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概要配置情報関連するPDBエントリー

YF0

概要
表記:(3,5-dichlorophenyl)methyl (3aS,6aS)-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
組成式:C21 H21 Cl2 N3 O5 S
電荷:0
化学式量:498.38 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01(3,5-dichlorophenyl)methyl (3aS,6aS)-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
OpenEye OEToolkits2.0.7[3,5-bis(chloranyl)phenyl]methyl (3~{a}~{S},6~{a}~{R})-2-(4-sulfamoylphenyl)carbonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01NS(=O)(=O)c1ccc(cc1)C(=O)N1CC2CN(CC2C1)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIInChI1.06InChI=1S/C21H21Cl2N3O5S/c22-17-5-13(6-18(23)7-17)12-31-21(28)26-10-15-8-25(9-16(15)11-26)20(27)14-1-3-19(4-2-14)32(24,29)30/h1-7,15-16H,8-12H2,(H2,24,29,30)
InChIKeyInChI1.06IQCOXMRXONRSKN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)OCc4cc(Cl)cc(Cl)c4
SMILESCACTVS3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2C[CH]3CN(C[CH]3C2)C(=O)OCc4cc(Cl)cc(Cl)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C(=O)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)OCc4cc(cc(c4)Cl)Cl)S(=O)(=O)N
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C(=O)N2CC3CN(CC3C2)C(=O)OCc4cc(cc(c4)Cl)Cl)S(=O)(=O)N

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件を2026-04-29に公開中

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