"""Definitions and properties of amino-acids adapted from p2smi (https://github.com/AaronFeller/p2smi)""" # Natural Amino-acids: all_aminos = { "Phenylglycine": { "Code": "PG", "Formula": "C8H9NO2", "Letter": "Ḁ", "MolWeight": 151.063328528, "SMILES": "N[C@@H](c1ccccc1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-methoxy-Phenylalanine": { "Code": "0A1", "Formula": "C10H13NO3", "Letter": "Ạ", "MolWeight": 195.089543276, "SMILES": "N[C@@H](Cc1ccc(OC)cc1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "7-hydroxy-l-tryptophan": { "Code": "0AF", "Formula": "C11H12N2O3", "Letter": "Ả", "MolWeight": 220.084792244, "SMILES": "N[C@@H](Cc1c[nH]c2c1cccc2O)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-carbamimidoyl-l-phenylalanine": { "Code": "0BN", "Formula": "C10H13N3O2", "Letter": "Ấ", "MolWeight": 207.100776656, "SMILES": "N[C@@H](Cc1ccc(cc1)C(=N)N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": "N[C@@H](Cc1ccc(cc1)C(=N*)N)C(=O)O", }, "4-chloro-Phenylalanine": { "Code": "4CP", "Formula": "C9H10ClNO2", "Letter": "Ầ", "MolWeight": 199.04000624, "SMILES": "N[C@@H](Cc1ccc(cc1)Cl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "2-Allyl-glycine": { "Code": "2AG", "Formula": "C7H11NO5", "Letter": "Ẫ", "MolWeight": 189.063722452, "SMILES": "N[C@@H](CCCC(C(=O)O)=O)C(=O)O", "cterm": "N[C@@H](CCCC(C*(=O))=O)C(=O)O", "disulphide": False, "ester": False, "nterm": False, }, "3-methyl-aspartic-acid": { "Code": "2AS", "Formula": "C5H9NO4", "Letter": "Ậ", "MolWeight": 147.053157768, "SMILES": "N[C@H]([C@H](C)(C(=O)O))C(=O)O", "cterm": "N[C@H]([C@H](C)(C*(=O)))C(=O)O", "disulphide": False, "ester": False, "nterm": False, }, "s-(difluoromethyl)-homocysteine": { "Code": "2FM", "Formula": "C5H9F2NO2S", "Letter": "Ắ", "MolWeight": 185.032205968, "SMILES": "N[C@@H](CCSC(F)F)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "2-fluoro-l-histidine": { "Code": "2HF", "Formula": "C6H12FN3O2", "Letter": "Ằ", "MolWeight": 177.091354844, "SMILES": "N[C@@H](C[C@@H]1CN[C@@H](N1)F)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "2-fluoro-l-histidine(1)": { "Code": "2HF1", "Formula": "C6H8FN3O2", "Letter": "Ẳ", "MolWeight": 173.060054716, "SMILES": "N[C@@H](Cc1cnc(F)N1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "2-fluoro-l-histidine(2)": { "Code": "2HF2", "Formula": "C6H8FN3O2", "Letter": "Ẵ", "MolWeight": 173.060054716, "SMILES": "N[C@@H](Cc1c[nH]c(n1)F)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "l-2-amino-6-methylene-pimelic-acid": { "Code": "2NP", "Formula": "C8H13NO4", "Letter": "Ặ", "MolWeight": 187.084457896, "SMILES": "N[C@@H](CCCC(=C)C(=O)O)C(=O)O", "cterm": "N[C@@H](CCCC(=C)C*(=O))C(=O)O", "disulphide": False, "ester": False, "nterm": False, }, "3-(4H-thieno[3,2-b]pyrrol-6-yl)-L-alanine": { "Code": "32T", "Formula": "C9H10N2O2S", "Letter": "Ḃ", "MolWeight": 210.04629856, "SMILES": "N[C@H](Cc1c[nH]c2c1scc2)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3-cyano-phenylalanine": { "Code": "3CF", "Formula": "C10H10N2O2", "Letter": "Ḅ", "MolWeight": 190.07422756, "SMILES": "N[C@@H](Cc1cccc(C#N)c1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "(2s)-amino(3,5-dihydroxyphenyl)-ethanoic-acid": { "Code": "3FG", "Formula": "C8H9NO4", "Letter": "Ḇ", "MolWeight": 183.053157768, "SMILES": "N[C@@H](c1cc(O)cc(c1)O)C(=O)O", "cterm": False, "disulphide": False, "ester": "N[C@@H](c1cc(O*)cc(c1)O)C(=O)O", "nterm": False, }, "4-hydroxy-glutamic-acid": { "Code": "3GL", "Formula": "C5H9NO5", "Letter": "Ḉ", "MolWeight": 