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概要配置情報関連するPDBエントリー

46F

概要
表記:(2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
組成式:C24 H23 Cl F3 N5 O5 S
電荷:0
化学式量:585.983 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-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide
OpenEye OEToolkits1.7.0(2R)-4-(6-chloropyridazin-3-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(c3nnc(Cl)cc3)CC4
SMILES_CANONICALCACTVS3.370COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(Cl)nn4)cc1
SMILESCACTVS3.370COc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(Cl)nn4)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.0COc1ccc(cc1)CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)Cl
SMILESOpenEye OEToolkits1.7.0COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)Cl
InChIInChI1.03InChI=1S/C24H23ClF3N5O5S/c1-37-17-4-2-16(3-5-17)14-29-23(34)20-15-32(22-11-10-21(25)30-31-22)12-13-33(20)39(35,36)19-8-6-18(7-9-19)38-24(26,27)28/h2-11,20H,12-15H2,1H3,(H,29,34)/t20-/m1/s1
InChIKeyInChI1.03HCWZBSIWWSGFFI-HXUWFJFHSA-N

219869

件を2024-05-15に公開中

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