 | | 2TY | | Name: | 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE | | Formula: | C17 H18 N2 O4 | | SMILES: | O=C(O)C(N)Cc2cc(N=CCc1ccccc1)c(O)cc2O | | InChi: | InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1 | | Definition date: | 2005-07-07 | | Last modified: | 2024-09-27 | | Identifier: | 2-hydroxy-5-{[(1E)-2-phenylethylidene]amino}-L-tyrosine |
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 | | 2U2 | | Name: | (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid | | Formula: | C19 H20 N6 O11 S | | SMILES: | O=C(O)C(=NOCC(C=O)NC(=O)C(=NOCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CCC(=O)O | | InChi: | InChI=1S/C19H20N6O11S/c20-19-22-12(8-37-19)16(24-36-7-10-3-13(27)14(28)4-25(10)34)17(31)21-9(5-26)6-35-23-11(18(32)33)1-2-15(29)30/h3-5,8-9,28,34H,1-2,6-7H2,(H2,20,22)(H,21,31)(H,29,30)(H,32,33)/b23-11+,24-16-/t9-/m1/s1 | | Definition date: | 2014-02-04 | | Last modified: | 2024-09-27 | | Release date: | 2014-05-07 | | Identifier: | (2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid |
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 | | 2U3 | | Name: | (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide | | Formula: | C16 H22 N6 O10 S2 | | SMILES: | O=S(=O)(O)ONC(C)(C)C(NC(=O)C(=NOCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CO | | InChi: | InChI=1S/C16H22N6O10S2/c1-16(2,21-32-34(28,29)30)12(5-23)19-14(26)13(9-7-33-15(17)18-9)20-31-6-8-3-10(24)11(25)4-22(8)27/h3-4,7,12,21,23,25,27H,5-6H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29,30)/b20-13-/t12-/m1/s1 | | Definition date: | 2014-02-04 | | Last modified: | 2024-09-27 | | Release date: | 2014-05-07 | | Identifier: | (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide |
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 | | 2U4 | | Name: | (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid | | Formula: | C25 H24 N6 O14 S | | SMILES: | O=C(O)C(N2C(=O)c1cc(O)c(O)cc1C2=O)CC(=NOCC(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N)/C(=O)O | | InChi: | InChI=1S/C25H24N6O14S/c1-25(2,23(42)43)45-30-17(13-8-46-24(26)28-13)18(35)27-9(6-32)7-44-29-12(21(38)39)5-14(22(40)41)31-19(36)10-3-15(33)16(34)4-11(10)20(31)37/h3-4,6,8-9,14,33-34H,5,7H2,1-2H3,(H2,26,28)(H,27,35)(H,38,39)(H,40,41)(H,42,43)/b29-12+,30-17-/t9-,14+/m1/s1 | | Definition date: | 2014-02-04 | | Last modified: | 2024-09-27 | | Release date: | 2014-05-07 | | Identifier: | (4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid |
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 | | 2UC | | Name: | 1-[3-(2-oxoethyl)benzyl]guanidine | | Formula: | C10 H13 N3 O2 | | SMILES: | O=CCc1cccc(c1)CNC(=[N@H])N | | InChi: | InChI=1S/C10H13N3O2/c11-10(12)13-6-8-3-1-2-7(4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13) | | Definition date: | 2014-02-07 | | Last modified: | 2024-09-27 | | Release date: | 2014-04-09 | | Identifier: | 1-[3-(2-oxoethyl)benzyl]guanidine |
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 | | 2UE | | Name: | 1-[4-(2-oxoethyl)benzyl]guanidine | | Formula: | C10 H13 N3 O | | SMILES: | C(c1ccc(cc1)CNC(N)=[N@H])C=O | | InChi: | InChI=1S/C10H13N3O/c11-10(12)13-7-9-3-1-8(2-4-9)5-6-14/h1-4,6H,5,7H2,(H4,11,12,13) | | Definition date: | 2015-06-22 | | Last modified: | 2024-09-27 | | Release date: | 2015-07-01 | | Identifier: | 1-[4-(2-oxoethyl)benzyl]guanidine |
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 | | 2UH | | Name: | N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate) | | Formula: | C16 H26 N6 O12 P2 | | SMILES: | O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(NCCCNC(=O)CC)NC1=O)C(O)C3O | | InChi: | InChI=1S/C16H26N6O12P2/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(33-15)6-32-36(30,31)34-35(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1 | | Definition date: | 2014-05-08 | | Last modified: | 2024-09-27 | | Release date: | 2014-05-28 | | Identifier: | N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate) |
