BioLiP

PDB

BioLiP

PDB CCD ID:

69U

Number of entries in BioLiP:

Chemical formula:

C22 H19 N3 O3

InChI:

InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)

InChIKey:

YRRFETZFOOWFGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(ccc1CNc2c(c(n[nH]2)c3ccc(cc3)O)c4ccc(cc4)O)O
CACTVS 3.385	Oc1ccc(CNc2[nH]nc(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
ACDLabs 12.01	C(Nc1nnc(c1c2ccc(cc2)O)c3ccc(cc3)O)c4ccc(cc4)O

Name:

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

ChEMBL:

CHEMBL3805279

ZINC:

ZINC000584904956

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).