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概要配置情報関連するPDBエントリー

3GK

概要
表記:N-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
組成式:C16 H10 F3 N7 O
電荷:0
化学式量:373.292 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-[3-(2H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
OpenEye OEToolkits1.9.2N-[3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

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)c1cc(c2ncnc2c1)C(=O)Nc3cccc(c3)c4nnnn4
InChIInChI1.03InChI=1S/C16H10F3N7O/c17-16(18,19)9-5-11(13-12(6-9)20-7-21-13)15(27)22-10-3-1-2-8(4-10)14-23-25-26-24-14/h1-7H,(H,20,21)(H,22,27)(H,23,24,25,26)
InChIKeyInChI1.03MQJFWUUNKXRFOL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1cc2[nH]cnc2c(c1)C(=O)Nc3cccc(c3)c4n[nH]nn4
SMILESCACTVS3.385FC(F)(F)c1cc2[nH]cnc2c(c1)C(=O)Nc3cccc(c3)c4n[nH]nn4
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4
SMILESOpenEye OEToolkits1.9.2c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4

223166

件を2024-07-31に公開中

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