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 | | 2UJ | | Name: | N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate) | | Formula: | C16 H27 N6 O15 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O | | InChi: | InChI=1S/C16H27N6O15P3/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(35-15)6-34-39(30,31)37-40(32,33)36-38(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H,32,33)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1 | | Definition date: | 2014-05-08 | | Last modified: | 2024-09-27 | | Release date: | 2014-05-28 | | Identifier: | N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate) |
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 | | 2UK | | Name: | 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine | | Formula: | C16 H28 N7 O14 P3 | | SMILES: | O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O | | InChi: | InChI=1S/C16H28N7O14P3/c1-2-9(24)17-4-3-5-18-16-20-13-10(14(27)21-16)19-7-23(13)15-12(26)11(25)8(36-15)6-35-40(33,34)37-39(31,32)22-38(28,29)30/h7-8,11-12,15,25-26H,2-6H2,1H3,(H,17,24)(H,33,34)(H2,18,20,21,27)(H4,22,28,29,30,31,32)/t8-,11-,12-,15-/m1/s1 | | Definition date: | 2014-05-08 | | Last modified: | 2024-09-27 | | Release date: | 2014-05-28 | | Identifier: | 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine |
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 | | 2UL | | Name: | 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid | | Formula: | C17 H19 B N2 O5 | | SMILES: | O=C(O)c1cccc(c1)CC(B(O)O)NC(=O)C(N)c2ccccc2 | | InChi: | InChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1 | | Definition date: | 2014-02-10 | | Last modified: | 2024-09-27 | | Release date: | 2015-05-20 | | Identifier: | 3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid |
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 | | 2UQ | | Name: | N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide | | Formula: | C13 H12 N4 O | | SMILES: | O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2 | | InChi: | InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+ | | Definition date: | 2014-05-08 | | Last modified: | 2024-09-27 | | Release date: | 2014-09-10 | | Identifier: | N-benzyl-2-[(E)-iminomethyl]pyrimidine-5-carboxamide |
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 | | 2V5 | | Name: | N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide | | Formula: | C29 H41 N7 O5 S | | SMILES: | O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCONC(=[N@H])N | | InChi: | InChI=1S/C29H41N7O5S/c1-35-17-19-36(20-18-35)29(38)33-26(13-8-21-41-34-28(30)31)27(37)32-24(15-14-23-9-4-2-5-10-23)16-22-42(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,32,37)(H,33,38)(H4,30,31,34)/t24-,26-/m0/s1 | | Definition date: | 2014-05-09 | | Last modified: | 2024-09-27 | | Release date: | 2014-11-12 | | Identifier: | N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide |
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 | | 2V7 | | Name: | (1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol | | Formula: | C14 H16 O3 | | SMILES: | OC(C)C(O)c1ccc2c(c1)ccc(OC)c2 | | InChi: | InChI=1S/C14H16O3/c1-9(15)14(16)12-4-3-11-8-13(17-2)6-5-10(11)7-12/h3-9,14-16H,1-2H3/t9-,14+/m0/s1 | | Synonyms: | (6-methoxynaphthalen-2-yl)(oxiran-2-yl)methanol, bound form | | Definition date: | 2014-02-20 | | Last modified: | 2024-09-27 | | Release date: | 2014-03-05 | | Identifier: | (1S,2S)-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol |
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 | | DRW | | Name: | (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid | | Formula: | C15 H26 N4 O6 S2 | | SMILES: | CC(O)C(C=O)C2N=C(C(O)=O)C(SC1CNC(CNS(N)(=O)=O)C1)C2C | | InChi: | InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,14,17-18,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-,14+/m1/s1 | | Synonyms: | Doripenem(open form, pyrroline tautomer form 2, SP3 connection to Thio as S isomer) | | Definition date: | 2009-08-24 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
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 | | DRZ | | Name: | 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE | | Formula: | C5 H11 O7 P | | SMILES: | O=P(O)(O)OCC(O)C(O)CC=O | | InChi: | InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1 | | Definition date: | 2002-07-18 | | Last modified: | 2024-09-27 | | Identifier: | 2-deoxy-5-O-phosphono-D-erythro-pentose |
