 | | RJ3 | | 表記: | 4-[2-(3-chlorophenyl)acetamido]isoquinoline-7-carboxylic acid | | 組成式: | C18 H13 Cl N2 O3 | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(=O)O | | InChi: | InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-8-12(18(23)24)4-5-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 4-[2-(3-chlorophenyl)acetamido]isoquinoline-7-carboxylic acid |
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 | | RJF | | 表記: | (4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C23 H21 Cl N4 O3 | | SMILES: | Cc1cccc2cncc(NC(=O)C3CN(CC(=O)NC)C(=O)c4ccc(Cl)cc43)c12 | | InChi: | InChI=1S/C23H21ClN4O3/c1-13-4-3-5-14-9-26-10-19(21(13)14)27-22(30)18-11-28(12-20(29)25-2)23(31)16-7-6-15(24)8-17(16)18/h3-10,18H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t18-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | RJO | | 表記: | (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C22 H18 Cl F N4 O3 | | SMILES: | Fc1cc2c(cc1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21 | | InChi: | InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | RJX | | 表記: | 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid | | 組成式: | C18 H13 Cl N2 O3 | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C(=O)O | | InChi: | InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-5-4-12(18(23)24)8-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxylic acid |
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 | | RK6 | | 表記: | 4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-7-carboxamide | | 組成式: | C19 H16 Cl N3 O2 | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(=O)NC | | InChi: | InChI=1S/C19H16ClN3O2/c1-21-19(25)13-5-6-16-14(9-13)10-22-11-17(16)23-18(24)8-12-3-2-4-15(20)7-12/h2-7,9-11H,8H2,1H3,(H,21,25)(H,23,24) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-7-carboxamide |
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 | | RKC | | 表記: | (3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidin]-2'-one | | 組成式: | C21 H17 Cl N2 O2 | | SMILES: | Clc1ccc2OCCC3(CCN(C3=O)c3cncc4ccccc43)c2c1 | | InChi: | InChI=1S/C21H17ClN2O2/c22-15-5-6-19-17(11-15)21(8-10-26-19)7-9-24(20(21)25)18-13-23-12-14-3-1-2-4-16(14)18/h1-6,11-13H,7-10H2/t21-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (3'R)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,3'-pyrrolidin]-2'-one |
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 | | RKR | | 表記: | 2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide | | 組成式: | C19 H18 Cl N3 O | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)N(C)C | | InChi: | InChI=1S/C19H18ClN3O/c1-23(2)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide |
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 | | RL0 | | 表記: | 2-(3-chlorophenyl)-N-{6-[(methanesulfonyl)(methyl)amino]isoquinolin-4-yl}acetamide | | 組成式: | C19 H18 Cl N3 O3 S | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)N(C)S(C)(=O)=O | | InChi: | InChI=1S/C19H18ClN3O3S/c1-23(27(2,25)26)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 2-(3-chlorophenyl)-N-{6-[(methanesulfonyl)(methyl)amino]isoquinolin-4-yl}acetamide |
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 | | RL8 | | 表記: | 4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-6-carboxamide | | 組成式: | C19 H16 Cl N3 O2 | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C(=O)NC | | InChi: | InChI=1S/C19H16ClN3O2/c1-21-19(25)13-5-6-14-10-22-11-17(16(14)9-13)23-18(24)8-12-3-2-4-15(20)7-12/h2-7,9-11H,8H2,1H3,(H,21,25)(H,23,24) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-6-carboxamide |
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 | | RLH | | 表記: | 2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide | | 組成式: | C23 H24 Cl N3 O2 | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2cc(OCCN3CCCC3)ccc21 | | InChi: | InChI=1S/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide |
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 | | RLR | | 表記: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-2-oxopyrrolidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C23 H21 Cl N4 O2 | | SMILES: | O=C1NCCC1N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 | | InChi: | InChI=1S/C23H21ClN4O2/c24-16-6-5-15-12-28(21-7-8-26-23(21)30)13-19(18(15)9-16)22(29)27-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19,21H,7-8,12-13H2,(H,26,30)(H,27,29)/t19-,21-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3R)-2-oxopyrrolidin-3-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | RM3 | | 表記: | 2-(3-chlorophenyl)-N-[7-(dimethylamino)isoquinolin-4-yl]acetamide | | 組成式: | C19 H18 Cl N3 O | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)N(C)C | | InChi: | InChI=1S/C19H18ClN3O/c1-23(2)16-6-7-17-14(10-16)11-21-12-18(17)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 2-(3-chlorophenyl)-N-[7-(dimethylamino)isoquinolin-4-yl]acetamide |
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 | | RMI | | 表記: | 2-(3-chlorophenyl)-N-{7-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide | | 組成式: | C21 H22 Cl N3 O2 | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)OCCN(C)C | | InChi: | InChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-6-7-19-16(12-18)13-23-14-20(19)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 2-(3-chlorophenyl)-N-{7-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide |
