", + "MOL_WT": 173.212, + "LOGP": 0.21659999999999963, + "TPSA": 72.55, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(F)c1C))C(=O)O", - "INCHIKEY": "GTXNGJQJNNNKGD-VIFPVBQESA-N" + "SMILES": "NCC1(CCOCC1)CC(=O)O", + "INCHIKEY": "DMBZPJRQJHDESH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3NO2_4OMe", - "FULL_NAME": "(S)-2-amino-3-(4-methoxy-3-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-NO2,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(4-methoxy-3-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "oxazolidine4S-4-CO2H", + "FULL_NAME": "(S)-oxazolidine-4-carboxylic acid", + "IUPAC_CONDENSED": "oxazolidine(4S)-4-CO2H", + "IUPAC": "(4S)-1,3-oxazolidine-4-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 240.21499999999997, - "LOGP": 0.5578000000000001, - "TPSA": 115.69000000000001, - "POPULARITY": 4.2, + "ANALOG": "Pro", + "MOL_WT": 117.10399999999998, + "LOGP": -0.9831000000000001, + "TPSA": 58.56, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)c(c1)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "MZNPRACFHIBIGU-ZETCQYMHSA-N" + "SMILES": "N1[C@@H](COC1)C(=O)O", + "INCHIKEY": "XFZIPCXDWCWTCH-VKHMYHEASA-N" }, { - "PQ_SYMBOL": "Ala_triazolopyridinyl", - "FULL_NAME": "(S)-3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Ala(triazolopyridinyl)", - "IUPAC": "(2S)-2-amino-3-(1,7,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)propanoic acid", + "PQ_SYMBOL": "oxolan-3-yl_3amino_Ac", + "FULL_NAME": "2-(3-Aminooxolan-3-yl)acetic acid", + "IUPAC_CONDENSED": "oxolan-3-yl(3-amino)Ac", + "IUPAC": "2-(3-aminooxolan-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 206.20499999999998, - "LOGP": -0.3163000000000003, - "TPSA": 93.51, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "Ser", + "MOL_WT": 145.15800000000002, + "LOGP": -0.42110000000000053, + "TPSA": 72.55, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(ncnn1c2)))C(=O)O", - "INCHIKEY": "BOPYRCRTQDXTKX-ZETCQYMHSA-N" + "SMILES": "NC1(CCOC1)CC(=O)O", + "INCHIKEY": "OJYRALLYAPWPTP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_2OPr", - "FULL_NAME": "(S)-2-amino-3-(2-propoxypyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-OPr)", - "IUPAC": "(2S)-2-amino-3-(2-propoxypyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "oxolan-3-yl_4amino_Ac", + "FULL_NAME": "2-(4-Aminooxolan-3-yl)acetic acid", + "IUPAC_CONDENSED": "oxolan-3-yl(4-amino)Ac", + "IUPAC": "2-(4-aminooxolan-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 224.25999999999993, - "LOGP": 0.8248, - "TPSA": 85.44000000000001, - "POPULARITY": 2.9, + "CLASS": "gamma", + "ANALOG": "Ser", + "MOL_WT": 145.15800000000002, + "LOGP": -0.5652000000000004, + "TPSA": 72.55, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccnc1OCCC))C(=O)O", - "INCHIKEY": "BUTDKPQQVPOQEL-VIFPVBQESA-N" + "SMILES": "NC1C(COC1)CC(=O)O", + "INCHIKEY": "MZWWCBZVGFLXKA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_4Pr", - "FULL_NAME": "(S)-2-amino-3-(4'-propyl-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(4-Pr))", - "IUPAC": "(2S)-2-amino-3-(4-(4-propylphenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "oxolan-3-yl_5aminomethyl_Ac", + "FULL_NAME": "2-[5-(Aminomethyl)oxolan-3-yl]acetic acid", + "IUPAC_CONDENSED": "oxolan-3-yl(5-aminomethyl)Ac", + "IUPAC": "2-(5-(aminomethyl)oxolan-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 283.371, - "LOGP": 3.2605000000000013, - "TPSA": 63.32000000000001, - "POPULARITY": 4.6, + "CLASS": "epsilon", + "ANALOG": "Ser", + "MOL_WT": 159.185, + "LOGP": -0.17510000000000053, + "TPSA": 72.55, + "POPULARITY": 5.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccc(cc2)CCC)))C(=O)O", - "INCHIKEY": "ZKXHZKIBVJODSY-KRWDZBQOSA-N" + "SMILES": "NCC1CC(CO1)CC(=O)O", + "INCHIKEY": "GVPBPGUPXLOORE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_2Cl", - "FULL_NAME": "(S)-2-amino-3-(2'-chloro-[1,1'-biphenyl]-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(2-Cl))", - "IUPAC": "(2S)-2-amino-3-(4-(2-chlorophenyl)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 275.735, - "LOGP": 2.961400000000001, - "TPSA": 63.32000000000001, - "POPULARITY": 4.3, + "PQ_SYMBOL": "phthalimidoacetyl", + "FULL_NAME": "2-(1,3-dioxoisoindol-2-yl)acetic acid", + "IUPAC_CONDENSED": "phthalimidoacetyl", + "IUPAC": "2-(7,9-dioxo-8-azabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 205.16899999999998, + "LOGP": 0.3672, + "TPSA": 74.68, + "POPULARITY": 14.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2Cl)))C(=O)O", - "INCHIKEY": "UHZXKTIUPOTGKP-AWEZNQCLSA-N" + "SMILES": "c2cc1C(=O)N(C(=O)c1cc2)CC(=O)O", + "INCHIKEY": "WQINSVOOIJDOLJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2CF3_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4-chloro-2-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CF3,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-2-(trifluoromethyl)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 267.63399999999996, - "LOGP": 2.3132, - "TPSA": 63.32000000000001, - "POPULARITY": 2.7, + "PQ_SYMBOL": "piperazino4-CH2CO2Hacetyl", + "FULL_NAME": "2-[4-(carboxymethyl)piperazin-1-yl]acetic acid", + "IUPAC_CONDENSED": "piperazino(4-CH2CO2H)acetyl", + "IUPAC": "2-(4-(2-hydroxy-2-oxoethyl)piperazin-1-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 202.20999999999998, + "LOGP": -1.2267999999999981, + "TPSA": 81.08, + "POPULARITY": 7.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1C(F)(F)F))C(=O)O", - "INCHIKEY": "RXPDRKOMXKBBBM-QMMMGPOBSA-N" + "SMILES": "OC(=O)CN1CCN(CC1)CC(=O)O", + "INCHIKEY": "JERMFLFKXHHROS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Thr_allyl", - "FULL_NAME": "O-allyl-L-threonine", - "IUPAC_CONDENSED": "Thr(allyl)", - "IUPAC": "(2S,3R)-2-amino-3-((prop-2-en-1-yl)oxy)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 159.185, - "LOGP": -0.01060000000000022, - "TPSA": 72.55, - "POPULARITY": 5.4, + "PQ_SYMBOL": "piperazino_4Bn", + "FULL_NAME": "1-Benzylpiperazine", + "IUPAC_CONDENSED": "piperazino(4-Bn)", + "IUPAC": "1-benzylpiperazine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 176.263, + "LOGP": 1.0917999999999994, + "TPSA": 15.27, + "POPULARITY": 16.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](OCC=C)C)C(=O)O", - "INCHIKEY": "DSQHMLACRFGVEJ-RITPCOANSA-N" + "SMILES": "N2CCN(CC2)Cc1ccccc1", + "INCHIKEY": "IQXXEPZFOOTTBA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_2CN", - "FULL_NAME": "(S)-2-amino-3-(2-cyanopyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-CN)", - "IUPAC": "(2S)-2-amino-3-(2-(nitrilomethyl)pyridin-3-yl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 191.18999999999997, - "LOGP": -0.09232000000000001, - "TPSA": 100, - "POPULARITY": 2.7, + "PQ_SYMBOL": "piperazinoacetyl", + "FULL_NAME": "2-piperazin-1-ylacetic acid", + "IUPAC_CONDENSED": "piperazinoacetyl", + "IUPAC": "2-(piperazin-1-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 144.174, + "LOGP": -1.0237999999999992, + "TPSA": 52.57000000000001, + "POPULARITY": 16.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccnc1C#N))C(=O)O", - "INCHIKEY": "QZOMLJIJFFBNPC-ZETCQYMHSA-N" + "SMILES": "N1CCN(CC1)CC(=O)O", + "INCHIKEY": "WRJZKSHNBALIGH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_4NH2", - "FULL_NAME": "(S)-2-amino-3-(4-aminopyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(4-NH2)", - "IUPAC": "(2S)-2-amino-3-(4-aminopyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "piperidin-3-ylAc", + "FULL_NAME": "3-Piperidineacetic acid", + "IUPAC_CONDENSED": "piperidin-3-ylAc", + "IUPAC": "2-(piperidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 181.19499999999996, - "LOGP": -0.3818000000000002, - "TPSA": 102.23, - "POPULARITY": 3.4, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 11.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnccc1N))C(=O)O", - "INCHIKEY": "MAKIXRNAHYESGF-ZETCQYMHSA-N" + "SMILES": "N1CC(CCC1)CC(=O)O", + "INCHIKEY": "WKXRHAACRPUBIC-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3F_5CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-5-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(3-F,5-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "piperidin-3-ylAc_22diF", + "FULL_NAME": "2,2-Difluoro-2-(piperidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-3-ylAc(2,2-diF)", + "IUPAC": "2,2-difluoro-2-(piperidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.19099999999997, - "LOGP": 0.47829999999999984, - "TPSA": 100.62000000000002, - "POPULARITY": 2.7, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 179.166, + "LOGP": 0.7059, + "TPSA": 49.33, + "POPULARITY": 3.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)cc(c1)C(=O)O))C(=O)O", - "INCHIKEY": "RHWVTHNAUZJWKU-QMMMGPOBSA-N" + "SMILES": "N1CC(CCC1)C(F)(F)C(=O)O", + "INCHIKEY": "RNQWONMXDVCHSO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrimid4yl_6SMe", - "FULL_NAME": "(S)-2-amino-3-(6-(methylthio)pyrimidin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrimid-4-yl(6-SMe))", - "IUPAC": "(2S)-2-amino-3-(6-(methylsulfanyl)pyrimidin-4-yl)propanoic acid", + "PQ_SYMBOL": "piperidin-3-ylAc_22diMe", + "FULL_NAME": "2-Methyl-2-(piperidin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "piperidin-3-ylAc(2,2-diMe)", + "IUPAC": "2-methyl-2-(piperidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 213.26199999999997, - "LOGP": 0.1529000000000002, - "TPSA": 89.10000000000001, - "POPULARITY": 2.2, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 171.24, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ncn1)SC))C(=O)O", - "INCHIKEY": "NDAGRIIWLZEAIH-LURJTMIESA-N" + "SMILES": "N1CC(CCC1)C(C)(C)C(=O)O", + "INCHIKEY": "ZMIONHLHHCOZBE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_quinolin6yl_2Me", - "FULL_NAME": "(S)-2-amino-3-(2-methylquinolin-6-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(quinolin-6-yl(2-Me))", - "IUPAC": "(2S)-2-amino-3-(2-methylquinolin-6-yl)propanoic acid", + "PQ_SYMBOL": "piperidin-3-yl_3CN_Pr", + "FULL_NAME": "3-(3-Cyanopiperidin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "piperidin-3-yl(3-CN)Pr", + "IUPAC": "3-(3-(nitrilomethyl)piperidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 230.267, - "LOGP": 1.4976200000000002, - "TPSA": 76.21, - "POPULARITY": 5.1, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 182.22299999999998, + "LOGP": 0.74458, + "TPSA": 73.12, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(nc(C)ccc1c2)))C(=O)O", - "INCHIKEY": "VTHJEFJVDSNDCV-NSHDSACASA-N" + "SMILES": "N1CC(C#N)(CCC1)CCC(=O)O", + "INCHIKEY": "UPNJAASXOUTHHW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_4CO2H", - "FULL_NAME": "(S)-4-(2-amino-2-carboxyethyl)-3-methylbenzoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,4-CO2H)", - "IUPAC": "4-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-methylbenzene-1-carboxylic acid", + "PQ_SYMBOL": "piperidin-3-yl_3OH_Ac", + "FULL_NAME": "2-(3-Hydroxypiperidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-3-yl(3-OH)Ac", + "IUPAC": "2-(3-hydroxypiperidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999995, - "LOGP": 0.64762, - "TPSA": 100.62000000000002, - "POPULARITY": 2.9, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.42440000000000083, + "TPSA": 69.56, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1C)C(=O)O))C(=O)O", - "INCHIKEY": "BCCNJCIBDRJGPB-VIFPVBQESA-N" + "SMILES": "N1CC(O)(CCC1)CC(=O)O", + "INCHIKEY": "JUWWLOHRRDUFPX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid2yl_6Me", - "FULL_NAME": "(S)-2-amino-3-(6-methylpyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-2-yl(6-Me))", - "IUPAC": "(2S)-2-amino-3-(6-methylpyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "piperidin-3R-ylAc", + "FULL_NAME": "2-[(3R)-piperidin-3-yl]acetic acid", + "IUPAC_CONDENSED": "piperidin-3R-ylAc", + "IUPAC": "2-((3R)-piperidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 180.20699999999997, - "LOGP": 0.3444200000000001, - "TPSA": 76.21, - "POPULARITY": 4.7, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 11.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C)n1))C(=O)O", - "INCHIKEY": "QNUVTERAUDHHKC-QMMMGPOBSA-N" + "SMILES": "N1C[C@H](CCC1)CC(=O)O", + "INCHIKEY": "WKXRHAACRPUBIC-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "Phe_2NO2_4CF3", - "FULL_NAME": "(S)-2-amino-3-(2-nitro-4-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NO2,4-CF3)", - "IUPAC": "(2S)-2-amino-3-(2-nitro-4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-3R-ylPr", + "FULL_NAME": "3-[(3R)-piperidin-3-yl]propanoic acid", + "IUPAC_CONDENSED": "piperidin-3R-ylPr", + "IUPAC": "3-((3R)-piperidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 278.1859999999999, - "LOGP": 1.568, - "TPSA": 106.46, - "POPULARITY": 2.6, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 157.21300000000002, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 10.