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概要配置情報関連するPDBエントリー

P5Y

概要
表記:N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide
組成式:C25 H21 F3 N6 O3
電荷:0
化学式量:510.468 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-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide
OpenEye OEToolkits2.0.7~{N}-[[4-(oxidanylcarbamoyl)phenyl]methyl]-~{N}-[[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]methyl]-2-(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
SMILESACDLabs12.01c1(nnnn1Cc2ccccc2)CN(C(=O)c3c(cccc3)C(F)(F)F)Cc4ccc(C(=O)NO)cc4
InChIInChI1.03InChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35)
InChIKeyInChI1.03MEWDNULKAXEKII-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385ONC(=O)c1ccc(CN(Cc2nnnn2Cc3ccccc3)C(=O)c4ccccc4C(F)(F)F)cc1
SMILESCACTVS3.385ONC(=O)c1ccc(CN(Cc2nnnn2Cc3ccccc3)C(=O)c4ccccc4C(F)(F)F)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)Cn2c(nnn2)CN(Cc3ccc(cc3)C(=O)NO)C(=O)c4ccccc4C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)Cn2c(nnn2)CN(Cc3ccc(cc3)C(=O)NO)C(=O)c4ccccc4C(F)(F)F

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件を2024-05-08に公開中

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