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概要配置情報関連するPDBエントリー

NK8

概要
表記:4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
組成式:C27 H28 F3 N5 O4 S
電荷:0
化学式量:575.603 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-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
OpenEye OEToolkits1.7.04-[[(3S,4S)-4-[(4-aminocarbonylphenyl)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(NCc1ccc(C(=O)N)cc1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
SMILES_CANONICALCACTVS3.370NC(=O)c1ccc(CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1
SMILESCACTVS3.370NC(=O)c1ccc(CN[CH]2CNC[CH]2N(Cc3ccc(cc3)C(F)(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.0c1cc(ccc1CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(=O)N
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(=O)N
InChIInChI1.03InChI=1S/C27H28F3N5O4S/c28-27(29,30)21-9-3-18(4-10-21)16-35(40(38,39)22-11-7-20(8-12-22)26(32)37)24-15-33-14-23(24)34-13-17-1-5-19(6-2-17)25(31)36/h1-12,23-24,33-34H,13-16H2,(H2,31,36)(H2,32,37)/t23-,24-/m0/s1
InChIKeyInChI1.03QABPKMACIZPDJR-ZEQRLZLVSA-N

224931

件を2024-09-11に公開中

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