 | | OLD | | Name: | 3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine | | Formula: | C14 H14 Br N3 O3 | | SMILES: | O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N | | InChi: | InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1 | | Definition date: | 2009-06-26 | | Last modified: | 2024-09-27 | | Release date: | 2012-10-12 | | Identifier: | 3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine |
|
 | | OLT | | Name: | O-METHYL-L-THREONINE | | Formula: | C5 H11 N O3 | | SMILES: | O=C(O)C(N)C(OC)C | | InChi: | InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1 | | Definition date: | 2005-09-02 | | Last modified: | 2024-09-27 | | Identifier: | O-methyl-L-threonine |
|
 | | OMH | | Name: | O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine | | Formula: | C4 H10 N O6 P | | SMILES: | O=P(O)(OC)OCC(N)C(=O)O | | InChi: | InChI=1S/C4H10NO6P/c1-10-12(8,9)11-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1 | | Definition date: | 2009-02-27 | | Last modified: | 2024-09-27 | | Identifier: | O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine |
|
 | | 3CD | | Name: | 3-(CHLOROACETYL) PYRIDINE ADENINE DINUCLEOTIDE | | Formula: | C22 H28 Cl N6 O14 P2 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(=O)CCl)[CH](O)[CH]3O | | InChi: | InChI=1S/C22H27ClN6O14P2/c23-4-11(30)10-2-1-3-28(5-10)21-17(33)15(31)12(41-21)6-39-44(35,36)43-45(37,38)40-7-13-16(32)18(34)22(42-13)29-9-27-14-19(24)25-8-26-20(14)29/h1-3,5,8-9,12-13,15-18,21-22,31-34H,4,6-7H2,(H3-,24,25,26,35,36,37,38)/p+1/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 | | Synonyms: | 3-CAPAD | | Definition date: | 2010-02-10 | | Last modified: | 2024-09-27 | | Identifier: | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-[3-(2-chloroethanoyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate |
|
 | | 3CF | | Name: | 3-cyano-L-phenylalanine | | Formula: | C10 H10 N2 O2 | | SMILES: | O=C(O)C(N)Cc1cccc(C#N)c1 | | InChi: | InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1 | | Definition date: | 2010-09-07 | | Last modified: | 2024-09-27 | | Identifier: | 3-cyano-L-phenylalanine |
|
 | | 3EG | | Name: | (2S)-2-amino-4,4,4-trifluorobutanoic acid | | Formula: | C4 H6 F3 N O2 | | SMILES: | FC(F)(F)CC(N)C(=O)O | | InChi: | InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1 | | Definition date: | 2011-10-13 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-2-amino-4,4,4-trifluorobutanoic acid |
|
 | | 3HL | | Name: | (3S)-3-HYDROXYBUTANOIC ACID | | Formula: | C4 H8 O3 | | SMILES: | O=C(O)CC(O)C | | InChi: | InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 | | Definition date: | 2007-02-15 | | Last modified: | 2024-09-27 | | Identifier: | (3S)-3-hydroxybutanoic acid |
|
 | | PH8 | | Name: | 5-phenyl-L-norvaline | | Formula: | C11 H15 N O2 | | SMILES: | C(O)(=O)C(N)CCCc1ccccc1 | | InChi: | InChI=1S/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1 | | Definition date: | 2015-03-10 | | Last modified: | 2024-09-27 | | Release date: | 2015-04-15 | | Identifier: | 5-phenyl-L-norvaline |
|
 | | 2HF | | Name: | 2-fluoro-L-histidine | | Formula: | C6 H9 F N3 O2 | | SMILES: | Fc1[nH+]c(cn1)CC(N)C(=O)O | | InChi: | InChI=1S/C6H8FN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/p+1/t4-/m0/s1 | | Definition date: | 2010-04-22 | | Last modified: | 2024-09-27 | | Identifier: | 3-(2-fluoro-1H-imidazol-3-ium-4-yl)-L-alanine |
