BioLiP

PDB

BioLiP

PDB CCD ID:

69R

Number of entries in BioLiP:

Chemical formula:

C19 H17 N5 O2

InChI:

InChI=1S/C19H17N5O2/c25-15-5-1-12(2-6-15)17-18(13-3-7-16(26)8-4-13)23-24-19(17)21-10-14-9-20-11-22-14/h1-9,11,25-26H,10H2,(H,20,22)(H2,21,23,24)

InChIKey:

QNVXUJBXEJSMQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(ccc1c2c(n[nH]c2NCc3c[nH]cn3)c4ccc(cc4)O)O
CACTVS 3.385	Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3)c2c4ccc(O)cc4
ACDLabs 12.01	c3(c1ccc(cc1)O)c(c2ccc(cc2)O)c(nn3)NCc4cncn4

Name:

4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol

ChEMBL:

CHEMBL3805420

ZINC:

ZINC000584904822

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).