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 | | RN0 | | 表記: | 4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate | | 組成式: | C18 H15 Cl N2 O4 S | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OS(C)(=O)=O | | InChi: | InChI=1S/C18H15ClN2O4S/c1-26(23,24)25-15-6-5-13-10-20-11-17(16(13)9-15)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate |
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 | | RNI | | 表記: | (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C25 H24 Cl N5 O5 S2 | | SMILES: | CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)S(=O)(=O)CC1(C#N)CC1 | | InChi: | InChI=1S/C25H24ClN5O5S2/c1-37(33,34)30-19-4-5-20-17(8-19)10-28-11-23(20)29-24(32)22-13-31(12-16-2-3-18(26)9-21(16)22)38(35,36)15-25(14-27)6-7-25/h2-5,8-11,22,30H,6-7,12-13,15H2,1H3,(H,29,32)/t22-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | ROZ | | 表記: | 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxamide | | 組成式: | C18 H14 Cl N3 O2 | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C(N)=O | | InChi: | InChI=1S/C18H14ClN3O2/c19-14-3-1-2-11(6-14)7-17(23)22-16-10-21-9-13-5-4-12(18(20)24)8-15(13)16/h1-6,8-10H,7H2,(H2,20,24)(H,22,23) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 4-[2-(3-chlorophenyl)acetamido]isoquinoline-6-carboxamide |
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 | | RPI | | 表記: | phospho-arginine | | 組成式: | C6 H15 N4 O5 P | | SMILES: | N[CH](CCCNC(=N)N[P](O)(O)=O)C(O)=O | | InChi: | InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1 | | 定義日: | 2016-01-02 | | 最終更新日: | 2023-11-03 | | 公開日: | 2016-10-12 | | 識別子（ID）: | (2~{S})-2-azanyl-5-[(~{N}-phosphonocarbamimidoyl)amino]pentanoic acid |
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 | | RPK | | 表記: | N-(6-acetamidoisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide | | 組成式: | C19 H16 Cl N3 O2 | | SMILES: | Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)NC(C)=O | | InChi: | InChI=1S/C19H16ClN3O2/c1-12(24)22-16-6-5-14-10-21-11-18(17(14)9-16)23-19(25)8-13-3-2-4-15(20)7-13/h2-7,9-11H,8H2,1H3,(H,22,24)(H,23,25) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | N-(6-acetamidoisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide |
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 | | RQ6 | | 表記: | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C22 H18 Cl F N4 O3 | | SMILES: | Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21 | | InChi: | InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-7-13(23)2-4-16(17)22(28)31)21(30)27-19-9-26-8-12-6-14(24)3-5-15(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | RQF | | 表記: | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C24 H22 Cl F N4 O3 | | SMILES: | Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NCCC)C(=O)c2ccc(Cl)cc21 | | InChi: | InChI=1S/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | 8LJ | | 表記: | (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid | | 組成式: | C5 H7 N O2 | | SMILES: | C(=O)(O)C1NC=CC1 | | InChi: | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1,3-4,6H,2H2,(H,7,8)/t4-/m0/s1 | | 定義日: | 2017-02-13 | | 最終更新日: | 2023-11-03 | | 公開日: | 2018-02-14 | | 識別子（ID）: | (2S)-2,3-dihydro-1H-pyrrole-2-carboxylic acid |
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 | | RQO | | 表記: | 4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide | | 組成式: | C20 H18 Cl N3 O2 | | SMILES: | CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1 | | InChi: | InChI=1S/C20H18ClN3O2/c1-24(2)20(26)14-6-7-15-11-22-12-18(17(15)10-14)23-19(25)9-13-4-3-5-16(21)8-13/h3-8,10-12H,9H2,1-2H3,(H,23,25) | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide |
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 | | RR0 | | 表記: | (2r,4r)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4H-2,4-methano-1-benzopyran-4-carboxamide | | 組成式: | C20 H14 Cl F N2 O2 | | SMILES: | Fc1ccc2c(c1)cncc2NC(=O)C12CC(C1)Oc1ccc(Cl)cc12 | | InChi: | InChI=1S/C20H14ClFN2O2/c21-12-1-4-18-16(6-12)20(7-14(8-20)26-18)19(25)24-17-10-23-9-11-5-13(22)2-3-15(11)17/h1-6,9-10,14H,7-8H2,(H,24,25)/t14-,20- | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (2r,4r)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2,3-dihydro-4H-2,4-methano-1-benzopyran-4-carboxamide |
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 | | 8MC | | 表記: | (7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid | | 組成式: | C12 H10 O5 | | SMILES: | O=C(O)CC=1c2c(OC(=O)C=1)cc(OC)cc2 | | InChi: | InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14) | | 定義日: | 2013-05-07 | | 最終更新日: | 2023-11-03 | | 公開日: | 2014-03-12 | | 識別子（ID）: | (7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid |
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 | | IEY | | 表記: | {5-hydroxy-4-(4-hydroxybenzyl)-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-1H-imidazol-1-yl}acetic acid | | 組成式: | C17 H16 N4 O4 | | SMILES: | O=C(O)Cn2c(O)c(nc2C=Cc1ncnc1)Cc3ccc(O)cc3 | | InChi: | InChI=1S/C17H16N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-6,8,10,14,22H,7,9H2,(H,18,19)(H,23,24)/b6-3+/t14-/m0/s1 | | 別名: | CHROMOPHORE (HIS-TYR-GLY) | | 定義日: | 2005-06-01 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | {5-hydroxy-4-(4-hydroxybenzyl)-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-1H-imidazol-1-yl}acetic acid |
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