|
 | | 2MM | | Name: | N,N-dimethyl-L-methionine | | Formula: | C7 H15 N O2 S | | SMILES: | O=C(O)C(N(C)C)CCSC | | InChi: | InChI=1S/C7H15NO2S/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1 | | Definition date: | 2008-03-14 | | Last modified: | 2024-09-27 | | Identifier: | N,N-dimethyl-L-methionine |
|
 | | PR4 | | Name: | 1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline | | Formula: | C8 H13 N O5 | | SMILES: | O=C(O)C(O)CN1C(C(=O)O)CCC1 | | InChi: | InChI=1S/C8H13NO5/c10-6(8(13)14)4-9-3-1-2-5(9)7(11)12/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6+/m0/s1 | | Definition date: | 2010-04-02 | | Last modified: | 2024-09-27 | | Identifier: | 1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline |
|
 | | PR7 | | Name: | 1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline | | Formula: | C8 H13 N O5 | | SMILES: | O=C(O)C(O)CN1C(C(=O)O)CCC1 | | InChi: | InChI=1S/C8H13NO5/c10-6(8(13)14)4-9-3-1-2-5(9)7(11)12/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 | | Definition date: | 2010-06-07 | | Last modified: | 2024-09-27 | | Identifier: | 1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline |
|
 | | 2RG | | Name: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid | | Formula: | C22 H27 N3 O7 S | | SMILES: | O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2C(=NC(C2C)C(C=O)C(O)C)C(=O)O)C3 | | InChi: | InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19+/m1/s1 | | Synonyms: | ERTAPENEM, bound form POST-ISOMERIZED | | Definition date: | 2010-04-07 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
|
 | | 2TL | | Name: | D-allothreonine | | Formula: | C4 H9 N O3 | | SMILES: | O=C(O)C(N)C(O)C | | InChi: | InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 | | Definition date: | 2008-06-03 | | Last modified: | 2024-09-27 | | Identifier: | D-allothreonine |
|
 | | QIL | | Name: | N-formyl-L-isoleucine | | Formula: | C7 H13 N O3 | | SMILES: | O=CNC(C(=O)O)C(CC)C | | InChi: | InChI=1S/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1 | | Definition date: | 2011-05-25 | | Last modified: | 2024-09-27 | | Identifier: | N-formyl-L-isoleucine |
|
 | | LCK | | Name: | (Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine | | Formula: | C10 H18 N2 O4 | | SMILES: | O=C(O)CC(=N/CCCCC(N)C(=O)O)C | | InChi: | InChI=1S/C10H18N2O4/c1-7(6-9(13)14)12-5-3-2-4-8(11)10(15)16/h8H,2-6,11H2,1H3,(H,13,14)(H,15,16)/b12-7-/t8-/m0/s1 | | Definition date: | 2008-02-15 | | Last modified: | 2024-09-27 | | Identifier: | (Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine |
|
 | | 00C | | Name: | 3-sulfo-D-alanine | | Formula: | C3 H7 N O5 S | | SMILES: | O=C(O)C(N)CS(=O)(=O)O | | InChi: | InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m1/s1 | | Synonyms: | D-Cysteine sulfinic acid | | Definition date: | 2008-12-24 | | Last modified: | 2024-09-27 | | Identifier: | 3-sulfo-D-alanine |
|
 | | 00I | | Name: | N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine | | Formula: | C30 H35 N5 O6 S | | SMILES: | O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c3cc2ccccc2cc3)CCC(=O)O)Cc4ccc(C(=[N@H])N)cc4 | | InChi: | InChI=1S/C30H35N5O6S/c31-28(32)22-10-8-20(9-11-22)18-26(30(39)35-16-4-1-5-17-35)33-29(38)25(14-15-27(36)37)34-42(40,41)24-13-12-21-6-2-3-7-23(21)19-24/h2-3,6-13,19,25-26,34H,1,4-5,14-18H2,(H3,31,32)(H,33,38)(H,36,37)/t25-,26+/m0/s1 | | Definition date: | 2010-10-19 | | Last modified: | 2024-09-27 | | Identifier: | N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine |
