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概要配置情報関連するPDBエントリー

4WE

概要
表記:4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide
組成式:C25 H32 F N7 O
電荷:0
化学式量:465.566 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.014-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide
OpenEye OEToolkits1.9.24-[[5-fluoranyl-4-(2-methyl-3-propan-2-yl-imidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01CC(C)n1c(C)ncc1c4c(cnc(Nc3ccc(C(NCCN2CCCCC2)=O)cc3)n4)F
InChIInChI1.03InChI=1S/C25H32FN7O/c1-17(2)33-18(3)28-16-22(33)23-21(26)15-29-25(31-23)30-20-9-7-19(8-10-20)24(34)27-11-14-32-12-5-4-6-13-32/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,27,34)(H,29,30,31)
InChIKeyInChI1.03PGXDTVQNUCGXDO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC4)ncc2F
SMILESCACTVS3.385CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC4)ncc2F
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)NCCN4CCCCC4)F
SMILESOpenEye OEToolkits1.9.2Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)NCCN4CCCCC4)F

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件を2024-07-10に公開中

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