BioLiP

PDB

BioLiP

PDB CCD ID:

B4K

Number of entries in BioLiP:

Chemical formula:

C14 H12 N4 O3

InChI:

InChI=1S/C14H12N4O3/c1-7(19)15-13-9-3-4-10(16-14(9)18-17-13)8-2-5-11(20)12(21)6-8/h2-6,20-21H,1H3,(H2,15,16,17,18,19)

InChIKey:

ZIVJGKMCTSKCAR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)Nc1c2ccc(nc2[nH]n1)c3ccc(c(c3)O)O
CACTVS 3.385	CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3

Name:

~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide

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).