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概要配置情報関連するPDBエントリー

5KH

概要
表記:N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide
組成式:C25 H19 F3 N2 O3
電荷:0
化学式量:452.425 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-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide
OpenEye OEToolkits1.9.2N-(1-ethanoylindol-3-yl)-N-(2-methyl-5-oxidanyl-phenyl)-3-(trifluoromethyl)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
SMILESACDLabs12.01c1cc(C(F)(F)F)cc(c1)C(N(c2cn(C(C)=O)c3c2cccc3)c4cc(ccc4C)O)=O
InChIInChI1.03InChI=1S/C25H19F3N2O3/c1-15-10-11-19(32)13-22(15)30(24(33)17-6-5-7-18(12-17)25(26,27)28)23-14-29(16(2)31)21-9-4-3-8-20(21)23/h3-14,32H,1-2H3
InChIKeyInChI1.03GRQZQCNAGDASPY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14
SMILESCACTVS3.385CC(=O)n1cc(N(C(=O)c2cccc(c2)C(F)(F)F)c3cc(O)ccc3C)c4ccccc14
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O
SMILESOpenEye OEToolkits1.9.2Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)c4cccc(c4)C(F)(F)F)O

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件を2024-07-10に公開中

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