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概要配置情報関連するPDBエントリー

E1I

概要
表記:N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
組成式:C30 H28 Cl N9 O4
電荷:0
化学式量:614.054 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-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
OpenEye OEToolkits2.0.7~{N}-(5-chloranyl-2-morpholin-4-yl-pyridin-4-yl)-2-[5-(3-cyano-5-methyl-4-oxidanyl-phenyl)-3-methyl-2-(1-methylpyrazol-4-yl)-4-oxidanylidene-pyrrolo[2,3-d]pyrimidin-7-yl]ethanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=C(c3cn(C)nc3)N(C)C(=O)c12
InChIInChI1.03InChI=1S/C30H28ClN9O4/c1-17-8-18(9-19(11-32)27(17)42)21-15-40(29-26(21)30(43)38(3)28(36-29)20-12-34-37(2)14-20)16-25(41)35-23-10-24(33-13-22(23)31)39-4-6-44-7-5-39/h8-10,12-15,42H,4-7,16H2,1-3H3,(H,33,35,41)
InChIKeyInChI1.03DZAOOXDSLZEBAB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)C2=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C(=O)N2C
SMILESCACTVS3.385Cn1cc(cn1)C2=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5CCOCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C(=O)N2C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C(=N3)c4cnn(c4)C)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C(=N3)c4cnn(c4)C)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6

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件を2024-09-11に公開中

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