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概要配置情報関連するPDBエントリー

IXI

概要
表記:5-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-2-phenyl-1H-benzimidazole-6-carboxamide
組成式:C23 H21 N5 O2
電荷:0
化学式量:399.445 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.015-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-2-phenyl-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits2.0.76-[(3,6-dimethylpyridin-2-yl)carbonylamino]-~{N}-methyl-2-phenyl-3~{H}-benzimidazole-5-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
SMILESACDLabs12.01Cc1ccc(C)nc1C(=O)Nc1cc2nc([NH]c2cc1C(=O)NC)c1ccccc1
InChIInChI1.03InChI=1S/C23H21N5O2/c1-13-9-10-14(2)25-20(13)23(30)28-17-12-19-18(11-16(17)22(29)24-3)26-21(27-19)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,24,29)(H,26,27)(H,28,30)
InChIKeyInChI1.03XIXHZOISHHEUGW-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1cc2[nH]c(nc2cc1NC(=O)c3nc(C)ccc3C)c4ccccc4
SMILESCACTVS3.385CNC(=O)c1cc2[nH]c(nc2cc1NC(=O)c3nc(C)ccc3C)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(nc1C(=O)Nc2cc3c(cc2C(=O)NC)[nH]c(n3)c4ccccc4)C
SMILESOpenEye OEToolkits2.0.7Cc1ccc(nc1C(=O)Nc2cc3c(cc2C(=O)NC)[nH]c(n3)c4ccccc4)C

222415

件を2024-07-10に公開中

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