|
 | | 00K | | Name: | (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C28 H44 N6 O4 | | SMILES: | O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCCN | | InChi: | InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1 | | Synonyms: | MOL-106 | | Definition date: | 2010-10-27 | | Last modified: | 2024-09-27 | | Identifier: | (1S,7S)-7-amino-N-[(2S,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
|
 | | 00L | | Name: | (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C30 H42 N8 O4 | | SMILES: | O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N | | InChi: | InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1 | | Synonyms: | MOL-126 | | Definition date: | 2010-10-28 | | Last modified: | 2024-09-27 | | Identifier: | (1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
|
 | | 00N | | Name: | (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra
zolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C24 H34 N8 O3 S | | SMILES: | O=C3N1N(CCC1C(=O)NC(C(O)c2nccs2)CCCNC(=[N@H])N)CCC3(N)Cc4ccccc4 | | InChi: | InChI=1S/C24H34N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-19,33H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,19-,24+/m0/s1 | | Synonyms: | MOL-127 | | Definition date: | 2010-10-28 | | Last modified: | 2024-09-27 | | Identifier: | (1S,7S)-7-amino-7-benzyl-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
|
 | | 00Q | | Name: | D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide | | Formula: | C27 H35 N7 O3 S | | SMILES: | O=C(N1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3ccccc3s2)C(N)Cc4ccccc4 | | InChi: | InChI=1S/C27H35N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21,23,35H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20+,21+,23+/m1/s1 | | Synonyms: | RWJ-30353 | | Definition date: | 2010-10-28 | | Last modified: | 2024-09-27 | | Identifier: | D-phenylalanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-prolinamide |
|
 | | LGY | | Name: | (E)-N~6~-(4-oxobutylidene)-L-lysine | | Formula: | C10 H18 N2 O3 | | SMILES: | O=C(O)C(N)CCCC/N=C/CCC=O | | InChi: | InChI=1S/C10H18N2O3/c11-9(10(14)15)5-1-2-6-12-7-3-4-8-13/h7-9H,1-6,11H2,(H,14,15)/b12-7+/t9-/m0/s1 | | Definition date: | 2010-07-16 | | Last modified: | 2024-09-27 | | Identifier: | (E)-N~6~-(4-oxobutylidene)-L-lysine |
|
 | | LHC | | Name: | (2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoic acid | | Formula: | C8 H12 N4 O3 | | SMILES: | O=C1N=C(C=CN1CCC(C(=O)O)N)N | | InChi: | InChI=1S/C8H12N4O3/c9-5(7(13)14)1-3-12-4-2-6(10)11-8(12)15/h2,4-5H,1,3,9H2,(H,13,14)(H2,10,11,15)/t5-/m0/s1 | | Definition date: | 2008-02-12 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoic acid |
|
 | | LLO | | Name: | N~6~-[(1S)-3-hydroxy-1,3-dimethylbutyl]-L-lysine | | Formula: | C12 H26 N2 O3 | | SMILES: | O=C(O)C(N)CCCCNC(CC(O)(C)C)C | | InChi: | InChI=1S/C12H26N2O3/c1-9(8-12(2,3)17)14-7-5-4-6-10(13)11(15)16/h9-10,14,17H,4-8,13H2,1-3H3,(H,15,16)/t9-,10-/m0/s1 | | Synonyms: | 4-Hydroxy-4-Methyl-2-Pentanone | | Definition date: | 2010-07-20 | | Last modified: | 2024-09-27 | | Identifier: | N~6~-[(2S)-4-hydroxy-4-methylpentan-2-yl]-L-lysine |
|