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1[N+](=O)[O-])C(F)(F)F))C(=O)O", - "INCHIKEY": "PJILYQVCCFLYSL-ZETCQYMHSA-N" + "SMILES": "N1C[C@H](CCC1)CCC(=O)O", + "INCHIKEY": "FCDZOPQSMGHRMK-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_6CO2H", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-3-methylbenzoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,6-CO2H)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-3-methylbenzene-1-carboxylic acid", + "PQ_SYMBOL": "piperidin-3S-ylAc", + "FULL_NAME": "2-[(3S)-piperidin-3-yl]acetic acid", + "IUPAC_CONDENSED": "piperidin-3S-ylAc", + "IUPAC": "2-((3S)-piperidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999995, - "LOGP": 0.64762, - "TPSA": 100.62000000000002, - "POPULARITY": 2.7, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 11.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(c(C)cccc1C(=O)O))C(=O)O", - "INCHIKEY": "KBMVPHFGZCASFJ-VIFPVBQESA-N" + "SMILES": "N1C[C@@H](CCC1)CC(=O)O", + "INCHIKEY": "WKXRHAACRPUBIC-LURJTMIESA-N" }, { - "PQ_SYMBOL": "Phe_4pyrid4yl", - "FULL_NAME": "(S)-2-amino-3-(4-(pyridin-4-yl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-pyrid-4-yl)", - "IUPAC": "(2S)-2-amino-3-(4-(pyridin-4-yl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-3S-ylPr", + "FULL_NAME": "3-[(3S)-3-piperidyl]propanoic acid", + "IUPAC_CONDENSED": "piperidin-3S-ylPr", + "IUPAC": "3-((3S)-piperidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 242.278, - "LOGP": 1.703, - "TPSA": 76.21, - "POPULARITY": 6.3, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 157.21300000000002, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 14.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccncc2)))C(=O)O", - "INCHIKEY": "VLCKOHYUPSSERC-ZDUSSCGKSA-N" + "SMILES": "N1C[C@@H](CCC1)CCC(=O)O", + "INCHIKEY": "FCDZOPQSMGHRMK-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_2F_3CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-2-fluorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-F,3-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-2-fluorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "piperidin-4-yl4-OHAc_22diF", + "FULL_NAME": "2,2-Difluoro-2-(4-hydroxypiperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-yl(4-OH)Ac(2,2-diF)", + "IUPAC": "2,2-difluoro-2-(4-hydroxypiperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 227.19099999999995, - "LOGP": 0.47829999999999984, - "TPSA": 100.62000000000002, - "POPULARITY": 2.4, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 195.16499999999996, + "LOGP": -0.17919999999999986, + "TPSA": 69.56, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C(=O)O)c1F))C(=O)O", - "INCHIKEY": "PKQPSDBAYBMTBJ-ZETCQYMHSA-N" + "SMILES": "N1CCC(O)(CC1)C(F)(F)C(=O)O", + "INCHIKEY": "ARMPKEDTYPCZSW-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3CH2CN", - "FULL_NAME": "(S)-2-amino-3-(3-(cyanomethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-CH2CN)", - "IUPAC": "(2S)-2-amino-3-(3-(2-nitriloethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-yl4-OHAc_2OH", + "FULL_NAME": "2-Hydroxy-2-(4-hydroxypiperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-yl(4-OH)Ac(2-OH)", + "IUPAC": "2-hydroxy-2-(4-hydroxypiperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999996, - "LOGP": 0.7070800000000002, - "TPSA": 87.11, - "POPULARITY": 2.8, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 175.184, + "LOGP": -1.4536000000000004, + "TPSA": 89.79, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(c1)CC#N))C(=O)O", - "INCHIKEY": "PZGFLYDKSWHGGV-JTQLQIEISA-N" + "SMILES": "N1CCC(O)(CC1)C(O)C(=O)O", + "INCHIKEY": "GGYWTWKRZZFFHJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_2Meindazolyl", - "FULL_NAME": "(S)-2-amino-3-(2-methyl-2H-indazol-5-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(2-Me-indazolyl)", - "IUPAC": "(2S)-2-amino-3-(8-methyl-7,8-diazabicyclo[4.3.0]nona-1(9),2,4,6-tetraen-3-yl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylAc", + "FULL_NAME": "2-(piperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-ylAc", + "IUPAC": "2-(piperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 219.244, - "LOGP": 0.5276999999999998, - "TPSA": 81.14, - "POPULARITY": 3.1, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 16.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccc1(nn(C)cc1c2)))C(=O)O", - "INCHIKEY": "OUMVLBFOBPVUHK-VIFPVBQESA-N" + "SMILES": "N1CCC(CC1)CC(=O)O", + "INCHIKEY": "YFNOTMRKVGZZNF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3Me_4CF3", - "FULL_NAME": "(S)-2-amino-3-(3-methyl-4-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-Me,4-CF3)", - "IUPAC": "(2S)-2-amino-3-(3-methyl-4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylAc_22diF", + "FULL_NAME": "2,2-Difluoro-2-(piperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-ylAc(2,2-diF)", + "IUPAC": "2,2-difluoro-2-(piperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 247.21599999999995, - "LOGP": 1.96822, - "TPSA": 63.32000000000001, - "POPULARITY": 3.4, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 179.166, + "LOGP": 0.7059, + "TPSA": 49.33, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(c(C)c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "SJYXHXWZZLSPJK-VIFPVBQESA-N" + "SMILES": "N1CCC(CC1)C(F)(F)C(=O)O", + "INCHIKEY": "BTPDZFIFJJXMEH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2EtO2H", - "FULL_NAME": "(S)-2-amino-3-(2-(carboxymethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-EtO2H)", - "IUPAC": "(2S)-2-amino-3-(2-(2-hydroxy-2-oxoethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylAc_22diMe", + "FULL_NAME": "2-Methyl-2-(piperidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylAc(2,2-diMe)", + "IUPAC": "2-methyl-2-(piperidin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999995, - "LOGP": 0.26809999999999967, - "TPSA": 100.62000000000002, - "POPULARITY": 3, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 171.24, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 9.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1CC(=O)O))C(=O)O", - "INCHIKEY": "ZBEOQVHUFQJWCJ-VIFPVBQESA-N" + "SMILES": "N1CCC(CC1)C(C)(C)C(=O)O", + "INCHIKEY": "JVKWPAGLRNGSIO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_3CN", - "FULL_NAME": "(S)-2-amino-3-(3-cyano-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,3-CN)", - "IUPAC": "(2S)-2-amino-3-(2-methyl-3-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylAc_2F", + "FULL_NAME": "2-Fluoro-2-(piperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-ylAc(2-F)", + "IUPAC": "2-fluoro-2-(piperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 204.22899999999996, - "LOGP": 0.8211000000000002, - "TPSA": 87.11, - "POPULARITY": 2.6, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 161.17600000000002, + "LOGP": 0.4087, + "TPSA": 49.33, + "POPULARITY": 4.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(C#N)c1C))C(=O)O", - "INCHIKEY": "XZJZFMBGBINFEQ-JTQLQIEISA-N" + "SMILES": "N1CCC(CC1)C(F)C(=O)O", + "INCHIKEY": "QAIAGJYPQQYENU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "aMePhe_3F", - "FULL_NAME": "(S)-2-amino-3-(3-fluorophenyl)-2-methylpropanoic acid", - "IUPAC_CONDENSED": "aMePhe(3-F)", - "IUPAC": "(2S)-2-amino-2-((3-fluorophenyl)methyl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylAc_2Me", + "FULL_NAME": "2-(Piperidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylAc(2-Me)", + "IUPAC": "2-(piperidin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.1702, - "TPSA": 63.32000000000001, - "POPULARITY": 4.6, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.7066999999999999, + "TPSA": 49.33, + "POPULARITY": 12.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@](C)(Cc1(cccc(F)c1))C(=O)O", - "INCHIKEY": "FQZGACCJFXQSCQ-JTQLQIEISA-N" + "SMILES": "N1CCC(CC1)C(C)C(=O)O", + "INCHIKEY": "ZSFHGXOMOOJAGZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_5CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-4-methylbenzoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,5-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-4-methylbenzene-1-carboxylic acid", + "PQ_SYMBOL": "piperidin-4-ylAc_2OH", + "FULL_NAME": "2-Hydroxy-2-(piperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-ylAc(2-OH)", + "IUPAC": "2-hydroxy-2-(piperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.22799999999995, - "LOGP": 0.64762, - "TPSA": 100.62000000000002, - "POPULARITY": 3.2, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.5685000000000002, + "TPSA": 69.56, + "POPULARITY": 11.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1C)C(=O)O))C(=O)O", - "INCHIKEY": "LFTWZDOHVWZXDQ-VIFPVBQESA-N" + "SMILES": "N1CCC(CC1)C(O)C(=O)O", + "INCHIKEY": "KDBOBQCTMQRDBV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid3yl_4OMe", - "FULL_NAME": "(S)-2-amino-3-(4-methoxypyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-3-yl(4-OMe))", - "IUPAC": "(2S)-2-amino-3-(4-methoxypyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylAc_2OMe", + "FULL_NAME": "2-Methoxy-2-(piperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-ylAc(2-OMe)", + "IUPAC": "2-methoxy-2-(piperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 196.20599999999996, - "LOGP": 0.044599999999999695, - "TPSA": 85.44000000000001, - "POPULARITY": 2.7, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 173.212, + "LOGP": 0.08559999999999962, + "TPSA": 58.56, + "POPULARITY": 11.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cnccc1OC))C(=O)O", - "INCHIKEY": "SAAHEFJIUZRTJT-ZETCQYMHSA-N" + "SMILES": "N1CCC(CC1)C(OC)C(=O)O", + "INCHIKEY": "RKPIWBBFIWZFQI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2OMe_3F", - "FULL_NAME": "(S)-2-amino-3-(3-fluoro-2-methoxyphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OMe,3-F)", - "IUPAC": "(2S)-2-amino-3-(3-fluoro-2-methoxyphenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylPr", + "FULL_NAME": "3-(Piperidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylPr", + "IUPAC": "3-(piperidin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 213.20799999999997, - "LOGP": 0.7887000000000002, - "TPSA": 72.55, - "POPULARITY": 3.1, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 157.21300000000002, + "LOGP": 0.8507999999999998, + "TPSA": 49.33, + "POPULARITY": 13.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc(F)c1OC))C(=O)O", - "INCHIKEY": "DZDIMQMNUOMEAX-QMMMGPOBSA-N" + "SMILES": "N1CCC(CC1)CCC(=O)O", + "INCHIKEY": "AUYQMCCWFNSFGV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_4NO2", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-nitrobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,4-NO2)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-nitrobenzene-1-carboxylic acid", + "PQ_SYMBOL": "piperidin-4-ylPr_22diMe", + "FULL_NAME": "2,2-Dimethyl-3-piperidin-4-ylpropanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylPr(2,2-diMe)", + "IUPAC": "2,2-dimethyl-3-(piperidin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 254.19799999999995, - "LOGP": 0.24739999999999973, - "TPSA": 143.76, - "POPULARITY": 2.5, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 185.267, + "LOGP": 1.4869, + "TPSA": 49.33, + "POPULARITY": 6.