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概要配置情報関連するPDBエントリー

187

概要
表記:1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
組成式:C25 H17 F4 N7 O
電荷:0
化学式量:507.442 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-[4-(1H-benzimidazol-1-yl)-2-fluorophenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits1.5.0N-[4-(benzimidazol-1-yl)-2-fluoro-phenyl]-2-(3-carbamimidoylphenyl)-5-(trifluoromethyl)pyrazole-3-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
SMILESACDLabs10.04FC(F)(F)c2nn(c1cc(C(=[N@H])N)ccc1)c(c2)C(=O)Nc3ccc(cc3F)n4c5ccccc5nc4
SMILES_CANONICALCACTVS3.341NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ccc(cc3F)n4cnc5ccccc45)C(F)(F)F
SMILESCACTVS3.341NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ccc(cc3F)n4cnc5ccccc45)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc2c(c1)ncn2c3ccc(c(c3)F)NC(=O)c4cc(nn4c5cccc(c5)C(=N)N)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)ncn2c3ccc(c(c3)F)NC(=O)c4cc(nn4c5cccc(c5)C(=N)N)C(F)(F)F
InChIInChI1.03InChI=1S/C25H17F4N7O/c26-17-11-15(35-13-32-19-6-1-2-7-20(19)35)8-9-18(17)33-24(37)21-12-22(25(27,28)29)34-36(21)16-5-3-4-14(10-16)23(30)31/h1-13H,(H3,30,31)(H,33,37)
InChIKeyInChI1.03TWBHVKYRNOGUJS-UHFFFAOYSA-N

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件を2024-09-11に公開中

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