163.048072388, "SMILES": "N[C@@H](C[C@@H](C(=O)O)O)C(=O)O", "cterm": "N[C@@H](C[C@@H](C*(=O))O)C(=O)O", "disulphide": False, "ester": False, "nterm": False, }, "3-Chloro-tyrosine": { "Code": "3MY", "Formula": "C9H10ClNO3", "Letter": "Ḋ", "MolWeight": 215.03492086, "SMILES": "N[C@H](Cc1ccc(c(c1)Cl)O)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-Bromo-phenylalanine": { "Code": "4BF", "Formula": "C9H10BrNO2", "Letter": "Ḍ", "MolWeight": 242.98949066, "SMILES": "N[C@@H](Cc1ccc(cc1)Br)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-cyano-phenylalanine": { "Code": "4CF", "Formula": "C10H10N2O2", "Letter": "Ḏ", "MolWeight": 190.07422756, "SMILES": "N[C@@H](Cc1ccc(cc1)C#N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "nitrilo-l-methionine": { "Code": "4CY", "Formula": "C5H8N2O2S", "Letter": "Ḑ", "MolWeight": 160.030648496, "SMILES": "N[C@@H](CCSC#N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-fluoro-tryptophan": { "Code": "4FW", "Formula": "C11H11FN2O2", "Letter": "Ḓ", "MolWeight": 222.080455812, "SMILES": "N[C@@H](Cc1c[nH]c2c1c(F)ccc2)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-hydroxymethyl-phenylalanine": { "Code": "4HMP", "Formula": "C10H13NO3", "Letter": "Ḕ", "MolWeight": 195.089543276, "SMILES": "N[C@@H](Cc1ccc(CO)cc1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-hydroxy-tryptophan": { "Code": "4HT", "Formula": "C11H12N2O3", "Letter": "Ḗ", "MolWeight": 220.084792244, "SMILES": "N[C@@H](Cc1c[nH]c2c1c(O)ccc2)C(=O)O", "cterm": False, "disulphide": False, "ester": "N[C@@H](Cc1c[nH]c2c1c(O*)ccc2)C(=O)O", "nterm": False, }, "4-amino-l-tryptophan": { "Code": "4IN", "Formula": "C11H13N3O2", "Letter": "Ḙ", "MolWeight": 219.100776656, "SMILES": "N[C@@H](Cc1c[nH]c2c1c(N)ccc2)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-methyl-phenylalanine": { "Code": "4PH", "Formula": "C10H13NO2", "Letter": "Ḛ", "MolWeight": 179.094628656, "SMILES": "N[C@@H](Cc1ccc(cc1)C)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "6-carboxylysine": { "Code": "6CL", "Formula": "C7H14N2O4", "Letter": "Ḝ", "MolWeight": 190.095356928, "SMILES": "N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O", "cterm": "N[C@@H](CCC[C@H](C*(=O))N)C(=O)O", "disulphide": False, "ester": False, "nterm": "N[C@@H](CCC[C@H](C(=O)O)N*)C(=O)O", }, "6-chloro-l-tryptophan": { "Code": "6CW", "Formula": "C11H11ClN2O2", "Letter": "Ẹ", "MolWeight": 238.050905272, "SMILES": "N[C@@H](Cc1c[nH]c2c1ccc(c2)Cl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "2-amino-5-hydroxypentanoic-acid": { "Code": "AA4", "Formula": "C5H11NO3", "Letter": "Ẻ", "MolWeight": 133.073893212, "SMILES": "N[C@@H](CCCO)C(=O)O", "cterm": False, "disulphide": False, "ester": "N[C@@H](CCCO*)C(=O)O", "nterm": False, }, "2-Aminobutyric-acid": { "Code": "ABA", "Formula": "C4H9NO2", "Letter": "Ẽ", "MolWeight": 103.063328528, "SMILES": "N[C@@H](CC)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "cis-amiclenomycin": { "Code": "ACZ", "Formula": "C10H16N2O2", "Letter": "Ế", "MolWeight": 196.121177752, "SMILES": "N[C@@H](CC[C@@H]1C=C[C@@H](C=C1)N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": "N[C@@H](CC[C@@H]1C=C[C@@H](C=C1)N*)C(=O)O", }, "Adamanthane": { "Code": "ADAM", "Formula": "C13H21NO2", "Letter": "Ề", "MolWeight": 223.157228912, "SMILES": "N[C@@H](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "5-methyl-arginine": { "Code": "AGM", "Formula": "C7H16N4O2", "Letter": "Ể", "MolWeight": 188.127325752, "SMILES": "N[C@@H](CC[C@H](C)NC(=N)N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": "N[C@@H](CC[C@H](C)NC(=N*)N)C(=O)O", }, "beta-hydroxyasparagine": { "Code": "AHB", "Formula": "C4H8N2O4", "Letter": "Ễ", "MolWeight": 