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1C(=O)O)[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "BPMVYPRELOSRAS-QMMMGPOBSA-N" + "SMILES": "N1CCC(CC1)CC(C)(C)C(=O)O", + "INCHIKEY": "DYEUAKIFJJCKFT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-aBn4-IPro", - "FULL_NAME": "(2R)-2-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-aBn(4-I)Pro", - "IUPAC": "(2R)-2-((4-iodophenyl)methyl)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "piperidin-4-ylPr_2F", + "FULL_NAME": "2-Fluoro-3-(piperidin-4-yl)propanoicacid", + "IUPAC_CONDENSED": "piperidin-4-ylPr(2-F)", + "IUPAC": "2-fluoro-3-(piperidin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "epsilon", "ANALOG": "Pro", - "MOL_WT": 331.153, - "LOGP": 2.0405, + "MOL_WT": 175.203, + "LOGP": 0.7988, "TPSA": 49.33, - "POPULARITY": 2.6, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N1[C@](CCC1)(Cc2(ccc(I)cc2))C(=O)O", - "INCHIKEY": "CLNWOXRWDCFVOR-GFCCVEGCSA-N" + "SMILES": "N1CCC(CC1)CC(F)C(=O)O", + "INCHIKEY": "ZVDIFWAAFNYXCJ-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "piperidin-4-ylPr_2Me", + "FULL_NAME": "2-Methyl-3-(piperidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylPr(2-Me)", + "IUPAC": "2-((piperidin-4-yl)methyl)propanoic acid", + "TYPE": "Backbone", + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 171.24, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 9.2, + "PROTECTED": "TRUE", + "SMILES": "N1CCC(CC1)CC(C)C(=O)O", + "INCHIKEY": "MVFMEHOBPSVMRI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Gly_bicyclo111pentylmethyl", - "FULL_NAME": "(R)-2-amino-3-(bicyclo[1.1.1]pentan-1-yl)propanoic acid", - "IUPAC_CONDENSED": "D-Gly(bicyclo[1.1.1]pentylmethyl)", - "IUPAC": "(2R)-2-amino-3-(bicyclo[1.1.1]pentan-1-yl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylPr_2Me_2R", + "FULL_NAME": "(2R)-2-methyl-3-piperidin-4-ylpropanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylPr(2-Me,2R)", + "IUPAC": "(2R)-2-((piperidin-4-yl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 155.197, - "LOGP": 0.5884999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 5.2, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 171.24, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC12(CC(C1)C2))C(=O)O", - "INCHIKEY": "IENPWSBMRBJIBM-NAJVVJGSSA-N" + "SMILES": "N1CCC(CC1)C[C@@H](C)C(=O)O", + "INCHIKEY": "MVFMEHOBPSVMRI-SSDOTTSWSA-N" }, { - "PQ_SYMBOL": "Phe_2NO2_4CN", - "FULL_NAME": "(S)-2-amino-3-(4-cyano-2-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NO2,4-CN)", - "IUPAC": "(2S)-2-amino-3-(4-(nitrilomethyl)-2-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylPr_2Me_2S", + "FULL_NAME": "(2S)-2-methyl-3-piperidin-4-ylpropanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylPr(2-Me,2S)", + "IUPAC": "(2S)-2-((piperidin-4-yl)methyl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 235.19899999999998, - "LOGP": 0.42087999999999987, - "TPSA": 130.25, - "POPULARITY": 2.6, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 171.24, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 6.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C#N)cc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "PWAANDSNQHWUET-QMMMGPOBSA-N" + "SMILES": "N1CCC(CC1)C[C@H](C)C(=O)O", + "INCHIKEY": "MVFMEHOBPSVMRI-ZETCQYMHSA-N" }, { - "PQ_SYMBOL": "Phe_43carboxypropyl", - "FULL_NAME": "(S)-4-(4-(2-amino-2-carboxyethyl)phenyl)butanoic acid", - "IUPAC_CONDENSED": "Phe(4-3-carboxypropyl)", - "IUPAC": "4-(4-((2S)-2-amino-3-hydroxy-3-oxopropyl)phenyl)butanoic acid", + "PQ_SYMBOL": "piperidin-4-ylPr_2OH", + "FULL_NAME": "2-Hydroxy-3-(piperidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylPr(2-OH)", + "IUPAC": "2-hydroxy-3-(piperidin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 251.28199999999993, - "LOGP": 1.0483, - "TPSA": 100.62000000000002, - "POPULARITY": 3, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 173.212, + "LOGP": -0.17840000000000034, + "TPSA": 69.56, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)CCCC(=O)O))C(=O)O", - "INCHIKEY": "ALLMRQJXVYBYNT-NSHDSACASA-N" + "SMILES": "N1CCC(CC1)CC(O)C(=O)O", + "INCHIKEY": "USCJUPJSNZEUPO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2CO2H_4Cl", - "FULL_NAME": "(S)-2-(2-amino-2-carboxyethyl)-5-chlorobenzoic acid", - "IUPAC_CONDENSED": "Phe(2-CO2H,4-Cl)", - "IUPAC": "2-((2S)-2-amino-3-hydroxy-3-oxopropyl)-5-chlorobenzene-1-carboxylic acid", + "PQ_SYMBOL": "piperidin-4-ylPr_33diF", + "FULL_NAME": "3,3-Difluoro-3-(piperidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylPr(3,3-diF)", + "IUPAC": "3,3-difluoro-3-(piperidin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 243.646, - "LOGP": 0.9926000000000001, - "TPSA": 100.62000000000002, - "POPULARITY": 2.5, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 193.19299999999998, + "LOGP": 1.0959999999999999, + "TPSA": 49.33, + "POPULARITY": 3.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1C(=O)O))C(=O)O", - "INCHIKEY": "BDZCDSOBQSKUNP-QMMMGPOBSA-N" + "SMILES": "N1CCC(CC1)C(F)(F)CC(=O)O", + "INCHIKEY": "ZMWHBMRKYWVJNF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2OH_5Ph_4CN", - "FULL_NAME": "(S)-2-amino-3-(4'-cyano-4-hydroxy-[1,1'-biphenyl]-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-OH,5-Ph(4-CN))", - "IUPAC": "(2S)-2-amino-3-(2-hydroxy-5-(4-(nitrilomethyl)phenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-ylPr_3Me", + "FULL_NAME": "3-(Piperidin-4-yl)butanoic acid", + "IUPAC_CONDENSED": "piperidin-4-ylPr(3-Me)", + "IUPAC": "3-(piperidin-4-yl)butanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 282.299, - "LOGP": 1.88528, - "TPSA": 107.33999999999999, - "POPULARITY": 2.2, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 171.24, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 7.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1O)c2(ccc(C#N)cc2)))C(=O)O", - "INCHIKEY": "WZHRBHKUVWJWDF-AWEZNQCLSA-N" + "SMILES": "N1CCC(CC1)C(C)CC(=O)O", + "INCHIKEY": "IWWZSCISJMQRGU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2F_4CF3", - "FULL_NAME": "(S)-2-amino-3-(2-fluoro-4-(trifluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-F,4-CF3)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-yl_22diMe_Ac", + "FULL_NAME": "2-(2,2-Dimethylpiperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-yl(2,2-diMe)Ac", + "IUPAC": "2-(2,2-dimethylpiperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 251.17899999999992, - "LOGP": 1.7989000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3.7, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 171.24, + "LOGP": 1.2392999999999998, + "TPSA": 49.33, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1F)C(F)(F)F))C(=O)O", - "INCHIKEY": "OMTZLRBOGCVOEM-QMMMGPOBSA-N" + "SMILES": "N1CCC(CC1(C)C)CC(=O)O", + "INCHIKEY": "CCLXSEBEYQHZPL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Thi_CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)thiophene-2-carboxylic acid", - "IUPAC_CONDENSED": "3Thi(CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)thiophene-2-carboxylic acid", + "PQ_SYMBOL": "piperidin-4-yl_33diF_Ac", + "FULL_NAME": "2-(3,3-Difluoropiperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-yl(3,3-diF)Ac", + "IUPAC": "2-(3,3-difluoropiperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 215.22999999999996, - "LOGP": 0.40070000000000017, - "TPSA": 100.62000000000002, - "POPULARITY": 2.5, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 179.166, + "LOGP": 0.7059000000000002, + "TPSA": 49.33, + "POPULARITY": 4.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccsc1C(=O)O))C(=O)O", - "INCHIKEY": "SWSIMWAQWSITJW-YFKPBYRVSA-N" + "SMILES": "N1CCC(C(F)(F)C1)CC(=O)O", + "INCHIKEY": "IXQAJCDYAJQNSL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "4Pal_2F_5Cl", - "FULL_NAME": "(S)-2-amino-3-(5-chloro-2-fluoropyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-F,5-Cl)", - "IUPAC": "(2S)-2-amino-3-(5-chloro-2-fluoropyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-yl_33diMe_Ac", + "FULL_NAME": "2-(3,3-Dimethylpiperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-yl(3,3-diMe)Ac", + "IUPAC": "2-(3,3-dimethylpiperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 218.61499999999998, - "LOGP": 0.8285, - "TPSA": 76.21, - "POPULARITY": 2.2, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 171.23999999999998, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)ncc1Cl))C(=O)O", - "INCHIKEY": "ZPEBPGXRYWQMSN-LURJTMIESA-N" + "SMILES": "N1CC(C)(C)C(CC1)CC(=O)O", + "INCHIKEY": "IQVJHBAGRXBNEH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Lys_pent4ynoyl", - "FULL_NAME": "N6-(pent-4-ynoyl)-D-lysine", - "IUPAC_CONDENSED": "D-Lys(pent-4-ynoyl)", - "IUPAC": "(2R)-2-amino-6-(but-3-yn-1-ylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "piperidin-4-yl_3Et_3R_4S_Ac", + "FULL_NAME": "2-[(3R,4S)-3-ethylpiperidin-4-yl]acetic acid", + "IUPAC_CONDENSED": "piperidin-4-yl(3-Et,3R,4S)Ac", + "IUPAC": "2-((3R,4S)-3-ethylpiperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 226.27599999999998, - "LOGP": 0.09820000000000079, - "TPSA": 92.42, - "POPULARITY": 3, + "CLASS": "delta", + "ANALOG": "Ala", + "MOL_WT": 171.24, + "LOGP": 1.0967999999999998, + "TPSA": 49.33, + "POPULARITY": 6.7, "PROTECTED": "TRUE", - "SMILES": "C#CCCC(=O)NCCCC[C@@H](N)C(=O)O", - "INCHIKEY": "RYIXPBHBRDRADN-SECBINFHSA-N" + "SMILES": "N1C[C@H](CC)[C@@H](CC1)CC(=O)O", + "INCHIKEY": "KADOSLYSZOBSFM-YUMQZZPRSA-N" }, { - "PQ_SYMBOL": "Lys_pent4ynoyl", - "FULL_NAME": "N6-(pent-4-ynoyl)-L-lysine", - "IUPAC_CONDENSED": "Lys(pent-4-ynoyl)", - "IUPAC": "(2S)-2-amino-6-(but-3-yn-1-ylcarbonylamino)hexanoic acid", + "PQ_SYMBOL": "piperidin-4-yl_4CN_Pr", + "FULL_NAME": "3-(4-Cyanopiperidin-4-yl)propanoic acid", + "IUPAC_CONDENSED": "piperidin-4-yl(4-CN)Pr", + "IUPAC": "3-(4-(nitrilomethyl)piperidin-4-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 226.27599999999998, - "LOGP": 0.09820000000000079, - "TPSA": 92.42, - "POPULARITY": 5, + "CLASS": "epsilon", + "ANALOG": "Pro", + "MOL_WT": 182.22299999999998, + "LOGP": 0.74458, + "TPSA": 73.12, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "C#CCCC(=O)NCCCC[C@H](N)C(=O)O", - "INCHIKEY": "RYIXPBHBRDRADN-VIFPVBQESA-N" + "SMILES": "N1CCC(C#N)(CC1)CCC(=O)O", + "INCHIKEY": "AGGKXGUAQZEQDN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_quinolin8yl", - "FULL_NAME": "(S)-2-amino-3-(quinolin-8-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(quinolin-8-yl)", - "IUPAC": "(2S)-2-amino-3-(2-azabicyclo[4.4.0]deca-1,3,5,7,9-pentaen-10-yl)propanoic acid", + "PQ_SYMBOL": "piperidin-4-yl_4F_Ac", + "FULL_NAME": "2-(4-Fluoropiperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-yl(4-F)Ac", + "IUPAC": "2-(4-fluoropiperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 216.23999999999998, - "LOGP": 1.1892, - "TPSA": 76.21, - "POPULARITY": 5, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 161.17600000000002, + "LOGP": 0.5528, + "TPSA": 49.33, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(cccc1(cccnc12)))C(=O)O", - "INCHIKEY": "IMFYLYWEXLUDKO-JTQLQIEISA-N" + "SMILES": "N1CCC(F)(CC1)CC(=O)O", + "INCHIKEY": "YNWYVUUYVGDJSO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Ala_N3", - "FULL_NAME": "(R)-2-amino-3-azidopropanoic acid", - "IUPAC_CONDENSED": "D-Ala(N3)", - "IUPAC": "(2R)-2-amino-3-azidopropanoic acid", + "PQ_SYMBOL": "piperidin-4-yl_4OH_Ac", + "FULL_NAME": "2-(4-Hydroxypiperidin-4-yl)acetic acid", + "IUPAC_CONDENSED": "piperidin-4-yl(4-OH)Ac", + "IUPAC": "2-(4-hydroxypiperidin-4-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 130.107, - "LOGP": -0.29140000000000016, - "TPSA": 112.08, - "POPULARITY": 5.7, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.4244000000000004, + "TPSA": 69.56, + "POPULARITY": 9.2, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CN=[N+]=[N-])C(=O)O", - "INCHIKEY": "CIFCKCQAKQRJFC-UWTATZPHSA-N" + "SMILES": "N1CCC(O)(CC1)CC(=O)O", + "INCHIKEY": "LOVXIGLSLONCIB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2Bz", - "FULL_NAME": "(S)-2-amino-3-(2-benzoylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Bz)", - "IUPAC": "(2S)-2-amino-3-(2-((phenyl)carbonyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidine-2-CO2H_4MeOMe_2R_4S", + "FULL_NAME": "COC[C@H]1CCN[C@@H](C(=O)O)C1", + "IUPAC_CONDENSED": "piperidine-2-CO2H(4-MeOMe,2R,4S)", + "IUPAC": "(2R,4S)-4-(methoxymethyl)piperidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 269.29999999999995, - "LOGP": 1.872, - "TPSA": 80.39, - "POPULARITY": 3.2, + "ANALOG": "Pro", + "MOL_WT": 173.212, + "LOGP": 0.08559999999999962, + "TPSA": 58.56, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1C(=O)c2(ccccc2)))C(=O)O", - "INCHIKEY": "AVEJZVBCQMMMMG-AWEZNQCLSA-N" + "SMILES": "N1[C@H](C[C@H](CC1)COC)C(=O)O", + "INCHIKEY": "PUNHXVVDFATXRE-NKWVEPMBSA-N" }, { - "PQ_SYMBOL": "Trp_6NO2_Aza", - "FULL_NAME": "(S)-2-amino-3-(6-nitro-1H-indazol-3-yl)propanoic acid", - "IUPAC_CONDENSED": "Trp(6-NO2,Aza)", - "IUPAC": "(2S)-2-amino-3-(6-nitro-1H-indazol-3-yl)propanoic acid", + "PQ_SYMBOL": "piperidine-3-CO2H_3MeOMe", + "FULL_NAME": "3-(Methoxymethyl)piperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-3-CO2H(3-MeOMe)", + "IUPAC": "3-(methoxymethyl)piperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 250.214, - "LOGP": 0.42549999999999955, - "TPSA": 135.14, - "POPULARITY": 2.2, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 173.212, + "LOGP": 0.08719999999999989, + "TPSA": 58.56, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(n[nH]c1(cc(ccc12)[N+](=O)[O-])))C(=O)O", - "INCHIKEY": "VCSXNPSSWYNAGK-ZETCQYMHSA-N" + "SMILES": "N1CC(CCC1)(COC)C(=O)O", + "INCHIKEY": "XBAMEUGXJUVNBY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2NH2_5CO2H", - "FULL_NAME": "(S)-4-amino-3-(2-amino-2-carboxyethyl)benzoic acid", - "IUPAC_CONDENSED": "Phe(2-NH2,5-CO2H)", - "IUPAC": "4-amino-3-((2S)-2-amino-3-hydroxy-3-oxopropyl)benzoic acid", + "PQ_SYMBOL": "piperidine-3-CO2H_44diF", + "FULL_NAME": "4,4-Difluoropiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-3-CO2H(4,4-diF)", + "IUPAC": "4,4-difluoropiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 224.21599999999995, - "LOGP": -0.07860000000000034, - "TPSA": 126.64, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 165.139, + "LOGP": 0.3158, + "TPSA": 49.33, + "POPULARITY": 3.