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BioLiP

PDB CCD ID: JY7
Number of entries in BioLiP: 2
Chemical formula: C17 H14 F N5 O
InChI: InChI=1S/C17H14FN5O/c1-9-8-19-5-4-11(9)16-14-12-6-10(18)7-13(24-3)15(12)20-21-17(14)23(2)22-16/h4-8H,1-3H3
InChIKey: BEHIYTQDLXFKJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(F)cc2c1nnc3n(C)nc(c4ccncc4C)c23
OpenEye OEToolkits 2.0.6Cc1cnccc1c2c3c4cc(cc(c4nnc3n(n2)C)OC)F
ACDLabs 12.01n1nc3n(nc(c3c2cc(cc(c12)OC)F)c4ccncc4C)C
Name:8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline
ChEMBL: CHEMBL4456157
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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