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概要配置情報関連するPDBエントリー

N4I

概要
表記:4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
組成式:C26 H27 F3 N4 O4 S
電荷:0
化学式量:548.577 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
OpenEye OEToolkits1.7.04-[[(3S,4S)-4-[(3-hydroxyphenyl)methylamino]pyrrolidin-3-yl]-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=S(=O)(N(C2C(NCc1cccc(O)c1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
SMILES_CANONICALCACTVS3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4cccc(O)c4
SMILESCACTVS3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3NCc4cccc(O)c4
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(cc(c1)O)CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N
SMILESOpenEye OEToolkits1.7.0c1cc(cc(c1)O)CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N
InChIInChI1.03InChI=1S/C26H27F3N4O4S/c27-26(28,29)20-8-4-17(5-9-20)16-33(38(36,37)22-10-6-19(7-11-22)25(30)35)24-15-31-14-23(24)32-13-18-2-1-3-21(34)12-18/h1-12,23-24,31-32,34H,13-16H2,(H2,30,35)/t23-,24-/m0/s1
InChIKeyInChI1.03ZYWFLXMDPHUHGO-ZEQRLZLVSA-N

224931

件を2024-09-11に公開中

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