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 | | DSB | | Name: | 4,7-DIOXOSEBACIC ACID | | Formula: | C10 H14 O6 | | SMILES: | O=C(CCC(=O)CCC(=O)O)CCC(=O)O | | InChi: | InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16) | | Definition date: | 2001-03-19 | | Last modified: | 2024-09-27 | | Identifier: | 4,7-dioxodecanedioic acid |
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 | | DSC | | Name: | DODECANESULFONATE ION | | Formula: | C12 H25 O3 S | | SMILES: | O=S(=O)([O-])CCCCCCCCCCCC | | InChi: | InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | dodecane-1-sulfonate |
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 | | 2VS | | Name: | (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid | | Formula: | C6 H6 O4 | | SMILES: | O=C(O)C(O)=CC=CC=O | | InChi: | InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3- | | Definition date: | 2014-02-26 | | Last modified: | 2024-09-27 | | Release date: | 2014-12-24 | | Identifier: | (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid |
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 | | DSE | | Name: | N-METHYL-D-SERINE | | Formula: | C4 H9 N O3 | | SMILES: | O=C(O)C(NC)CO | | InChi: | InChI=1S/C4H9NO3/c1-5-3(2-6)4(7)8/h3,5-6H,2H2,1H3,(H,7,8)/t3-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | N-methyl-D-serine |
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 | | 2W7 | | Name: | N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide | | Formula: | C19 H24 N2 O2 S | | SMILES: | O=C(c1ccccc1S)NCC(=O)NC24CC3CC(CC(C2)C3)C4 | | InChi: | InChI=1S/C19H24N2O2S/c22-17(11-20-18(23)15-3-1-2-4-16(15)24)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,24H,5-11H2,(H,20,23)(H,21,22)/t12-,13+,14-,19- | | Definition date: | 2014-03-06 | | Last modified: | 2024-09-27 | | Release date: | 2014-11-19 | | Identifier: | N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide |
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 | | 72F | | Name: | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide | | Formula: | C31 H27 F3 N6 O3 | | SMILES: | c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC | | InChi: | InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1 | | Synonyms: | N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor, bound form | | Definition date: | 2016-08-15 | | Last modified: | 2024-09-27 | | Release date: | 2017-08-16 | | Identifier: | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide |
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 | | 72R | | Name: | 5-fluoranyl-1~{H}-indole-2,3-dione | | Formula: | C8 H4 F N O2 | | SMILES: | Fc1ccc2NC(=O)C(=O)c2c1 | | InChi: | InChI=1S/C8H4FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12) | | Definition date: | 2016-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | 5-fluoranyl-1~{H}-indole-2,3-dione |
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 | | 72S | | Name: | 7-methyl-1~{H}-indole-2,3-dione | | Formula: | C9 H7 N O2 | | SMILES: | Cc1cccc2C(=O)C(=O)Nc12 | | InChi: | InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12) | | Definition date: | 2016-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | 7-methyl-1~{H}-indole-2,3-dione |
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 | | 72T | | Name: | 7-(trifluoromethyl)-1~{H}-indole-2,3-dione | | Formula: | C9 H4 F3 N O2 | | SMILES: | FC(F)(F)c1cccc2C(=O)C(=O)Nc12 | | InChi: | InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15) | | Definition date: | 2016-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | 7-(trifluoromethyl)-1~{H}-indole-2,3-dione |
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 | | 72U | | Name: | methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate | | Formula: | C10 H7 N O4 | | SMILES: | COC(=O)c1cccc2C(=O)C(=O)Nc12 | | InChi: | InChI=1S/C10H7NO4/c1-15-10(14)6-4-2-3-5-7(6)11-9(13)8(5)12/h2-4H,1H3,(H,11,12,13) | | Definition date: | 2016-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-08-29 | | Identifier: | methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate |
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