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(ccc1N)C(=O)O))C(=O)O", - "INCHIKEY": "LDJURSVBWRDIII-QMMMGPOBSA-N" + "SMILES": "N1CC(C(F)(F)CC1)C(=O)O", + "INCHIKEY": "KTLZLSOELJHEMZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_2OEt", - "FULL_NAME": "(S)-2-amino-3-(2-ethoxypyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-OEt)", - "IUPAC": "(2S)-2-amino-3-(2-ethoxypyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "piperidine-3-CO2H_44diMe", + "FULL_NAME": "4,4-Dimethylpiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-3-CO2H(4,4-diMe)", + "IUPAC": "4,4-dimethylpiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.23299999999995, - "LOGP": 0.43470000000000003, - "TPSA": 85.44000000000001, - "POPULARITY": 3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.7066999999999999, + "TPSA": 49.33, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccnc1OCC))C(=O)O", - "INCHIKEY": "RNUZXEHMUPMDOG-QMMMGPOBSA-N" + "SMILES": "N1CC(C(C)(C)CC1)C(=O)O", + "INCHIKEY": "CUBYRZGUSVVPJA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4CONH2", - "FULL_NAME": "(S)-2-amino-3-(4-(hydrazinecarbonyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-CONH2)", - "IUPAC": "(2S)-2-amino-3-(4-((hydrazinyl)carbonyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidine-3-CO2H_4NH2_3R_4R", + "FULL_NAME": "rel-(3R,4R)-4-Amino-3-piperidinecarboxylic acid", + "IUPAC_CONDENSED": "piperidine-3-CO2H(4-NH2,3R,4R)", + "IUPAC": "(3R,4R)-4-aminopiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 223.23199999999997, - "LOGP": -0.7554999999999994, - "TPSA": 118.44000000000001, - "POPULARITY": 2.9, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 144.174, + "LOGP": -0.9921999999999997, + "TPSA": 75.35, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(=O)NN))C(=O)O", - "INCHIKEY": "LDXSYIDRRDLLDF-QMMMGPOBSA-N" + "SMILES": "N[C@H]1[C@@H](CNCC1)C(=O)O", + "INCHIKEY": "GIAOPBVWVXJZQO-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "Ala_pyrazolopyridinyl", - "FULL_NAME": "(S)-2-amino-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrazolopyridinyl)", - "IUPAC": "(2S)-2-amino-3-(2,8,9-triazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-5-yl)propanoic acid", + "PQ_SYMBOL": "piperidine-3-CO2H_4NH2_3R_4S", + "FULL_NAME": "(+/-)cis-4-Aminonipecotic acid", + "IUPAC_CONDENSED": "piperidine-3-CO2H(4-NH2,3R,4S)", + "IUPAC": "(3R,4S)-4-aminopiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 206.20499999999998, - "LOGP": -0.08770000000000039, - "TPSA": 104.89, - "POPULARITY": 2.4, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 144.174, + "LOGP": -0.9921999999999997, + "TPSA": 75.35, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(ccnc1([nH]ncc12)))C(=O)O", - "INCHIKEY": "GYCRZNVIRVOGOG-ZETCQYMHSA-N" + "SMILES": "N[C@@H]1[C@@H](CNCC1)C(=O)O", + "INCHIKEY": "GIAOPBVWVXJZQO-UHNVWZDZSA-N" }, { - "PQ_SYMBOL": "Phe_2Me_5F", - "FULL_NAME": "(S)-2-amino-3-(5-fluoro-2-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-Me,5-F)", - "IUPAC": "(2S)-2-amino-3-(5-fluoro-2-methylphenyl)propanoic acid", + "PQ_SYMBOL": "piperidine-3-CO2H_4NH2_3S_4S", + "FULL_NAME": "(3S,4S)-4-aminopiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-3-CO2H(4-NH2,3S,4S)", + "IUPAC": "(3S,4S)-4-aminopiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.0885200000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 4.2, + "CLASS": "beta", + "ANALOG": "X", + "MOL_WT": 144.174, + "LOGP": -0.9921999999999997, + "TPSA": 75.35, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(F)ccc1C))C(=O)O", - "INCHIKEY": "GEAWAECTQJKAAV-VIFPVBQESA-N" + "SMILES": "N[C@@H]1[C@H](CNCC1)C(=O)O", + "INCHIKEY": "GIAOPBVWVXJZQO-WHFBIAKZSA-N" }, { - "PQ_SYMBOL": "Phe_2NH2_5Me", - "FULL_NAME": "(S)-2-amino-3-(2-amino-5-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NH2,5-Me)", - "IUPAC": "(2S)-2-amino-3-(2-amino-5-methylphenyl)propanoic acid", + "PQ_SYMBOL": "piperidine-3-CO2H_55diF", + "FULL_NAME": "5,5-Difluoropiperidine-3-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-3-CO2H(5,5-diF)", + "IUPAC": "5,5-difluoropiperidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.53162, - "TPSA": 89.34, - "POPULARITY": 4.3, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 165.139, + "LOGP": 0.3158, + "TPSA": 49.33, + "POPULARITY": 5.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)ccc1N))C(=O)O", - "INCHIKEY": "YBTVDJJROZMERN-VIFPVBQESA-N" + "SMILES": "N1CC(CC(F)(F)C1)C(=O)O", + "INCHIKEY": "WYXRBEZTQNOEHT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3Pal_2F_5Me", - "FULL_NAME": "(S)-2-amino-3-(2-fluoro-5-methylpyridin-3-yl)propanoic acid", - "IUPAC_CONDENSED": "3Pal(2-F,5-Me)", - "IUPAC": "(2S)-2-amino-3-(2-fluoro-5-methylpyridin-3-yl)propanoic acid", + "PQ_SYMBOL": "piperidine-4-CO2H_22diMe", + "FULL_NAME": "2,2-Dimethylpiperidine-4-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-4-CO2H(2,2-diMe)", + "IUPAC": "2,2-dimethylpiperidine-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 198.19699999999997, - "LOGP": 0.4835199999999999, - "TPSA": 76.21, - "POPULARITY": 2.5, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.8492, + "TPSA": 49.33, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(C)cnc1F))C(=O)O", - "INCHIKEY": "JUCOCSXJVNWPNR-ZETCQYMHSA-N" + "SMILES": "N1CCC(CC1(C)C)C(=O)O", + "INCHIKEY": "ZDTBGMBGMQVBNM-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Trp_2CO2H", - "FULL_NAME": "(S)-3-(2-amino-2-carboxyethyl)-1H-indole-2-carboxylic acid", - "IUPAC_CONDENSED": "Trp(2-CO2H)", - "IUPAC": "3-((2S)-2-amino-3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid", + "PQ_SYMBOL": "piperidine-4-CO2H_33diF", + "FULL_NAME": "3,3-Difluoropiperidine-4-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-4-CO2H(3,3-diF)", + "IUPAC": "3,3-difluoropiperidine-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Trp", - "MOL_WT": 248.23799999999997, - "LOGP": 0.8205000000000002, - "TPSA": 116.41000000000001, - "POPULARITY": 2.9, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 165.139, + "LOGP": 0.3158, + "TPSA": 49.33, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc2(c([nH]c1(ccccc12))C(=O)O))C(=O)O", - "INCHIKEY": "PPSIMJYXLLXZSK-QMMMGPOBSA-N" + "SMILES": "N1CCC(C(F)(F)C1)C(=O)O", + "INCHIKEY": "DSWSNADCSHIEOB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_3NH2_4Me", - "FULL_NAME": "(S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-NH2,4-Me)", - "IUPAC": "(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid", + "PQ_SYMBOL": "piperidine-4-CO2H_33diF_4Me", + "FULL_NAME": "3,3-Difluoro-4-methylpiperidine-4-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-4-CO2H(3,3-diF,4-Me)", + "IUPAC": "3,3-difluoro-4-methylpiperidine-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 194.23399999999995, - "LOGP": 0.53162, - "TPSA": 89.34, - "POPULARITY": 3.4, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 179.166, + "LOGP": 0.7059, + "TPSA": 49.33, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(C)c(N)c1))C(=O)O", - "INCHIKEY": "UMNJZHVJQBSGQV-VIFPVBQESA-N" + "SMILES": "N1CCC(C)(C(F)(F)C1)C(=O)O", + "INCHIKEY": "NUDSDYPIJYQINR-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2CN_4Cl", - "FULL_NAME": "(S)-2-amino-3-(4-chloro-2-cyanophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-CN,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-2-(nitrilomethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "piperidine-4-CO2H_33diMe", + "FULL_NAME": "3,3-Dimethylpiperidine-4-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-4-CO2H(3,3-diMe)", + "IUPAC": "3,3-dimethylpiperidine-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 224.647, - "LOGP": 1.16608, - "TPSA": 87.11, - "POPULARITY": 2.6, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.7066999999999999, + "TPSA": 49.33, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)cc1C#N))C(=O)O", - "INCHIKEY": "ZBRQGMCXRUTKAL-VIFPVBQESA-N" + "SMILES": "N1CC(C)(C)C(CC1)C(=O)O", + "INCHIKEY": "QMWYVKHPUYWFFV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_2NO2_4OMe", - "FULL_NAME": "(S)-2-amino-3-(4-methoxy-2-nitrophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(2-NO2,4-OMe)", - "IUPAC": "(2S)-2-amino-3-(4-methoxy-2-nitrophenyl)propanoic acid", + "PQ_SYMBOL": "piperidine-4-CO2H_4CF2Me", + "FULL_NAME": "4-(1,1-Difluoroethyl)piperidine-4-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-4-CO2H(4-CF2Me)", + "IUPAC": "4-(1,1-difluoroethyl)piperidine-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 240.21499999999997, - "LOGP": 0.5578000000000001, - "TPSA": 115.69000000000001, - "POPULARITY": 3.3, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 193.19299999999998, + "LOGP": 1.0959999999999999, + "TPSA": 49.33, + "POPULARITY": 2.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(OC)cc1[N+](=O)[O-]))C(=O)O", - "INCHIKEY": "MWEASQYLIDPNTB-QMMMGPOBSA-N" + "SMILES": "N1CCC(CC1)(C(C)(F)F)C(=O)O", + "INCHIKEY": "ZCSVDAGMOBWRGU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Tic_68diI_7OH", - "FULL_NAME": "(3S)-7-hydroxy-6,8-diiodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid", - "IUPAC_CONDENSED": "Tic(6,8-diI,7-OH)", - "IUPAC": "(4S)-9-hydroxy-8,10-diiodo-3-azabicyclo[4.4.0]deca-1(10),6,8-triene-4-carboxylic acid", + "PQ_SYMBOL": "piperidine-4-CO2H_4MeOMe", + "FULL_NAME": "4-(Methoxymethyl)piperidine-4-carboxylic acid", + "IUPAC_CONDENSED": "piperidine-4-CO2H(4-MeOMe)", + "IUPAC": "4-(methoxymethyl)piperidine-4-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "gamma", "ANALOG": "Pro", - "MOL_WT": 444.9940000000001, - "LOGP": 1.7003000000000001, - "TPSA": 69.56, - "POPULARITY": 5.4, + "MOL_WT": 173.212, + "LOGP": 0.08719999999999989, + "TPSA": 58.56, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N2[C@@H](Cc1(cc(I)c(O)c(I)c1C2))C(=O)O", - "INCHIKEY": "FGHLNNQVWGFFNZ-ZETCQYMHSA-N" + "SMILES": "N1CCC(CC1)(COC)C(=O)O", + "INCHIKEY": "WAUZGQVUPPBDED-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Lys_MeOPEG2acetyl", - "FULL_NAME": "(S)-16-amino-10-oxo-2,5,8-trioxa-11-azaheptadecan-17-oic acid", - "IUPAC_CONDENSED": "Lys(MeO-PEG2-acetyl)", - "IUPAC": "(2S)-2-amino-6-(((2-((2-methoxyethyl)oxy)ethyl)oxy)methylcarbonylamino)hexanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 306.35900000000004, - "LOGP": -0.6355999999999971, - "TPSA": 120.11, - "POPULARITY": 3.3, + "PQ_SYMBOL": "piperidino", + "FULL_NAME": "Piperidine", + "IUPAC_CONDENSED": "piperidino", + "IUPAC": "piperidine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 85.15, + "LOGP": 0.7599, + "TPSA": 12.03, + "POPULARITY": 17.1, "PROTECTED": "TRUE", - "SMILES": "COCCOCCOCC(=O)NCCCC[C@H](N)C(=O)O", - "INCHIKEY": "VMYYNDPDICUYSO-NSHDSACASA-N" + "SMILES": "N1CCCCC1", + "INCHIKEY": "NQRYJNQNLNOLGT-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Met_MeNH2", - "FULL_NAME": "S-((R)-3-(allyloxy)-2-amino-3-oxopropyl)-L-homocysteine", - "IUPAC_CONDENSED": "Met(MeNH2)", - "IUPAC": "(2S)-2-amino-4-(((2R)-2-amino-3-oxo-3-((prop-2-en-1-yl)oxy)propyl)sulfanyl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Met", - "MOL_WT": 262.3309999999999, - "LOGP": -0.4218999999999989, - "TPSA": 115.64, - "POPULARITY": 2.7, + "PQ_SYMBOL": "piperidino_4NHAc_4Ph", + "FULL_NAME": "N-(4-Phenylpiperidin-4-yl)acetamide", + "IUPAC_CONDENSED": "piperidino(4-NHAc,4-Ph)", + "IUPAC": "N-(4-phenylpiperidin-4-yl)acetamide", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 218.3, + "LOGP": 1.4013999999999998, + "TPSA": 41.129999999999995, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCSC[C@H](N)C(=O)OCC=C)C(=O)O", - "INCHIKEY": "NVESXHCHBASTJR-YUMQZZPRSA-N" + "SMILES": "N2CCC(CC2)(NC(=O)C)c1ccccc1", + "INCHIKEY": "RSWVTFKEQVIXPQ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4CF2POOEt2", - "FULL_NAME": "(S)-2-amino-3-(4-((diethoxyphosphoryl)difluoromethyl)phenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(4-CF2PO(OEt)2)", - "IUPAC": "(2S)-2-amino-3-(4-((diethoxyphosphoryl)difluoromethyl)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 351.28600000000006, - "LOGP": 2.9564000000000012, - "TPSA": 