148.048406736, "SMILES": "N[C@@H]([C@@H](C(=O)N)O)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "2-Aminoheptanoic-acid": { "Code": "AHP", "Formula": "C7H15NO2", "Letter": "Ệ", "MolWeight": 145.11027872, "SMILES": "N[C@@H](CCCCC)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3-cyclohexyl-alanine": { "Code": "ALC", "Formula": "C9H17NO2", "Letter": "Ḟ", "MolWeight": 171.125928784, "SMILES": "N[C@@H](CC1CCCCC1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "1-Naphthyl-alanine": { "Code": "ALN", "Formula": "C13H13NO2", "Letter": "Ḡ", "MolWeight": 215.094628656, "SMILES": "N[C@@H](Cc1cccc2c1cccc2)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "Allo-threonine": { "Code": "ALO", "Formula": "C4H9NO3", "Letter": "Ḣ", "MolWeight": 119.058243148, "SMILES": "N[C@@H]([C@H](C)O)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3-(9-anthryl)-alanine": { "Code": "ANTH", "Formula": "C17H15NO2", "Letter": "Ḥ", "MolWeight": 265.11027872, "SMILES": "N[C@@H](Cc1c2ccccc2cc2c1cccc2)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3-Methyl-phenylalanine": { "Code": "APD", "Formula": "C10H13NO2", "Letter": "Ḧ", "MolWeight": 179.094628656, "SMILES": "N[C@@H](Cc1cccc(c1)C)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "m-amidinophenyl-3-alanine": { "Code": "APM", "Formula": "C10H13N3O2", "Letter": "Ḩ", "MolWeight": 207.100776656, "SMILES": "N[C@@H](Cc1cccc(c1)C(=N)N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": "N[C@@H](Cc1cccc(c1)C(=N*)N)C(=O)O", }, "c-gamma-hydroxy-arginine": { "Code": "ARO", "Formula": "C6H14N4O3", "Letter": "Ḫ", "MolWeight": 190.106590308, "SMILES": "N[C@@H](C[C@@H](O)CN=C(N)N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": "N[C@@H](C[C@@H](O)CN=C(N)N*)C(=O)O", }, "(2r)-2-amino-4-oxobutanoic-acid": { "Code": "AS2", "Formula": "C4H7NO3", "Letter": "Ỉ", "MolWeight": 117.042593084, "SMILES": "N[C@@H](CC=O)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "azido-alanine": { "Code": "AZDA", "Formula": "C3H7N4O2+", "Letter": "Ị", "MolWeight": 131.05635188409, "SMILES": "N[C@@H](CN=[N+]=N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "Phenylserine": { "Code": "BB8", "Formula": "C9H11NO3", "Letter": "Ḭ", "MolWeight": 181.073893212, "SMILES": "N[C@@H]([C@@H](O)c1ccccc1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "benzylcysteine": { "Code": "BCS", "Formula": "C10H13NO2S", "Letter": "Ḯ", "MolWeight": 211.066699656, "SMILES": "N[C@@H](CSCc1ccccc1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "beta-hydroxyaspartic-acid": { "Code": "BHD", "Formula": "C4H7NO5", "Letter": "Ḱ", "MolWeight": 149.032422324, "SMILES": "N[C@@H]([C@H](O)C(=O)O)C(=O)O", "cterm": "N[C@@H]([C@H](O)C*(=O))C(=O)O", "disulphide": False, "ester": False, "nterm": False, }, "4,4-biphenylalanine": { "Code": "BIF", "Formula": "C15H15NO2", "Letter": "Ḳ", "MolWeight": 241.11027872, "SMILES": "N[C@@H](Cc1ccc(cc1)c1ccccc1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "5-bromo-l-isoleucine": { "Code": "BIU", "Formula": "C6H12BrNO2", "Letter": "Ḵ", "MolWeight": 209.005140724, "SMILES": "N[C@@H]([C@@H](C)CCBr)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3-(3-benzothienyl)-alanine": { "Code": "BTH3", "Formula": "C11H11NO2S", "Letter": "Ḷ", "MolWeight": 221.051049592, "SMILES": "N[C@@H](Cc1csc2c1cccc2)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "6-bromo-tryptophan": { "Code": "BTR", "Formula": "C11H11BrN2O2", "Letter": "Ḹ", "MolWeight": 282.000389692, "SMILES": "N[C@@H](Cc1c[nH]c2c1ccc(c2)Br)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "Tertleucine": { "Code": "BUG", "Formula": "C6H13NO2", "Letter": "Ḻ", "MolWeight": 