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概要配置情報関連するPDBエントリー

XX9

概要
表記:N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
組成式:C26 H28 Cl2 N2 O2
電荷:0
化学式量:471.419 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-benzyl-N-(3-tert-butyl-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino)benzamide
OpenEye OEToolkits1.7.6N-(3-tert-butyl-4-oxidanyl-phenyl)-2,6-bis(chloranyl)-4-(dimethylamino)-N-(phenylmethyl)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=C(c1c(Cl)cc(cc1Cl)N(C)C)N(c2cc(c(O)cc2)C(C)(C)C)Cc3ccccc3
InChIInChI1.03InChI=1S/C26H28Cl2N2O2/c1-26(2,3)20-13-18(11-12-23(20)31)30(16-17-9-7-6-8-10-17)25(32)24-21(27)14-19(29(4)5)15-22(24)28/h6-15,31H,16H2,1-5H3
InChIKeyInChI1.03IDACWMHIKWNAEO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)c3ccc(O)c(c3)C(C)(C)C
SMILESCACTVS3.385CN(C)c1cc(Cl)c(c(Cl)c1)C(=O)N(Cc2ccccc2)c3ccc(O)c(c3)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(cc(cc3Cl)N(C)C)Cl
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1cc(ccc1O)N(Cc2ccccc2)C(=O)c3c(cc(cc3Cl)N(C)C)Cl

224572

件を2024-09-04に公開中

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