98.85000000000001, - "POPULARITY": 3.6, + "PQ_SYMBOL": "piperidino_4Ph_2CF3", + "FULL_NAME": "4-(2-trifluoromethyl-phenyl)-piperidine", + "IUPAC_CONDENSED": "piperidino(4-Ph(2-CF3))", + "IUPAC": "4-(2-(trifluoromethyl)phenyl)piperidine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 229.24499999999998, + "LOGP": 3.1724000000000014, + "TPSA": 12.03, + "POPULARITY": 7.6, + "PROTECTED": "TRUE", + "SMILES": "N2CCC(CC2)c1ccccc1C(F)(F)F", + "INCHIKEY": "KFWQOXAWVPAOKE-UHFFFAOYSA-N" + }, + { + "PQ_SYMBOL": "piperidino_4Ph_4OPh", + "FULL_NAME": "4-(4-Phenoxyphenyl)-piperidine", + "IUPAC_CONDENSED": "piperidino(4-Ph(4-OPh))", + "IUPAC": "4-(4-phenoxyphenyl)piperidine", + "TYPE": "C-term cap", + "CLASS": "c_cap", + "ANALOG": "X", + "MOL_WT": 253.34500000000003, + "LOGP": 3.9459000000000026, + "TPSA": 21.259999999999998, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)C(F)(F)P(=O)(OCC)OCC))C(=O)O", - "INCHIKEY": "SNSFIWGJZZYFDH-LBPRGKRZSA-N" + "SMILES": "N3CCC(CC3)c2ccc(cc2)Oc1ccccc1", + "INCHIKEY": "MTMOLUVQNWNTBV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-aMehPhe", - "FULL_NAME": "(R)-2-amino-2-methyl-4-phenylbutanoic acid", - "IUPAC_CONDENSED": "D-aMehPhe", - "IUPAC": "(2R)-2-amino-2-methyl-4-phenylbutanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999998, - "LOGP": 1.4212, - "TPSA": 63.32000000000001, - "POPULARITY": 7.5, + "PQ_SYMBOL": "prop-2-ynyl-Gly-", + "FULL_NAME": "2-(prop-2-ynylamino)acetic acid", + "IUPAC_CONDENSED": "prop-2-ynyl-Gly-", + "IUPAC": "2-((prop-2-yn-1-yl)amino)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 113.11599999999999, + "LOGP": -0.7062000000000002, + "TPSA": 49.33, 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"PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(cc(=O)oc2(cc(OC)ccc12)))C(=O)O", - "INCHIKEY": "IOHUIWNMQPWOAX-SNVBAGLBSA-N" + "SMILES": "N(Cc1(ccccn1))CCC(=O)O", + "INCHIKEY": "PFABWZAHJPWPGS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Aad-Oallyl", - "FULL_NAME": "(5S)-5-amino-6-oxo-6-prop-2-enoxyhexanoic acid", - "IUPAC_CONDENSED": "Aad-Oallyl", - "IUPAC": "(5S)-5-amino-5-(((prop-2-en-1-yl)oxy)carbonyl)pentanoic acid", + "PQ_SYMBOL": "pyrid-3-ylmethyl-bAla", + "FULL_NAME": "3-[(Pyridin-3-ylmethyl)amino]propanoic acid", + "IUPAC_CONDENSED": "pyrid-3-ylmethyl-bAla", + "IUPAC": "3-(((pyridin-3-yl)methyl)amino)propanoic acid", "TYPE": "Backbone", - "CLASS": "delta", - "ANALOG": "X", - "MOL_WT": 201.22199999999995, - "LOGP": 0.29779999999999957, - "TPSA": 89.62000000000002, - "POPULARITY": 3.2, + "CLASS": "beta", + "ANALOG": "Gly", + "MOL_WT": 180.20699999999997, + "LOGP": 0.6459000000000001, + "TPSA": 62.22, + "POPULARITY": 9.9, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OCC=C)CCCC(=O)O", - "INCHIKEY": "JMRZCPVPMQASQZ-ZETCQYMHSA-N" + "SMILES": "N(Cc1(cccnc1))CCC(=O)O", + "INCHIKEY": "FWAMEGKRKNQPON-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Lys_decanoyl", - "FULL_NAME": "N6-decanoyl-L-lysine", - "IUPAC_CONDENSED": "Lys(decanoyl)", - "IUPAC": "(2S)-2-amino-6-nonylcarbonylaminohexanoic acid", + "PQ_SYMBOL": "pyrrolidin-2-ylPr", + "FULL_NAME": "3-Pyrrolidin-2-yl-propionic acid", + "IUPAC_CONDENSED": "pyrrolidin-2-ylPr", + "IUPAC": "3-(pyrrolidin-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 300.443, - "LOGP": 2.8255, - "TPSA": 92.42, - "POPULARITY": 6.9, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.6032, + "TPSA": 49.33, + "POPULARITY": 10.9, "PROTECTED": "TRUE", - "SMILES": "CCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)O", - "INCHIKEY": "JVGQYGXDASKPJW-AWEZNQCLSA-N" + "SMILES": "N1C(CCC1)CCC(=O)O", + "INCHIKEY": "HIDODKLFTVMWQL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "4Pal_2CF3", - "FULL_NAME": "(2S)-2-amino-3-[2-(trifluoromethyl)pyridin-4-yl]propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-CF3)", - "IUPAC": "(2S)-2-amino-3-(2-(trifluoromethyl)pyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "pyrrolidin-2S-ylPr", + "FULL_NAME": "(S)-3-(pyrrolidin-2-yl)propanoic acid", + "IUPAC_CONDENSED": "pyrrolidin-2S-ylPr", + "IUPAC": "3-((2S)-pyrrolidin-2-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 234.17699999999994, - "LOGP": 1.0548, - "TPSA": 76.21, - "POPULARITY": 2.8, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.6032, + "TPSA": 49.33, + "POPULARITY": 11.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccnc(c1)C(F)(F)F))C(=O)O", - "INCHIKEY": "ZYSHLPWHTPDRSS-LURJTMIESA-N" + "SMILES": "N1[C@@H](CCC1)CCC(=O)O", + "INCHIKEY": "HIDODKLFTVMWQL-LURJTMIESA-N" }, { - "PQ_SYMBOL": "4Pal_2OMe_5Me", - "FULL_NAME": "(2S)-2-amino-3-(2-methoxy-5-methylpyridin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "4Pal(2-OMe,5-Me)", - "IUPAC": "(2S)-2-amino-3-(2-methoxy-5-methylpyridin-4-yl)propanoic acid", + "PQ_SYMBOL": "pyrrolidin-3-yl3-OHAc_22diF", + "FULL_NAME": "2,2-Difluoro-2-(3-hydroxypyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-yl(3-OH)Ac(2,2-diF)", + "IUPAC": "2,2-difluoro-2-(3-hydroxypyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 210.23299999999998, - "LOGP": 0.3530199999999996, - "TPSA": 85.44000000000001, - "POPULARITY": 2.5, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 181.138, + "LOGP": -0.5693000000000001, + "TPSA": 69.56, + "POPULARITY": 3.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cc(OC)ncc1C))C(=O)O", - "INCHIKEY": "CAFNRZDZEDVHOH-QMMMGPOBSA-N" + "SMILES": "N1CC(O)(CC1)C(F)(F)C(=O)O", + "INCHIKEY": "SVZDDBSVYYYHRH-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Pro_4Ramino", - "FULL_NAME": "(2R,4R)-4-aminopyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(4R-amino)", - "IUPAC": "(2R,4R)-4-aminopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "pyrrolidin-3-ylAc", + "FULL_NAME": "2-(pyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-ylAc", + "IUPAC": "2-(pyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "gamma", "ANALOG": "Pro", - "MOL_WT": 130.14700000000002, - "LOGP": -1.2397999999999993, - "TPSA": 75.35, - "POPULARITY": 8.2, + "MOL_WT": 129.15900000000002, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 12.8, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@@H](N)C1)C(=O)O", - "INCHIKEY": "SHINASQYHDCLEU-QWWZWVQMSA-N" + "SMILES": "N1CC(CC1)CC(=O)O", + "INCHIKEY": "OUENRUZPZZFMCA-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Nva_ONH2", - "FULL_NAME": "(2S)-2-amino-5-aminooxypentanoic acid", - "IUPAC_CONDENSED": "Nva(ONH2)", - "IUPAC": "(2S)-2-amino-5-(aminooxy)pentanoic acid", + "PQ_SYMBOL": "pyrrolidin-3-ylAc_22diF", + "FULL_NAME": "2,2-Difluoro-2-(pyrrolidin-3-YL)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-ylAc(2,2-diF)", + "IUPAC": "2,2-difluoro-2-(pyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 148.162, - "LOGP": -0.9311999999999994, - "TPSA": 98.57000000000001, - "POPULARITY": 5.3, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 165.139, + "LOGP": 0.3158, + "TPSA": 49.33, + "POPULARITY": 3.1, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCON)C(=O)O", - "INCHIKEY": "GFOZTGXHZSBIOB-BYPYZUCNSA-N" + "SMILES": "N1CC(CC1)C(F)(F)C(=O)O", + "INCHIKEY": "ABARNWJWQOCSTO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Orn_NH2", - "FULL_NAME": "(2S)-2-amino-5-hydrazinylpentanoic acid", - "IUPAC_CONDENSED": "Orn(NH2)", - "IUPAC": "(2S)-2-amino-5-hydrazinylpentanoic acid", + "PQ_SYMBOL": "pyrrolidin-3-ylAc_2F", + "FULL_NAME": "2-Fluoro-2-(pyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-ylAc(2-F)", + "IUPAC": "2-fluoro-2-(pyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Lys", - "MOL_WT": 147.17800000000003, - "LOGP": -1.3581999999999992, - "TPSA": 101.36999999999999, - "POPULARITY": 7.9, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 147.149, + "LOGP": 0.018600000000000116, + "TPSA": 49.33, + "POPULARITY": 3.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CCCNN)C(=O)O", - "INCHIKEY": "ZPZGJLNXFKKQPI-BYPYZUCNSA-N" + "SMILES": "N1CC(CC1)C(F)C(=O)O", + "INCHIKEY": "CTEMSSGOSBPTLU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-Tyr_3I", - "FULL_NAME": "(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-Tyr(3-I)", - "IUPAC": "(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "pyrrolidin-3-ylAc_2OH", + "FULL_NAME": "2-Hydroxy-2-(pyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-ylAc(2-OH)", + "IUPAC": "2-hydroxy-2-(pyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Tyr", - "MOL_WT": 321.11400000000003, - "LOGP": 1.2118999999999998, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 145.158, + "LOGP": -0.9586000000000001, "TPSA": 69.56, - "POPULARITY": 6.4, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(ccc(O)c(I)c1))C(=O)O", - "INCHIKEY": "PADMBYHCEGCPJU-QMMMGPOBSA-N" + "SMILES": "N1CC(CC1)C(O)C(=O)O", + "INCHIKEY": "SVVJSLPGDIZWAF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3Snaphth1ylmethyl", - "FULL_NAME": "(3S)-3-amino-4-naphthalen-1-ylbutanoic acid", - "IUPAC_CONDENSED": "bAla(3S-naphth-1-ylmethyl)", - "IUPAC": "(3S)-3-amino-4-(naphthalen-1-yl)butanoic acid", + "PQ_SYMBOL": "pyrrolidin-3-ylPr", + "FULL_NAME": "3-(Pyrrolidin-3-yl)propanoic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-ylPr", + "IUPAC": "3-(pyrrolidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 229.27899999999997, - "LOGP": 2.1843, - "TPSA": 63.32000000000001, - "POPULARITY": 7.3, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 12.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(cccc2(ccccc12)))CC(=O)O", - "INCHIKEY": "VEJIDCKYNSOIIN-LBPRGKRZSA-N" + "SMILES": "N1CC(CC1)CCC(=O)O", + "INCHIKEY": "VQCUMONTEGWEIX-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Phe_4Ph_2CF3", - "FULL_NAME": "(2S)-2-amino-3-[2'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]propanoic acid", - "IUPAC_CONDENSED": "Phe(4-Ph(2-CF3))", - "IUPAC": "(2S)-2-amino-3-(4-(2-(trifluoromethyl)phenyl)phenyl)propanoic acid", + "PQ_SYMBOL": "pyrrolidin-3-yl_22diMe_Ac", + "FULL_NAME": "2-(2,2-Dimethylpyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-yl(2,2-diMe)Ac", + "IUPAC": "2-(2,2-dimethylpyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 309.28700000000003, - "LOGP": 3.3268000000000013, - "TPSA": 63.32000000000001, - "POPULARITY": 3.9, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.8492, + "TPSA": 49.33, + "POPULARITY": 6.0, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(cc1)c2(ccccc2C(F)(F)F)))C(=O)O", - "INCHIKEY": "LGRCMGCAYUALHZ-AWEZNQCLSA-N" + "SMILES": "N1C(C)(C)C(CC1)CC(=O)O", + "INCHIKEY": "PIQKYXCKJJCWAP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "NMe-Abu_vinyl", - "FULL_NAME": "(2S)-2-(methylamino)hex-5-enoic acid", - "IUPAC_CONDENSED": "Me-Abu(vinyl)", - "IUPAC": "(2S)-2-(methylamino)hex-5-enoic acid", + "PQ_SYMBOL": "pyrrolidin-3-yl_3Me_Ac", + "FULL_NAME": "2-(3-Methylpyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-yl(3-Me)Ac", + "IUPAC": "2-(3-methylpyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Leu", + "CLASS": "gamma", + "ANALOG": "Pro", "MOL_WT": 143.186, - "LOGP": 0.6251999999999998, + "LOGP": 0.46069999999999983, "TPSA": 49.33, - "POPULARITY": 12.2, + "POPULARITY": 7.5, "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](CCC=C)C(=O)O", - "INCHIKEY": "SUMIEJINJLACMR-LURJTMIESA-N" + "SMILES": "N1CC(C)(CC1)CC(=O)O", + "INCHIKEY": "PGRDLAWOKXWIPP-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Gly-Gly", - "FULL_NAME": "Glycylglycine", - "IUPAC_CONDENSED": "Gly-Gly", - "IUPAC": "2-aminomethylcarbonylaminoacetic acid", + "PQ_SYMBOL": "pyrrolidin-3-yl_3OH_Ac", + "FULL_NAME": "2-(3-Hydroxypyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-yl(3-OH)Ac", + "IUPAC": "2-(3-hydroxypyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 132.119, - "LOGP": -1.8540999999999999, - "TPSA": 92.42, - "POPULARITY": 18.8, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.8145000000000007, + "TPSA": 69.56, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CN)CC(=O)O", - "INCHIKEY": "YMAWOPBAYDPSLA-UHFFFAOYSA-N" + "SMILES": "N1CC(O)(CC1)CC(=O)O", + "INCHIKEY": "GNWBOYCNQMXZSN-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Asn_PyranoseNAc3OAc_RSSR", - "FULL_NAME": "(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid", - "IUPAC_CONDENSED": "Asn(Pyranose-NAc-3OAc(RSSR))", - "IUPAC": "(2S)-3-(((2R,3R,4R,5S,6R)-6-((acetoxy)methyl)-3-methylcarbonylamino-4,5-bis(acetoxy)-oxan-2-yl)carbamoyl)-2-aminopropanoic acid", + "PQ_SYMBOL": "pyrrolidin-3-yl_44diMe_Ac", + "FULL_NAME": "2-(4,4-Dimethylpyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-yl(4,4-diMe)Ac", + "IUPAC": "2-(4,4-dimethylpyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Asn", - "MOL_WT": 461.4240000000002, - "LOGP": -2.439299999999993, - "TPSA": 209.65, - "POPULARITY": 5.2, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.7066999999999999, + "TPSA": 49.33, + "POPULARITY": 5.6, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CC(=O)N[C@@H]1(O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1NC(=O)C))C(=O)O", - "INCHIKEY": "VYSAOPLOXAZTRX-XXXNSXPYSA-N" + "SMILES": "N1CC(C(C)(C)C1)CC(=O)O", + "INCHIKEY": "SOOPUAMNNLVQAV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Sec_Mob", - "FULL_NAME": "(2R)-2-amino-3-[(4-methoxyphenyl)methylselanyl]propanoic acid", - "IUPAC_CONDENSED": "Sec(Mob)", - "IUPAC": "(2R)-2-amino-3-(((4-methoxyphenyl)methyl)selanyl)propanoic acid", + "PQ_SYMBOL": "pyrrolidin-3-yl_4OH_3R_4S_Ac", + "FULL_NAME": "2-((3R,4S)-4-Hydroxypyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-yl(4-OH,3R,4S)Ac", + "IUPAC": "2-((3R,4S)-4-hydroxypyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Cys", - "MOL_WT": 288.205, - "LOGP": 0.7295999999999996, - "TPSA": 72.55, - "POPULARITY": 3.2, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 145.15800000000002, + "LOGP": -0.9586000000000006, + "TPSA": 69.56, + "POPULARITY": 5.