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概要配置情報関連するPDBエントリー

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概要
表記:3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide
組成式:C24 H21 F3 N6 O
電荷:0
化学式量:466.458 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide
OpenEye OEToolkits1.7.03-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]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
SMILESACDLabs12.01FC(F)(F)c1ccccc1CNC(=O)c4cc(NCc3nnc(c2ccncc2)n3C)ccc4
SMILES_CANONICALCACTVS3.370Cn1c(CNc2cccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccncc4
SMILESCACTVS3.370Cn1c(CNc2cccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccncc4
SMILES_CANONICALOpenEye OEToolkits1.7.0Cn1c(nnc1c2ccncc2)CNc3cccc(c3)C(=O)NCc4ccccc4C(F)(F)F
SMILESOpenEye OEToolkits1.7.0Cn1c(nnc1c2ccncc2)CNc3cccc(c3)C(=O)NCc4ccccc4C(F)(F)F
InChIInChI1.03InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
InChIKeyInChI1.03WFOVEDJTASPCIR-UHFFFAOYSA-N

225946

件を2024-10-09に公開中

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