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概要配置情報関連するPDBエントリー

CRI

概要
表記:5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE
組成式:C24 H23 N3 O4
電荷:0
化学式量:417.457 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N~4~'-hydroxy-N~3~,N~3~-dimethyl-5-{[(4-methylphenyl)carbonyl]amino}biphenyl-3,4'-dicarboxamide
OpenEye OEToolkits1.5.03-[4-(hydroxycarbamoyl)phenyl]-N,N-dimethyl-5-[(4-methylphenyl)carbonylamino]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
SMILESACDLabs10.04O=C(c1ccc(cc1)C)Nc3cc(C(=O)N(C)C)cc(c2ccc(C(=O)NO)cc2)c3
SMILES_CANONICALCACTVS3.341CN(C)C(=O)c1cc(NC(=O)c2ccc(C)cc2)cc(c1)c3ccc(cc3)C(=O)NO
SMILESCACTVS3.341CN(C)C(=O)c1cc(NC(=O)c2ccc(C)cc2)cc(c1)c3ccc(cc3)C(=O)NO
SMILES_CANONICALOpenEye OEToolkits1.5.0Cc1ccc(cc1)C(=O)Nc2cc(cc(c2)C(=O)N(C)C)c3ccc(cc3)C(=O)NO
SMILESOpenEye OEToolkits1.5.0Cc1ccc(cc1)C(=O)Nc2cc(cc(c2)C(=O)N(C)C)c3ccc(cc3)C(=O)NO
InChIInChI1.03InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)
InChIKeyInChI1.03DOPFUKKMSDUVTQ-UHFFFAOYSA-N

225399

件を2024-09-25に公開中

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