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C[Se]Cc1(ccc(OC)cc1))C(=O)O", - "INCHIKEY": "JWOVEICZZWRECX-JTQLQIEISA-N" + "SMILES": "N1C[C@H]([C@H](O)C1)CC(=O)O", + "INCHIKEY": "FXBPDLIUWKOKNS-RFZPGFLSSA-N" }, { - "PQ_SYMBOL": "piperidin-3S-ylAc", - "FULL_NAME": "2-[(3S)-piperidin-3-yl]acetic acid", - "IUPAC_CONDENSED": "piperidin-3S-ylAc", - "IUPAC": "2-((3S)-piperidin-3-yl)acetic acid", + "PQ_SYMBOL": "pyrrolidin-3-yl_5Me_Ac", + "FULL_NAME": "2-(5-Methylpyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3-yl(5-Me)Ac", + "IUPAC": "2-(5-methylpyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", "CLASS": "gamma", "ANALOG": "Pro", "MOL_WT": 143.186, - "LOGP": 0.46069999999999983, + "LOGP": 0.4591, "TPSA": 49.33, - "POPULARITY": 10.7, + "POPULARITY": 8.9, "PROTECTED": "TRUE", - "SMILES": "N1C[C@@H](CCC1)CC(=O)O", - "INCHIKEY": "WKXRHAACRPUBIC-LURJTMIESA-N" + "SMILES": "N1CC(CC1C)CC(=O)O", + "INCHIKEY": "KWMUNJBQKNUYKO-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ala_naphth2yl", - "FULL_NAME": "1-Pyrenylalanine", - "IUPAC_CONDENSED": "Ala(naphth-2-yl)", - "IUPAC": "(2S)-2-amino-3-pyren-1-ylpropanoic acid", + "PQ_SYMBOL": "pyrrolidin-3R-ylAc", + "FULL_NAME": "(R)-3-Pyrrolidineacetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3R-ylAc", + "IUPAC": "2-((3R)-pyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 289.334, - "LOGP": 3.538400000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 10.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc2(ccc3(cccc4(ccc1c2c34)))))C(=O)O", - "INCHIKEY": "VTMOPDBUZPBOPL-INIZCTEOSA-N" + "SMILES": "N1C[C@H](CC1)CC(=O)O", + "INCHIKEY": "OUENRUZPZZFMCA-RXMQYKEDSA-N" }, { - "PQ_SYMBOL": "piperidin-4-ylPr", - "FULL_NAME": "3-(Piperidin-4-yl)propanoic acid", - "IUPAC_CONDENSED": "piperidin-4-ylPr", - "IUPAC": "3-(piperidin-4-yl)propanoic acid", + "PQ_SYMBOL": "pyrrolidin-3R-ylPr", + "FULL_NAME": "3-[(3R)-pyrrolidin-3-yl]propanoic acid", + "IUPAC_CONDENSED": "pyrrolidin-3R-ylPr", + "IUPAC": "3-((3R)-pyrrolidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "epsilon", + "CLASS": "delta", "ANALOG": "Pro", - "MOL_WT": 157.21300000000002, - "LOGP": 0.8507999999999998, + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, "TPSA": 49.33, - "POPULARITY": 12.8, + "POPULARITY": 9.3, "PROTECTED": "TRUE", - "SMILES": "N1CCC(CC1)CCC(=O)O", - "INCHIKEY": "AUYQMCCWFNSFGV-UHFFFAOYSA-N" + "SMILES": "N1C[C@@H](CC1)CCC(=O)O", + "INCHIKEY": "VQCUMONTEGWEIX-ZCFIWIBFSA-N" }, { - "PQ_SYMBOL": "4-amino-cHex-1-CH2CO2H", - "FULL_NAME": "2-(4-aminocyclohexyl)acetic Acid", - "IUPAC_CONDENSED": "4-amino-cHex-1-CH2CO2H", - "IUPAC": "2-(4-aminocyclohexyl)acetic acid", + "PQ_SYMBOL": "pyrrolidin-3S-ylAc", + "FULL_NAME": "(S)-2-(Pyrrolidin-3-yl)acetic acid", + "IUPAC_CONDENSED": "pyrrolidin-3S-ylAc", + "IUPAC": "2-((3S)-pyrrolidin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "epsilon", - "ANALOG": "Ala", - "MOL_WT": 157.213, - "LOGP": 0.9785999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 12.3, + "CLASS": "gamma", + "ANALOG": "Pro", + "MOL_WT": 129.15900000000002, + "LOGP": 0.07059999999999994, + "TPSA": 49.33, + "POPULARITY": 11.9, "PROTECTED": "TRUE", - "SMILES": "NC1CCC(CC1)CC(=O)O", - "INCHIKEY": "XVDSFSRMHSDHGJ-UHFFFAOYSA-N" + "SMILES": "N1C[C@@H](CC1)CC(=O)O", + "INCHIKEY": "OUENRUZPZZFMCA-YFKPBYRVSA-N" }, { - "PQ_SYMBOL": "bAla_3Rprop2ynyl", - "FULL_NAME": "(3R)-3-aminohex-5-ynoic acid", - "IUPAC_CONDENSED": "bAla(3R-prop-2-ynyl)", - "IUPAC": "(3R)-3-aminohex-5-ynoic acid", + "PQ_SYMBOL": "pyrrolidin-3S-ylPr", + "FULL_NAME": "3-[(3S)-pyrrolidin-3-yl]propanoic acid", + "IUPAC_CONDENSED": "pyrrolidin-3S-ylPr", + "IUPAC": "3-((3S)-pyrrolidin-3-yl)propanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Val", - "MOL_WT": 127.14299999999997, - "LOGP": -0.18829999999999997, - "TPSA": 63.32000000000001, - "POPULARITY": 5, + "CLASS": "delta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.46069999999999983, + "TPSA": 49.33, + "POPULARITY": 11.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](CC#C)CC(=O)O", - "INCHIKEY": "DWFMCQGMVSIJBN-RXMQYKEDSA-N" + "SMILES": "N1C[C@H](CC1)CCC(=O)O", + "INCHIKEY": "VQCUMONTEGWEIX-LURJTMIESA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_4NO2", - "FULL_NAME": "(R)-3-Amino-4-(4-nitrophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(4-NO2))", - "IUPAC": "(3R)-3-amino-4-(4-nitrophenyl)butanoic acid", + "PQ_SYMBOL": "pyrrolidine-3-CO2H_3CF2Me", + "FULL_NAME": "CC(F)(F)C1(C(=O)O)CCNC1", + "IUPAC_CONDENSED": "pyrrolidine-3-CO2H(3-CF2Me)", + "IUPAC": "3-(1,1-difluoroethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 224.21599999999992, - "LOGP": 0.9393, - "TPSA": 106.46, - "POPULARITY": 4.2, + "ANALOG": "Pro", + "MOL_WT": 179.166, + "LOGP": 0.7059, + "TPSA": 49.33, + "POPULARITY": 2.8, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccc(cc1)[N+](=O)[O-]))CC(=O)O", - "INCHIKEY": "SMTCEKUITUZDPM-MRVPVSSYSA-N" + "SMILES": "N1CC(CC1)(C(C)(F)F)C(=O)O", + "INCHIKEY": "BJZJXUZLNAJCFL-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Val-Ala", - "FULL_NAME": "Val-Ala", - "IUPAC_CONDENSED": "Val-Ala", - "IUPAC": "(2S)-2-((1S)-1-amino-2-methylpropylcarbonylamino)propanoic acid", + "PQ_SYMBOL": "pyrrolidine-3-CO2H_3F_44diMe", + "FULL_NAME": "3-Fluoro-4,4-dimethylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "pyrrolidine-3-CO2H(3-F,4,4-diMe)", + "IUPAC": "3-fluoro-4,4-dimethylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ala", - "MOL_WT": 188.22699999999998, - "LOGP": -0.44100000000000056, - "TPSA": 92.42, - "POPULARITY": 14.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 161.176, + "LOGP": 0.4087, + "TPSA": 49.33, + "POPULARITY": 4.2, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)C(C)C)[C@@H](C)C(=O)O", - "INCHIKEY": "HSRXSKHRSXRCFC-WDSKDSINSA-N" + "SMILES": "N1CC(F)(C(C)(C)C1)C(=O)O", + "INCHIKEY": "VFFDAMIEZBYUOJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_b_bdiF", - "FULL_NAME": "3-Amino-2,2-difluoropropanoic acid", - "IUPAC_CONDENSED": "bAla(b,b-diF)", - "IUPAC": "3-amino-2,2-difluoropropanoic acid", + "PQ_SYMBOL": "pyrrolidine-3-CO2H_3MeOMe", + "FULL_NAME": "3-(Methoxymethyl)pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "pyrrolidine-3-CO2H(3-MeOMe)", + "IUPAC": "3-(methoxymethyl)pyrrolidine-3-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 125.07399999999998, - "LOGP": -0.335, - "TPSA": 63.32000000000001, - "POPULARITY": 8.6, + "ANALOG": "Pro", + "MOL_WT": 159.185, + "LOGP": -0.3029, + "TPSA": 58.56, + "POPULARITY": 6.4, "PROTECTED": "TRUE", - "SMILES": "NCC(F)(F)C(=O)O", - "INCHIKEY": "OEXAUVBPMONLBF-UHFFFAOYSA-N" + "SMILES": "N1CC(CC1)(COC)C(=O)O", + "INCHIKEY": "UUNNQLNQGNNXKE-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Val-Cit", - "FULL_NAME": "L-Valyl-L-citrulline", - "IUPAC_CONDENSED": "Val-Cit", - "IUPAC": "(2S)-2-((1S)-1-amino-2-methylpropylcarbonylamino)-5-(carbamoylamino)pentanoic acid", + "PQ_SYMBOL": "pyrrolidine-3-CO2H_3Me_44diF", + "FULL_NAME": "4,4-Difluoro-3-methylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "pyrrolidine-3-CO2H(3-Me,4,4-diF)", + "IUPAC": "4,4-difluoro-3-methylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Arg", - "MOL_WT": 274.32099999999997, - "LOGP": -1.012399999999997, - "TPSA": 147.54, - "POPULARITY": 4.5, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 165.139, + "LOGP": 0.3158, + "TPSA": 49.33, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)[C@@H](N)C(C)C)[C@@H](CCCNC(=O)N)C(=O)O", - "INCHIKEY": "AGGWFDNPHKLBBV-YUMQZZPRSA-N" + "SMILES": "N1CC(C)(C(F)(F)C1)C(=O)O", + "INCHIKEY": "FETKBDCXIYMXCZ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Gaba_3Ph", - "FULL_NAME": "Phenibut", - "IUPAC_CONDENSED": "Gaba(3-Ph)", - "IUPAC": "4-amino-3-phenylbutanoic acid", + "PQ_SYMBOL": "pyrrolidine-3-CO2H_3Me_55diMe", + "FULL_NAME": "3,5,5-Trimethylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "pyrrolidine-3-CO2H(3-Me,5,5-diMe)", + "IUPAC": "3,5,5-trimethylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 179.21899999999994, - "LOGP": 1.2036, - "TPSA": 63.32000000000001, - "POPULARITY": 14.7, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 157.213, + "LOGP": 0.8492, + "TPSA": 49.33, + "POPULARITY": 5.9, "PROTECTED": "TRUE", - "SMILES": "NCC(c1(ccccc1))CC(=O)O", - "INCHIKEY": "DAFOCGYVTAOKAJ-UHFFFAOYSA-N" + "SMILES": "N1CC(C)(CC1(C)C)C(=O)O", + "INCHIKEY": "NVUBLNFXIPPHEV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Pro_4RSMe", - "FULL_NAME": "(2S,4R)-4-(Methylthio)pyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "Pro(4R-SMe)", - "IUPAC": "(2S,4R)-4-(methylsulfanyl)pyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "pyrrolidine-3-CO2H_44diMe", + "FULL_NAME": "4,4-Dimethyl-pyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "pyrrolidine-3-CO2H(4,4-diMe)", + "IUPAC": "4,4-dimethylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Pro", - "MOL_WT": 161.226, - "LOGP": 0.16450000000000004, + "MOL_WT": 143.186, + "LOGP": 0.31659999999999994, "TPSA": 49.33, - "POPULARITY": 9.3, + "POPULARITY": 7.2, "PROTECTED": "TRUE", - "SMILES": "N1[C@@H](C[C@H](C1)SC)C(=O)O", - "INCHIKEY": "KZLPQCNSZCKHAI-UHNVWZDZSA-N" + "SMILES": "N1CC(C(C)(C)C1)C(=O)O", + "INCHIKEY": "FWOHOVIXBANHEB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Q0005", - "FULL_NAME": "Lysine, semaglutide-", - "IUPAC_CONDENSED": null, - "IUPAC": "17-(((2S)-5-((2-(2-(2-((2-(2-(2-(((5S)-5-amino-6-hydroxy-6-oxohexyl)amino)-2-oxoethoxy)ethoxy)ethyl)amino)-2-oxoethoxy)ethoxy)ethyl)amino)-1-hydroxy-1,5-dioxopentan-2-yl)carbamoyl)heptadecanoic acid", + "PQ_SYMBOL": "pyrrolidine-3-CO2H_55diMe", + "FULL_NAME": "5,5-Dimethylpyrrolidine-3-carboxylic acid", + "IUPAC_CONDENSED": "pyrrolidine-3-CO2H(5,5-diMe)", + "IUPAC": "5,5-dimethylpyrrolidine-3-carboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Gln", - "MOL_WT": 862.0719999999998, - "LOGP": 2.65940000000001, - "TPSA": 291.24, - "POPULARITY": 2.8, + "CLASS": "beta", + "ANALOG": "Pro", + "MOL_WT": 143.186, + "LOGP": 0.4591, + "TPSA": 49.33, + "POPULARITY": 9.2, "PROTECTED": "TRUE", - "SMILES": "N(C(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O", - "INCHIKEY": "QDUKXQMKBZEBHC-HEVIKAOCSA-N" + "SMILES": "N1CC(CC1(C)C)C(=O)O", + "INCHIKEY": "LTVCDYJGFRJIDI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "aFmocGaba", - "FULL_NAME": "(4S)-4-amino-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid", - "IUPAC_CONDENSED": "aFmocGaba", - "IUPAC": "(4S)-4-amino-4-((((tricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-8-yl)methyl)oxy)carbonyl)butanoic acid", + "PQ_SYMBOL": "pyrrolo34-disoxazole3aR6aS-3-CO2H", + "FULL_NAME": "(3aR,6aS)-3a,5,6,6a-tetrahydro-4H-pyrrolo[3,4-d]isoxazole-3-carboxylic acid", + "IUPAC_CONDENSED": "pyrrolo[3,4-d]isoxazole(3aR,6aS)-3-CO2H", + "IUPAC": "(1S,5R)-2-oxa-3,7-diazabicyclo[3.3.0]oct-3-ene-4-carboxylic acid", "TYPE": "Backbone", "CLASS": "gamma", - "ANALOG": "X", - "MOL_WT": 325.36400000000015, - "LOGP": 2.5341999999999993, - "TPSA": 89.62000000000002, - "POPULARITY": 2.9, - "PROTECTED": "TRUE", - "SMILES": "N[C@H](C(=O)OCC2(c1(ccccc1c3(ccccc23))))CCC(=O)O", - "INCHIKEY": "RHOZHSSHUNDYGQ-KRWDZBQOSA-N" - }, - { - "PQ_SYMBOL": "Thr_PyranoseNAc3OAc_RRSR", - "FULL_NAME": "(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid", - "IUPAC_CONDENSED": "Thr(Pyranose-NAc-3OAc(RRSR))", - "IUPAC": "(2S,3R)-3-(((2S,3R,4R,5R,6R)-6-((acetoxy)methyl)-3-methylcarbonylamino-4,5-bis(acetoxy)-oxan-2-yl)oxy)-2-aminobutanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Thr", - "MOL_WT": 