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概要配置情報関連するPDBエントリー

5KP

概要
表記:N-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide
組成式:C24 H24 Cl N5 O2
電荷:0
化学式量:449.933 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-(3-chloro-2-methylphenyl)-4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanamide
OpenEye OEToolkits1.9.2N-(3-chloranyl-2-methyl-phenyl)-4-(3,4-dimethyl-7-oxidanylidene-2-phenyl-pyrazolo[3,4-d]pyridazin-6-yl)butanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cc1c(cccc1NC(=O)CCCN2C(=O)c3c(C(=N2)C)c(C)n(n3)c4ccccc4)Cl
InChIInChI1.03InChI=1S/C24H24ClN5O2/c1-15-19(25)11-7-12-20(15)26-21(31)13-8-14-29-24(32)23-22(16(2)27-29)17(3)30(28-23)18-9-5-4-6-10-18/h4-7,9-12H,8,13-14H2,1-3H3,(H,26,31)
InChIKeyInChI1.03HPMUIOXFVVIJSJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=NN(CCCC(=O)Nc2cccc(Cl)c2C)C(=O)c3nn(c(C)c13)c4ccccc4
SMILESCACTVS3.385CC1=NN(CCCC(=O)Nc2cccc(Cl)c2C)C(=O)c3nn(c(C)c13)c4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1c(cccc1Cl)NC(=O)CCCN2C(=O)c3c(c(n(n3)c4ccccc4)C)C(=N2)C
SMILESOpenEye OEToolkits1.9.2Cc1c(cccc1Cl)NC(=O)CCCN2C(=O)c3c(c(n(n3)c4ccccc4)C)C(=N2)C

222415

件を2024-07-10に公開中

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