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概要配置情報関連するPDBエントリー

4A2

概要
表記:(2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
組成式:C23 H17 F4 N3 O3
電荷:0
化学式量:459.393 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(2E)-2-[(3-fluoro-4-methoxyphenyl)imino]-1-[2-(trifluoromethyl)benzyl]-2,3-dihydro-1H-benzimidazole-5-carboxylic acid
OpenEye OEToolkits1.9.2(2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)c1ccccc1CN4c2ccc(cc2N\C4=N/c3ccc(OC)c(F)c3)C(=O)O
InChIInChI1.03InChI=1S/C23H17F4N3O3/c1-33-20-9-7-15(11-17(20)24)28-22-29-18-10-13(21(31)32)6-8-19(18)30(22)12-14-4-2-3-5-16(14)23(25,26)27/h2-11H,12H2,1H3,(H,28,29)(H,31,32)
InChIKeyInChI1.03KSDBWRGNYBMBEZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(O)=O
SMILESCACTVS3.385COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2COc1ccc(cc1F)/N=C/2\Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(=O)O
SMILESOpenEye OEToolkits1.9.2COc1ccc(cc1F)N=C2Nc3cc(ccc3N2Cc4ccccc4C(F)(F)F)C(=O)O

227344

件を2024-11-13に公開中

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