448.4250000000002, - "LOGP": -1.540499999999994, - "TPSA": 189.78, - "POPULARITY": 3, + "ANALOG": "Pro", + "MOL_WT": 156.141, + "LOGP": -0.9548000000000001, + "TPSA": 70.92, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](O[C@H]1(O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1NC(=O)C))C)C(=O)O", - "INCHIKEY": "FKLRVDCXGWJCEC-IDCTWFJGSA-N" + "SMILES": "N2C[C@@H]1C(=NO[C@@H]1C2)C(=O)O", + "INCHIKEY": "SJFKEUIEXKCMQN-IUYQGCFVSA-N" }, { - "PQ_SYMBOL": "bAla_3SBn_2Br", - "FULL_NAME": "(3S)-3-amino-4-(2-bromophenyl)butanoic Acid", - "IUPAC_CONDENSED": "bAla(3S-Bn(2-Br))", - "IUPAC": "(3S)-3-amino-4-(2-bromophenyl)butanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 258.11499999999995, - "LOGP": 1.7936000000000003, - "TPSA": 63.32000000000001, - "POPULARITY": 4.4, + "PQ_SYMBOL": "quinazolinedione-3-acetyl", + "FULL_NAME": "2-(2,4-dioxo-1H-quinazolin-3-yl)acetic acid", + "IUPAC_CONDENSED": "quinazolinedione-3-acetyl", + "IUPAC": "2-(3,5-dioxo-2,4-diazabicyclo[4.4.0]deca-1(6),7,9-trien-4-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 220.18399999999997, + "LOGP": -0.22560000000000008, + "TPSA": 92.16000000000001, + "POPULARITY": 8.5, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccccc1Br))CC(=O)O", - "INCHIKEY": "GKIOKKDLKBJXIS-QMMMGPOBSA-N" + "SMILES": "c2cc1[nH]c(=O)n(c(=O)c1cc2)CC(=O)O", + "INCHIKEY": "RQQGYSJFFRKGNY-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "piperidin-3-ylAc", - "FULL_NAME": "3-Piperidineacetic acid", - "IUPAC_CONDENSED": "piperidin-3-ylAc", - "IUPAC": "2-(piperidin-3-yl)acetic acid", - "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Pro", - "MOL_WT": 143.186, - "LOGP": 0.46069999999999983, - "TPSA": 49.33, - "POPULARITY": 11.8, + "PQ_SYMBOL": "quinazolinedione-Phe", + "FULL_NAME": "(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoic acid", + "IUPAC_CONDENSED": "quinazolinedione-Phe", + "IUPAC": "(2S)-2-(3,5-dioxo-2,4-diazabicyclo[4.4.0]deca-1(6),7,9-trien-4-yl)-3-phenylpropanoic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 310.309, + "LOGP": 1.5582, + "TPSA": 92.16000000000001, + "POPULARITY": 11.3, "PROTECTED": "TRUE", - "SMILES": "N1CC(CCC1)CC(=O)O", - "INCHIKEY": "WKXRHAACRPUBIC-UHFFFAOYSA-N" + "SMILES": "c3cc2[nH]c(=O)n(c(=O)c2cc3)[C@@H](Cc1(ccccc1))C(=O)O", + "INCHIKEY": "JSHKCLVDTGIHEU-AWEZNQCLSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_2Br", - "FULL_NAME": "(3R)-3-amino-4-(2-bromophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(2-Br))", - "IUPAC": "(3R)-3-amino-4-(2-bromophenyl)butanoic acid", + "PQ_SYMBOL": "spiro33heptan-1-yl_3amino_Ac", + "FULL_NAME": "2-{3-Aminospiro[3.3]heptan-1-yl}acetic acid", + "IUPAC_CONDENSED": "spiro[3.3]heptan-1-yl(3-amino)Ac", + "IUPAC": "2-(3-aminospiro[3.3]heptan-1-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 258.11499999999995, - "LOGP": 1.7936000000000003, + "CLASS": "delta", + "ANALOG": "X", + "MOL_WT": 169.22400000000002, + "LOGP": 0.9785999999999997, "TPSA": 63.32000000000001, - "POPULARITY": 4.4, + "POPULARITY": 2.7, "PROTECTED": "TRUE", - "SMILES": "N[C@H](Cc1(ccccc1Br))CC(=O)O", - "INCHIKEY": "GKIOKKDLKBJXIS-MRVPVSSYSA-N" + "SMILES": "NC1CC(C12(CCC2))CC(=O)O", + "INCHIKEY": "QROHPVVHCDYBCV-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "cis-1-aminoindan-2-CO2H_S", - "FULL_NAME": "cis-1-Amino-indan-2-carboxylic acid", - "IUPAC_CONDENSED": "cis-1-aminoindan-2-CO2H(S)", - "IUPAC": "(1R,2R)-1-aminoindane-2-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "beta", + "PQ_SYMBOL": "spiroindene-piperidine", + "FULL_NAME": "2,3-Dihydrospiro[indene-1,4'-piperidine]", + "IUPAC_CONDENSED": "spiro[indene-piperidine]", + "IUPAC": "spiro[indane-1,4'-piperidine]", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 177.20299999999997, - "LOGP": 0.9433, - "TPSA": 63.32000000000001, - "POPULARITY": 4.7, + "MOL_WT": 187.28599999999997, + "LOGP": 2.2540000000000004, + "TPSA": 12.03, + "POPULARITY": 7.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1[C@@H](Cc2(ccccc12))C(=O)O", - "INCHIKEY": "DNDUYUYIRYKACW-BDAKNGLRSA-N" + "SMILES": "N3CCC2(CC3)c1ccccc1CC2", + "INCHIKEY": "ZBYFQSPEUIVDTF-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_2Bn", - "FULL_NAME": "3-Amino-2-benzylpropanoic acid", - "IUPAC_CONDENSED": "bAla(2-Bn)", - "IUPAC": "3-amino-2-benzylpropanoic acid", + "PQ_SYMBOL": "thietane-11-dioxide-3-yl_3amino_Ac", + "FULL_NAME": "2-(3-Amino-1,1-dioxo-1lambda6-thietan-3-yl)acetic acid", + "IUPAC_CONDENSED": "thietane-1,1-dioxide-3-yl(3-amino)Ac", + "IUPAC": "2-(3-amino-1,1-dioxo-1lambda^6-thiacyclobutan-3-yl)acetic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 179.21899999999997, - "LOGP": 0.8885999999999998, - "TPSA": 63.32000000000001, - "POPULARITY": 14.6, + "ANALOG": "X", + "MOL_WT": 179.19699999999997, + "LOGP": -1.413, + "TPSA": 97.46000000000001, + "POPULARITY": 4.8, "PROTECTED": "TRUE", - "SMILES": "NCC(Cc1(ccccc1))C(=O)O", - "INCHIKEY": "DJYVEBBGKNAHKE-UHFFFAOYSA-N" + "SMILES": "NC1(CS(=O)(=O)C1)CC(=O)O", + "INCHIKEY": "ISSWPXBHTZBQKU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "3-amino-bicyclo221heptane-2-CO2H_1R2S_3R_4S", - "FULL_NAME": "(1R,2S,3R,4S)-3-Aminobicyclo[2.2.1]heptane-2-carboxylic acid", - "IUPAC_CONDENSED": "3-amino-bicyclo[2.2.1]heptane-2-CO2H(1R,2S,3R,4S)", - "IUPAC": "(1R,2S,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid", + "PQ_SYMBOL": "thiolane-11-dioxide-3-yl_3amino_Ac", + "FULL_NAME": "2-(3-Amino-1,1-dioxidotetrahydrothiophen-3-yl)acetic acid", + "IUPAC_CONDENSED": "thiolane-1,1-dioxide-3-yl(3-amino)Ac", + "IUPAC": "2-(3-amino-1,1-dioxothiolan-3-yl)acetic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "X", - "MOL_WT": 155.197, - "LOGP": 0.44439999999999985, - "TPSA": 63.32000000000001, - "POPULARITY": 7.5, + "MOL_WT": 193.22399999999996, + "LOGP": -1.0229000000000004, + "TPSA": 97.46000000000001, + "POPULARITY": 3.5, "PROTECTED": "TRUE", - "SMILES": "N[C@H]1[C@H]([C@@H]2(CC[C@H]1C2))C(=O)O", - "INCHIKEY": "JSYLGUSANAWARQ-JRTVQGFMSA-N" + "SMILES": "NC1(CCS(=O)(=O)C1)CC(=O)O", + "INCHIKEY": "QXVYZMWKLNCBBU-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bPro_R_4SPh", - "FULL_NAME": "(3R,4S)-4-Phenylpyrrolidine-3-carboxylic acid", - "IUPAC_CONDENSED": "bPro(R,4S-Ph)", - "IUPAC": "(3R,4S)-4-phenylpyrrolidine-3-carboxylic acid", + "PQ_SYMBOL": "thiomorpholin-3-ylAc", + "FULL_NAME": "2-(Thiomorpholin-3-yl)acetic acid", + "IUPAC_CONDENSED": "thiomorpholin-3-ylAc", + "IUPAC": "2-(thiomorpholin-3-yl)acetic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "Pro", - "MOL_WT": 191.23, - "LOGP": 1.0742, + "MOL_WT": 161.226, + "LOGP": 0.16609999999999986, "TPSA": 49.33, - "POPULARITY": 9.2, + "POPULARITY": 5.0, "PROTECTED": "TRUE", - "SMILES": "N1C[C@@H]([C@H](C1)c2(ccccc2))C(=O)O", - "INCHIKEY": "XTJDGOQYFKHEJR-ZJUUUORDSA-N" + "SMILES": "N1C(CSCC1)CC(=O)O", + "INCHIKEY": "LGAAALNRLPZWHG-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ph-bAla", - "FULL_NAME": "Indoline-3-carboxylic acid", - "IUPAC_CONDENSED": "Ph-bAla", - "IUPAC": "indoline-3-carboxylic acid", + "PQ_SYMBOL": "thiomorpholine-11-dioxide-2-CO2H", + "FULL_NAME": "1,1-Dioxo-1lambda6-thiomorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "thiomorpholine-1,1-dioxide-2-CO2H", + "IUPAC": "1,1-dioxothiomorpholine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", "ANALOG": "Pro", - "MOL_WT": 163.17599999999996, - "LOGP": 1.2802999999999998, - "TPSA": 49.33, - "POPULARITY": 9.7, + "MOL_WT": 179.19699999999997, + "LOGP": -1.5423999999999993, + "TPSA": 83.47, + "POPULARITY": 5.7, "PROTECTED": "TRUE", - "SMILES": "N1CC(c2(ccccc12))C(=O)O", - "INCHIKEY": "RXHBTEVUVWXEBO-UHFFFAOYSA-N" + "SMILES": "N1CC(S(=O)(=O)CC1)C(=O)O", + "INCHIKEY": "FSAJNBTYVVGXJJ-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3RBn_3Br", - "FULL_NAME": "(R)-3-Amino-4-(3-bromophenyl)butanoic acid", - "IUPAC_CONDENSED": "bAla(3R-Bn(3-Br))", - "IUPAC": "(3R)-3-amino-4-(3-bromophenyl)butanoic acid", + "PQ_SYMBOL": "thiomorpholine-11-dioxide-2-CO2H_66diMe", + "FULL_NAME": "6,6-Dimethyl-1,1-dioxo-1lambda6-thiomorpholine-2-carboxylic acid", + "IUPAC_CONDENSED": "thiomorpholine-1,1-dioxide-2-CO2H(6,6-diMe)", + "IUPAC": "6,6-dimethyl-1,1-dioxothiomorpholine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "Phe", - "MOL_WT": 258.11499999999995, - "LOGP": 1.7936, - "TPSA": 63.32000000000001, - "POPULARITY": 5.8, + "ANALOG": "Pro", + "MOL_WT": 207.25099999999998, 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"PROTECTED": "TRUE", - "SMILES": "N[C@H](CCC#C)C(=O)O", - "INCHIKEY": "SCGJGNWMYSYORS-RXMQYKEDSA-N" + "SMILES": "N1CC(S(=O)(=O)CC1)CC(=O)O", + "INCHIKEY": "PYISWZMXXJKSQB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "D-Pro_4SN3", - "FULL_NAME": "(2R,4S)-4-Azidopyrrolidine-2-carboxylic acid", - "IUPAC_CONDENSED": "D-Pro(4S-N3)", - "IUPAC": "(2R,4S)-4-azidopyrrolidine-2-carboxylic acid", + "PQ_SYMBOL": "thiomorpholine-11-dioxide-3-ylAc", + "FULL_NAME": "2-(1,1-Dioxo-1lambda6-thiomorpholin-3-yl)acetic acid", + "IUPAC_CONDENSED": "thiomorpholine-1,1-dioxide-3-ylAc", + "IUPAC": "2-(1,1-dioxothiomorpholin-3-yl)acetic acid", "TYPE": "Backbone", - "CLASS": "alpha", + "CLASS": "beta", "ANALOG": "Pro", - "MOL_WT": 156.14500000000004, - "LOGP": 0.11179999999999962, - "TPSA": 98.09000000000002, - "POPULARITY": 6.1, + "MOL_WT": 193.22399999999996, + "LOGP": -1.1522999999999997, + "TPSA": 83.47, + "POPULARITY": 4.3, "PROTECTED": "TRUE", - "SMILES": "N1[C@H](C[C@@H](C1)N=[N+]=[N-])C(=O)O", - "INCHIKEY": "PPRFZPZRQYPCER-IUYQGCFVSA-N" + "SMILES": "N1C(CS(=O)(=O)CC1)CC(=O)O", + "INCHIKEY": "PCUGNWPHLMMPCS-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "24-methanoPro", - "FULL_NAME": "2,4-Methanoproline", - "IUPAC_CONDENSED": "2,4-methanoPro", - "IUPAC": "2-azabicyclo[2.1.1]hexane-1-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Pro", - "MOL_WT": 127.14299999999999, - "LOGP": -0.17700000000000032, - "TPSA": 49.33, - "POPULARITY": 6.6, + "PQ_SYMBOL": "thymin-1-acetyl", + "FULL_NAME": "2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetic acid", + "IUPAC_CONDENSED": "thymin-1-acetyl", + "IUPAC": "2-(5-methyl-2,4-dioxo-1,3-diazacyclohex-5-en-1-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 184.15099999999998, + "LOGP": -1.07038, + "TPSA": 92.16000000000001, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "N1C2(CC(C1)C2)C(=O)O", - "INCHIKEY": "XEVFXAFXZZYFSX-UHFFFAOYSA-N" + "SMILES": "O=c1[nH]c(=O)n(cc1C)CC(=O)O", + "INCHIKEY": "TZDMCKHDYUDRMB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_2Rcyclobutane", - "FULL_NAME": "(1R,2S)-2-Aminocyclobutanecarboxylic acid", - "IUPAC_CONDENSED": "bAla(2R-cyclobutane)", - "IUPAC": "(1R,2S)-2-aminocyclobutanecarboxylic acid", + "PQ_SYMBOL": "trans-3-aminomethyl-cyclobutane-1-CO2H", + "FULL_NAME": "3-(Aminomethyl)cyclobutanecarboxylic acid", + "IUPAC_CONDENSED": "trans-3-aminomethyl-cyclobutane-1-CO2H", + "IUPAC": "3-(aminomethyl)cyclobutane-1-carboxylic acid", "TYPE": "Backbone", - "CLASS": "beta", + "CLASS": "delta", "ANALOG": "Ala", - "MOL_WT": 115.13199999999999, - "LOGP": -0.19170000000000004, + "MOL_WT": 129.159, + "LOGP": 0.05590000000000023, "TPSA": 63.32000000000001, - "POPULARITY": 5.1, + "POPULARITY": 6.8, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]1[C@@H](CC1)C(=O)O", - "INCHIKEY": "NSQMWZLLTGEDQU-DMTCNVIQSA-N" + "SMILES": "NC[C@H]1C[C@@H](C1)C(=O)O", + "INCHIKEY": "INKSBOBJGZMVTL-URHBZAFASA-N" }, { - "PQ_SYMBOL": "NcHex4NH2-G", - "FULL_NAME": "4-Aminocyclohexylglycine", - "IUPAC_CONDENSED": "cHex(4-NH2)-Gly", - "IUPAC": "2-((4-aminocyclohexyl)amino)acetic acid", + "PQ_SYMBOL": "trans-Ac4c_3F", + "FULL_NAME": "Fluciclovine", + "IUPAC_CONDENSED": "trans-Ac4c(3-F)", + "IUPAC": "1-amino-3-fluorocyclobutane-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Gly", - "MOL_WT": 172.228, - "LOGP": -0.06950000000000017, - "TPSA": 75.35, - "POPULARITY": 6.7, + "ANALOG": "X", + "MOL_WT": 133.122, + "LOGP": -0.09960000000000041, + "TPSA": 63.32000000000001, + "POPULARITY": 6.3, "PROTECTED": "TRUE", - "SMILES": "N(C1(CCC(N)CC1))CC(=O)O", - "INCHIKEY": "SNQBKCVWLYISGN-UHFFFAOYSA-N" + "SMILES": "N[C@]1(C[C@H](F)C1)C(=O)O", + "INCHIKEY": "NTEDWGYJNHZKQW-IWLYVCSRSA-N" }, { - "PQ_SYMBOL": "Nip_5MeNH2", - "FULL_NAME": "5-(Aminomethyl)piperidine-3-carboxylic acid", - "IUPAC_CONDENSED": "Nip(5-MeNH2)", - "IUPAC": "5-(aminomethyl)piperidine-3-carboxylic acid", - "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "Pro", - "MOL_WT": 158.20100000000002, - "LOGP": -0.7445999999999995, - "TPSA": 75.35, - "POPULARITY": 