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概要配置情報関連するPDBエントリー

26F

概要
表記:(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
組成式:C26 H28 F3 N5 O7 S
電荷:0
化学式量:611.59 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(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
OpenEye OEToolkits1.7.0(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-piperazine-2-carboxamide

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)(c1ccc(OC(F)(F)F)cc1)N4C(C(=O)NCc2ccc(OC)cc2)CN(c3nc(OC)nc(OC)c3)CC4
SMILES_CANONICALCACTVS3.370COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4cc(OC)nc(OC)n4)cc1
SMILESCACTVS3.370COc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4cc(OC)nc(OC)n4)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.0COc1ccc(cc1)CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4cc(nc(n4)OC)OC
SMILESOpenEye OEToolkits1.7.0COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4cc(nc(n4)OC)OC
InChIInChI1.03InChI=1S/C26H28F3N5O7S/c1-38-18-6-4-17(5-7-18)15-30-24(35)21-16-33(22-14-23(39-2)32-25(31-22)40-3)12-13-34(21)42(36,37)20-10-8-19(9-11-20)41-26(27,28)29/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,30,35)/t21-/m1/s1
InChIKeyInChI1.03KPMIAKLULQWSOC-OAQYLSRUSA-N

223532

件を2024-08-07に公開中

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