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概要配置情報関連するPDBエントリー

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概要
表記:N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide
組成式:C32 H30 N6 O3
電荷:0
化学式量:546.619 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~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide
OpenEye OEToolkits2.0.7~{N}1-[5-[[3-(4-azanyl-2-methyl-phenyl)-1-methyl-indazol-5-yl]carbonylamino]-2-methyl-phenyl]-~{N}4-methyl-benzene-1,4-dicarboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CNC(c1ccc(cc1)C(Nc2cc(ccc2C)NC(c5ccc4c(c(c3ccc(cc3C)N)nn4C)c5)=O)=O)=O
InChIInChI1.03InChI=1S/C32H30N6O3/c1-18-5-12-24(17-27(18)36-31(40)21-8-6-20(7-9-21)30(39)34-3)35-32(41)22-10-14-28-26(16-22)29(37-38(28)4)25-13-11-23(33)15-19(25)2/h5-17H,33H2,1-4H3,(H,34,39)(H,35,41)(H,36,40)
InChIKeyInChI1.03QMIQDDJVGIKUJA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c5ccc(N)cc5C)c4c3)ccc2C
SMILESCACTVS3.385CNC(=O)c1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c5ccc(N)cc5C)c4c3)ccc2C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)NC)NC(=O)c3ccc4c(c3)c(nn4C)c5ccc(cc5C)N
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1NC(=O)c2ccc(cc2)C(=O)NC)NC(=O)c3ccc4c(c3)c(nn4C)c5ccc(cc5C)N

223532

件を2024-08-07に公開中

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