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概要配置情報関連するPDBエントリー

9GV

概要
表記:1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
組成式:C22 H20 F N5 O4 S
電荷:0
化学式量:469.489 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
OpenEye OEToolkits2.0.61-(4-fluorophenyl)-7-methoxy-~{N}-[[4-(methylsulfamoyl)phenyl]methyl]pyrazolo[3,4-c]pyridine-4-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c4(ccc(CNC(c3cnc(OC)c1c3cnn1c2ccc(cc2)F)=O)cc4)S(NC)(=O)=O
InChIInChI1.03InChI=1S/C22H20FN5O4S/c1-24-33(30,31)17-9-3-14(4-10-17)11-25-21(29)19-12-26-22(32-2)20-18(19)13-27-28(20)16-7-5-15(23)6-8-16/h3-10,12-13,24H,11H2,1-2H3,(H,25,29)
InChIKeyInChI1.03XCGQNCJLJMSYMR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN[S](=O)(=O)c1ccc(CNC(=O)c2cnc(OC)c3n(ncc23)c4ccc(F)cc4)cc1
SMILESCACTVS3.385CN[S](=O)(=O)c1ccc(CNC(=O)c2cnc(OC)c3n(ncc23)c4ccc(F)cc4)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6CNS(=O)(=O)c1ccc(cc1)CNC(=O)c2cnc(c3c2cnn3c4ccc(cc4)F)OC
SMILESOpenEye OEToolkits2.0.6CNS(=O)(=O)c1ccc(cc1)CNC(=O)c2cnc(c3c2cnn3c4ccc(cc4)F)OC

218853

件を2024-04-24に公開中

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