131.094628656, "SMILES": "N[C@@H](C(C)(C)C)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3-chloro-l-alanine": { "Code": "C2N", "Formula": "C3H6ClNO2", "Letter": "Ḽ", "MolWeight": 123.008706112, "SMILES": "N[C@@H](CCl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "canaline": { "Code": "CAN", "Formula": "C4H10N2O3", "Letter": "Ḿ", "MolWeight": 134.06914218, "SMILES": "N[C@@H](CCON)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": "N[C@@H](CCON*)C(=O)O", }, "carboxymethylated-cysteine": { "Code": "CCS", "Formula": "C5H9NO4S", "Letter": "Ṁ", "MolWeight": 179.025228768, "SMILES": "N[C@@H](CSCC(=O)O)C(=O)O", "cterm": "N[C@@H](CSCC*(=O))C(=O)O", "disulphide": False, "ester": False, "nterm": False, }, "Cyclohexylglycine": { "Code": "CHG", "Formula": "C8H15NO2", "Letter": "М̇", "MolWeight": 157.11027872, "SMILES": "N[C@@H](C1CCCCC1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3-chloro-4-hydroxy-phenylglycine": { "Code": "CHP", "Formula": "C8H8ClNO3", "Letter": "Ṅ", "MolWeight": 201.019270796, "SMILES": "N[C@@H](c1ccc(c(c1)Cl)O)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "Citrulline": { "Code": "CIR", "Formula": "C6H13N3O3", "Letter": "Ṇ", "MolWeight": 175.095691276, "SMILES": "N[C@@H](CCC[NH]C(=O)N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": "N[C@@H](CCC[NH]C(=O)N*)C(=O)O", }, "2-cyano-phenylalanine": { "Code": "CNP2", "Formula": "C10H10N2O2", "Letter": "Ṉ", "MolWeight": 190.07422756, "SMILES": "N[C@@H](Cc1ccccc1C#N)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "2,4-dichloro-phenylalanine": { "Code": "CP24", "Formula": "C9H9Cl2NO2", "Letter": "Ṋ", "MolWeight": 233.001033888, "SMILES": "N[C@@H](Cc1ccc(cc1Cl)Cl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3,4-dichloro-phenylalanine": { "Code": "CP34", "Formula": "C9H9Cl2NO2", "Letter": "Ọ", "MolWeight": 233.001033888, "SMILES": "N[C@@H](Cc1ccc(c(c1)Cl)Cl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3-Cyclopentyl-alanine": { "Code": "CPA3", "Formula": "C8H15NO2", "Letter": "Ỏ", "MolWeight": 157.11027872, "SMILES": "N[C@@H](CC1CCCC1)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "2-Chloro-phenylglycine": { "Code": "CPG2", "Formula": "C8H8ClNO2", "Letter": "Ố", "MolWeight": 185.024356176, "SMILES": "N[C@@H](c1ccccc1Cl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "3-Chloro-phenylglycine": { "Code": "CPG3", "Formula": "C8H8ClNO2", "Letter": "Ồ", "MolWeight": 185.024356176, "SMILES": "N[C@@H](c1cccc(c1)Cl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-Chloro-phenylglycine": { "Code": "CPG4", "Formula": "C8H8ClNO2", "Letter": "Ổ", "MolWeight": 185.024356176, "SMILES": "N[C@@H](c1ccc(cc1)Cl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "2-chloro-Phenylalanine": { "Code": "CPH2", "Formula": "C9H10ClNO2", "Letter": "Ỗ", "MolWeight": 199.04000624, "SMILES": "N[C@@H](Cc1ccccc1Cl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "s-acetonylcysteine": { "Code": "CSA", "Formula": "C6H11NO3S", "Letter": "Ộ", "MolWeight": 177.045964212, "SMILES": "N[C@@H](CSCC(=O)C)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "Selenocysteine": { "Code": "CSE", "Formula": "C3H7NO2Se", "Letter": "Ớ", "MolWeight": 168.964199764, "SMILES": "N[C@@H](C[SeH])C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "7-chloro-tryptophan": { "Code": "CTE", "Formula": "C11H11ClN2O2", "Letter": "Ờ", "MolWeight": 238.050905272, "SMILES": "N[C@@H](Cc1cNc2c1cccc2Cl)C(=O)O", "cterm": False, "disulphide": False, "ester": False, "nterm": False, }, "4-chloro-threonine": { "Code": "CTH", "Formula": "C4H8ClNO3", 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