BioLiP

PDB

BioLiP

PDB CCD ID:

JY7

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	COc1cc(F)cc2c1nnc3n(C)nc(c4ccncc4C)c23
OpenEye OEToolkits 2.0.6	Cc1cnccc1c2c3c4cc(cc(c4nnc3n(n2)C)OC)F
ACDLabs 12.01	n1nc3n(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, Lydia 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).