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概要配置情報関連するPDBエントリー

HGJ

概要
表記:2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide
組成式:C23 H24 N6 O3
電荷:0
化学式量:432.475 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-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits2.0.62-[(2-ethyl-5-methyl-pyrazol-3-yl)carbonylamino]-1-[(2~{R})-2-oxidanyl-2-phenyl-ethyl]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
SMILESACDLabs12.01c1c3c(cc(c1)C(N)=O)nc(NC(c2cc(nn2CC)C)=O)n3CC(O)c4ccccc4
InChIInChI1.03InChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/t20-/m0/s1
InChIKeyInChI1.03NMXJYHHOVIHSBO-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[C@H](O)c4ccccc4)C(N)=O
SMILESCACTVS3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[CH](O)c4ccccc4)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2C[C@@H](c4ccccc4)O)C(=O)N
SMILESOpenEye OEToolkits2.0.6CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CC(c4ccccc4)O)C(=O)N

223790

件を2024-08-14に公開中

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