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概要配置情報関連するPDBエントリー

37J

概要
表記:2-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
組成式:C20 H11 F6 N5 O3 S
電荷:0
化学式量:515.388 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
OpenEye OEToolkits1.9.2N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[2-(trifluoromethyloxy)phenyl]carbonylamino]-1,3-thiazole-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
SMILESACDLabs12.01O=C(Nc3nc(C(=O)Nc2nc1ccc(cc1n2)C(F)(F)F)cs3)c4ccccc4OC(F)(F)F
InChIInChI1.03InChI=1S/C20H11F6N5O3S/c21-19(22,23)9-5-6-11-12(7-9)28-17(27-11)30-16(33)13-8-35-18(29-13)31-15(32)10-3-1-2-4-14(10)34-20(24,25)26/h1-8H,(H,29,31,32)(H2,27,28,30,33)
InChIKeyInChI1.03GUWQZSKMUJFZMM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc(ccc4n3)C(F)(F)F
SMILESCACTVS3.385FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc(ccc4n3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.9.2c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=O)Nc3[nH]c4cc(ccc4n3)C(F)(F)F)OC(F)(F)F
SMILESOpenEye OEToolkits1.9.2c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=O)Nc3[nH]c4cc(ccc4n3)C(F)(F)F)OC(F)(F)F

224931

件を2024-09-11に公開中

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