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概要配置情報関連するPDBエントリー

0WP

概要
表記:3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
組成式:C25 H20 F2 N6 O3
電荷:0
化学式量:490.462 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
OpenEye OEToolkits1.7.63-[[3-(2-cyanopropan-2-yl)phenyl]carbonylamino]-2,6-bis(fluoranyl)-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)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
SMILESACDLabs12.01N#CC(c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)Nc3cc4c(OC)nnc4nc3)(C)C
InChIInChI1.03InChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33)
InChIKeyInChI1.03BCTNUFBSYWOHHJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12
SMILESCACTVS3.370COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3cc4c([nH]nc4nc3)OC)F
SMILESOpenEye OEToolkits1.7.6CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3cc4c([nH]nc4nc3)OC)F

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件を2024-08-07に公開中

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