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BioLiP

PDB CCD ID: 9GV
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F N5 O4 S
InChI: InChI=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)
InChIKey: XCGQNCJLJMSYMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNS(=O)(=O)c1ccc(cc1)CNC(=O)c2cnc(c3c2cnn3c4ccc(cc4)F)OC
CACTVS 3.385CN[S](=O)(=O)c1ccc(CNC(=O)c2cnc(OC)c3n(ncc23)c4ccc(F)cc4)cc1
ACDLabs 12.01c4(ccc(CNC(c3cnc(OC)c1c3cnn1c2ccc(cc2)F)=O)cc4)S(NC)(=O)=O
Name:1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
ChEMBL: CHEMBL4792689
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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