8, + "PQ_SYMBOL": "trans-Ac4c_3MeOH", + "FULL_NAME": "1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid", + "IUPAC_CONDENSED": "trans-Ac4c(3-MeOH)", + "IUPAC": "(1R,3S)-1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 145.15800000000002, + "LOGP": -0.8292000000000004, + "TPSA": 83.55, + "POPULARITY": 7.1, "PROTECTED": "TRUE", - "SMILES": "N1CC(CC(CN)C1)C(=O)O", - "INCHIKEY": "AGLZAPCVLBFPQX-UHFFFAOYSA-N" + "SMILES": "N[C@]1(C[C@H](CO)C1)C(=O)O", + "INCHIKEY": "URCBHRLIPUAWTF-DTXYKFKXSA-N" }, { - "PQ_SYMBOL": "Ser_iBu", - "FULL_NAME": "(2S)-2-Amino-3-(2-methylpropoxy)propanoic acid", - "IUPAC_CONDENSED": "Ser(iBu)", - "IUPAC": "(2S)-2-amino-3-isobutoxypropanoic acid", + "PQ_SYMBOL": "trans-Ac4c_3OH", + "FULL_NAME": "trans-1-Amino-3-hydroxycyclobutanecarboxylic acid", + "IUPAC_CONDENSED": "trans-Ac4c(3-OH)", + "IUPAC": "(1R,3S)-1-amino-3-hydroxycyclobutane-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", "ANALOG": "Ser", - "MOL_WT": 161.201, - "LOGP": 0.07089999999999946, - "TPSA": 72.55, - "POPULARITY": 8, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](COCC(C)C)C(=O)O", - "INCHIKEY": "WOWUEKKBANWFSQ-LURJTMIESA-N" - }, - { - "PQ_SYMBOL": "Gaba_3Bn", - "FULL_NAME": "4-Amino-3-benzylbutanoic acid", - "IUPAC_CONDENSED": "Gaba(3-Bn)", - "IUPAC": "4-amino-3-benzylbutanoic acid", - "TYPE": "Backbone", - "CLASS": "gamma", - "ANALOG": "Phe", - "MOL_WT": 193.24599999999995, - "LOGP": 1.2787, - "TPSA": 63.32000000000001, - "POPULARITY": 11.6, - "PROTECTED": "TRUE", - "SMILES": "NCC(Cc1(ccccc1))CC(=O)O", - "INCHIKEY": "SMWZNXFMLNNMFB-UHFFFAOYSA-N" - }, - { - "PQ_SYMBOL": "Dap_3RMe_N3", - "FULL_NAME": "(2S,3R)-2-amino-3-azidobutanoic acid", - "IUPAC_CONDENSED": "Dap(3R-Me,N3)", - "IUPAC": "(2S,3R)-2-amino-3-azidobutanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 144.13400000000001, - "LOGP": 0.09709999999999991, - "TPSA": 112.08, - "POPULARITY": 3.2, + "MOL_WT": 131.131, + "LOGP": -1.0768000000000006, + "TPSA": 83.55, + "POPULARITY": 4.9, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@@H](C)N=[N+]=[N-])C(=O)O", - "INCHIKEY": "VFSRYBKOKKWXQW-GBXIJSLDSA-N" + "SMILES": "N[C@@]1(C[C@@H](O)C1)C(=O)O", + "INCHIKEY": "OEQBVNDAVKXWBS-IWLYVCSRSA-N" }, { - "PQ_SYMBOL": "Dap_3SMe", - "FULL_NAME": "(2S,3S)-2,3-Diaminobutanoic acid", - "IUPAC_CONDENSED": "Dap(3S-Me)", - "IUPAC": "(2S,3S)-2,3-diaminobutanoic acid", + "PQ_SYMBOL": "trans-Ac6c_4amino", + "FULL_NAME": "trans-Ac6c(4-amino)", + "IUPAC_CONDENSED": "trans-Ac6c(4-amino)", + "IUPAC": "(1r,4r)-1,4-diaminocyclohexane-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 118.136, - "LOGP": -1.2544999999999995, + "ANALOG": "Lys", + "MOL_WT": 158.20100000000002, + "LOGP": -0.33020000000000055, "TPSA": 89.34, - "POPULARITY": 11, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "N[C@@H]([C@H](C)N)C(=O)O", - "INCHIKEY": "SXGMVGOVILIERA-HRFVKAFMSA-N" + "SMILES": "N[C@]1(CC[C@H](N)CC1)C(=O)O", + "INCHIKEY": "NXXVAESNIUKCIV-KBTIHESUSA-N" }, { - "PQ_SYMBOL": "4-aza-Ac6c_g_g_g_gtetraMe_OH", - "FULL_NAME": "4-Amino-1-oxyl-2,2,6,6-tetramethylpiperidine-4-carboxylic acid", - "IUPAC_CONDENSED": "4-aza-Ac6c(g,g,g,g-tetraMe,OH)", - "IUPAC": "4-amino-1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylic acid", + "PQ_SYMBOL": "trans-bAlacyclobutane_1R_2R", + "FULL_NAME": "2-Aminocyclobutanecarboxylic acid, trans-", + "IUPAC_CONDENSED": "trans-bAla(cyclobutane)(1R,2R)", + "IUPAC": "(1R,2R)-2-aminocyclobutanecarboxylic acid", "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "X", - "MOL_WT": 216.28099999999998, - "LOGP": 0.8106999999999998, - "TPSA": 86.79, - "POPULARITY": 3.5, + "CLASS": "beta", + "ANALOG": "Ala", + "MOL_WT": 115.13199999999999, + "LOGP": -0.19170000000000004, + "TPSA": 63.32000000000001, + "POPULARITY": 5.4, "PROTECTED": "TRUE", - "SMILES": "NC1(CC(C)(C)N(O)C(C)(C)C1)C(=O)O", - "INCHIKEY": "BYTZPINCZITWEC-UHFFFAOYSA-N" + "SMILES": "N[C@H]1[C@@H](CC1)C(=O)O", + "INCHIKEY": "NSQMWZLLTGEDQU-QWWZWVQMSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_4CF3", - "FULL_NAME": "3-Amino-3-(4-Trifluoromethylphenyl)-Propionic Acid", - "IUPAC_CONDENSED": "bAla(3-Ph(4-CF3))", - "IUPAC": "3-amino-3-(4-(trifluoromethyl)phenyl)propanoic acid", + "PQ_SYMBOL": "trans-bAlacyclobutane_1S_2S", + "FULL_NAME": "(1S,2S)-2-Aminocyclobutanecarboxylic acid", + "IUPAC_CONDENSED": "trans-bAla(cyclobutane)(1S,2S)", + "IUPAC": "trans-(1S,2S)-2-aminocyclobutane-1-carboxylic acid", "TYPE": "Backbone", "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 233.18899999999994, - "LOGP": 2.1799, + "ANALOG": "Ala", + "MOL_WT": 115.13199999999999, + "LOGP": -0.19170000000000004, "TPSA": 63.32000000000001, - "POPULARITY": 7.9, + "POPULARITY": 2.2, "PROTECTED": "TRUE", - "SMILES": "NC(c1(ccc(cc1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "ABDRZHVLIRZFQO-UHFFFAOYSA-N" + "SMILES": "N[C@@H]1[C@H](CC1)C(=O)O", + "INCHIKEY": "NSQMWZLLTGEDQU-IMJSIDKUSA-N" }, { - "PQ_SYMBOL": "Glu-al", - "FULL_NAME": "(4S)-4-Amino-5-oxopentanoic acid", - "IUPAC_CONDENSED": "Glu-al", - "IUPAC": "(4S)-4-amino-5-oxopentanoic acid", - "TYPE": "Backbone", - "CLASS": "gamma", + "PQ_SYMBOL": "uracil-1-acetyl", + "FULL_NAME": "2-(2,4-dioxopyrimidin-1-yl)acetic acid", + "IUPAC_CONDENSED": "uracil-1-acetyl", + "IUPAC": "2-(2,4-dioxo-1,3-diazacyclohex-5-en-1-yl)acetic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 131.131, - "LOGP": -0.6226000000000003, - "TPSA": 80.39, - "POPULARITY": 15.6, + "MOL_WT": 170.124, + "LOGP": -1.3787999999999996, + "TPSA": 92.16000000000001, + "POPULARITY": 15.1, "PROTECTED": "TRUE", - "SMILES": "N[C@H](C=O)CCC(=O)O", - "INCHIKEY": "MPUUQNGXJSEWTF-BYPYZUCNSA-N" + "SMILES": "O=c1ccn(c(=O)[nH]1)CC(=O)O", + "INCHIKEY": "ZFNQFXDDQAEAFI-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "Ser_PyranoseNAc3OAc_RSSR", - "FULL_NAME": "(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid", - "IUPAC_CONDENSED": "Ser(Pyranose-NAc-3OAc(RSSR))", - "IUPAC": "(2S)-3-(((2R,3R,4R,5S,6R)-6-((acetoxy)methyl)-3-methylcarbonylamino-4,5-bis(acetoxy)-oxan-2-yl)oxy)-2-aminopropanoic acid", - "TYPE": "Backbone", - "CLASS": "alpha", - "ANALOG": "Ser", - "MOL_WT": 434.39800000000014, - "LOGP": -1.928999999999994, - "TPSA": 189.78, - "POPULARITY": 3.1, + "PQ_SYMBOL": "uracil-6-carbonyl", + "FULL_NAME": "2,4-dioxo-1H-pyrimidine-6-carboxylic acid", + "IUPAC_CONDENSED": "uracil-6-carbonyl", + "IUPAC": "2,6-dioxo-1,3-diazacyclohex-4-ene-4-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", + "ANALOG": "X", + "MOL_WT": 156.097, + "LOGP": -1.2386000000000001, + "TPSA": 103.02, + "POPULARITY": 11.4, "PROTECTED": "TRUE", - "SMILES": "N[C@@H](CO[C@@H]1(O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1NC(=O)C))C(=O)O", - "INCHIKEY": "PKLDPSAWBZVIQW-WTUOYXTGSA-N" + "SMILES": "[nH]1c(=O)cc([nH]c1=O)C(=O)O", + "INCHIKEY": "PXQPEWDEAKTCGB-UHFFFAOYSA-N" }, { - "PQ_SYMBOL": "bAla_3CF3", - "FULL_NAME": "3-Amino-4,4,4-trifluorobutyric acid", - "IUPAC_CONDENSED": "bAla(3-CF3)", - "IUPAC": "3-amino-4,4,4-trifluorobutanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", + "PQ_SYMBOL": "valacyclovir", + "FULL_NAME": "2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate", + "IUPAC_CONDENSED": "valacyclovir", + "IUPAC": "2-(((3-amino-5-oxo-2,4,7,9-tetraazabicyclo[4.3.0]nona-1(6),2,7-trien-9-yl)methyl)oxy)ethyl (2S)-2-amino-3-methylbutanoate", + "TYPE": "C-term cap", + "CLASS": "c_cap", "ANALOG": "X", - "MOL_WT": 157.091, - "LOGP": 0.3507, - "TPSA": 63.32000000000001, - "POPULARITY": 8.5, + "MOL_WT": 324.341, + "LOGP": -0.7975999999999985, + "TPSA": 151.14, + "POPULARITY": 8.2, "PROTECTED": "TRUE", - "SMILES": "NC(C(F)(F)F)CC(=O)O", - "INCHIKEY": "XRXQOEWWPPJVII-UHFFFAOYSA-N" + "SMILES": "N[C@@H](C(C)C)C(=O)OCCOCn2c1nc(N)[nH]c(=O)c1nc2", + "INCHIKEY": "HDOVUKNUBWVHOX-QMMMGPOBSA-N" }, { - "PQ_SYMBOL": "bAla_3Ph_3CF3", - "FULL_NAME": "3-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid", - "IUPAC_CONDENSED": "bAla(3-Ph(3-CF3))", - "IUPAC": "3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid", - "TYPE": "Backbone", - "CLASS": "beta", + "PQ_SYMBOL": "vinyl-Pro", + "FULL_NAME": "1-ethenyl-L-proline", + "IUPAC_CONDENSED": "vinyl-Pro", + "IUPAC": "(2S)-1-ethenylpyrrolidine-2-carboxylic acid", + "TYPE": "N-term cap", + "CLASS": "n_cap", "ANALOG": "X", - "MOL_WT": 233.18899999999994, - "LOGP": 2.1799, - "TPSA": 63.32000000000001, - "POPULARITY": 6.5, - "PROTECTED": "TRUE", - "SMILES": "NC(c1(cccc(c1)C(F)(F)F))CC(=O)O", - "INCHIKEY": "WZXBASRNQXYUIP-UHFFFAOYSA-N" + "MOL_WT": 141.17000000000002, + "LOGP": 0.6788999999999998, + "TPSA": 40.540000000000006, + "POPULARITY": 11.0, + "PROTECTED": "FALSE", + "SMILES": "C=CN1[C@@H](CCC1)C(=O)O", + "INCHIKEY": "XOTIFFOSEYHBBR-LURJTMIESA-N" }, { - "PQ_SYMBOL": "bAla_3SCF3", - "FULL_NAME": "(R)-3-Amino-4,4,4-trifluorobutanoic acid", - "IUPAC_CONDENSED": "bAla(3S-CF3)", - "IUPAC": "(3R)-3-amino-4,4,4-trifluorobutanoic acid", + "PQ_SYMBOL": "xiHyl", + "FULL_NAME": "(2S)-2,6-diamino-5-hydroxyhexanoic acid", + "IUPAC_CONDENSED": "xiHyl", + "IUPAC": "(2S)-2,6-diamino-5-hydroxyhexanoic acid", "TYPE": "Backbone", - "CLASS": "beta", - "ANALOG": "X", - "MOL_WT": 157.091, - "LOGP": 0.3507, - "TPSA": 63.32000000000001, - "POPULARITY": 5.9, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](C(F)(F)F)CC(=O)O", - "INCHIKEY": "XRXQOEWWPPJVII-UWTATZPHSA-N" + "CLASS": "alpha", + "ANALOG": "Lys", + "MOL_WT": 162.189, + "LOGP": -1.5018999999999991, + "TPSA": 109.57000000000001, + "POPULARITY": 3.9, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](CCC(O)CN)C(=O)O", + "INCHIKEY": "YSMODUONRAFBET-AKGZTFGVSA-N" }, { - "PQ_SYMBOL": "Phe_3F_4Cl", - "FULL_NAME": "(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid", - "IUPAC_CONDENSED": "Phe(3-F,4-Cl)", - "IUPAC": "(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid", + "PQ_SYMBOL": "xiHyp", + "FULL_NAME": "(2S)-4-hydroxypyrrolidine-2-carboxylic acid", + "IUPAC_CONDENSED": "xiHyp", + "IUPAC": "(2S)-4-hydroxypyrrolidine-2-carboxylic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 217.62699999999998, - "LOGP": 1.4335000000000002, - "TPSA": 63.32000000000001, - "POPULARITY": 3.2, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Cl)c(F)c1))C(=O)O", - "INCHIKEY": "GARTVDUTCAAMSC-QMMMGPOBSA-N" + "ANALOG": "Pro", + "MOL_WT": 131.131, + "LOGP": -1.2062000000000004, + "TPSA": 69.56, + "POPULARITY": 10.5, + "PROTECTED": "FALSE", + "SMILES": "N1[C@@H](CC(O)C1)C(=O)O", + "INCHIKEY": "PMMYEEVYMWASQN-BKLSDQPFSA-N" }, { - "PQ_SYMBOL": "NMe-Phe_3F", - "FULL_NAME": "(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid", - "IUPAC_CONDENSED": "Me-Phe(3-F)", - "IUPAC": "(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid", + "PQ_SYMBOL": "xiIle", + "FULL_NAME": "(2S)-2-amino-3-methylpentanoic acid", + "IUPAC_CONDENSED": "xiIle", + "IUPAC": "(2S)-2-amino-3-methylpentanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 197.20899999999997, - "LOGP": 1.0407999999999997, - "TPSA": 49.33, - "POPULARITY": 7.3, - "PROTECTED": "TRUE", - "SMILES": "N(C)[C@@H](Cc1(cccc(F)c1))C(=O)O", - "INCHIKEY": "ZRMVYUADMZBKGO-VIFPVBQESA-N" + "ANALOG": "Ile", + "MOL_WT": 131.175, + "LOGP": 0.44439999999999985, + "TPSA": 63.32000000000001, + "POPULARITY": 12.4, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(C)CC)C(=O)O", + "INCHIKEY": "AGPKZVBTJJNPAG-AKGZTFGVSA-N" }, { - "PQ_SYMBOL": "Ala_pyrid2yl_5Br", - "FULL_NAME": "(2S)-2-amino-3-(5-bromopyridin-2-yl)propanoic acid", - "IUPAC_CONDENSED": "Ala(pyrid-2-yl(5-Br))", - "IUPAC": "(2S)-2-amino-3-(5-bromopyridin-2-yl)propanoic acid", + "PQ_SYMBOL": "xiThr", + "FULL_NAME": "(2S)-2-amino-3-hydroxybutanoic acid", + "IUPAC_CONDENSED": "xiThr", + "IUPAC": "(2S)-2-amino-3-hydroxybutanoic acid", "TYPE": "Backbone", "CLASS": "alpha", - "ANALOG": "Phe", - "MOL_WT": 245.07599999999996, - "LOGP": 0.7985, - "TPSA": 76.21, - "POPULARITY": 3, - "PROTECTED": "TRUE", - "SMILES": "N[C@@H](Cc1(ccc(Br)cn1))C(=O)O", - "INCHIKEY": "KGYVEAZKKOLWLQ-ZETCQYMHSA-N" + "ANALOG": "Thr", + "MOL_WT": 119.11999999999999, + "LOGP": -1.2209, + "TPSA": 83.55, + "POPULARITY": 11.2, + "PROTECTED": "FALSE", + "SMILES": "N[C@@H](C(O)C)C(=O)O", + "INCHIKEY": "AYFVYJQAPQTCCC-NFJMKROFSA-N" } ] diff --git a/scripts/convert.py b/scripts/convert.py index fce4317..b116c0e 100755 --- a/scripts/convert.py +++ b/scripts/convert.py @@ -117,7 +117,7 @@ def write_sdf(records: list[dict[str, Any]], output_path: Path) -> None: if molecule is None: raise ValueError(f"{record_name} has an invalid SMILES value") - rdDepictor.Compute2DCoords(molecule, canonOrient=True) + rdDepictor.Compute2DCoords(molecule, canonOrient=True, useRingTemplates=True) title = str(symbol or "") molecule.SetProp("_Name", title) molecule.SetProp("rName", title)