BioLiP

PDB

BioLiP

PDB CCD ID:

P4A

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3

InChI:

InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

InChIKey:

GSBFARPNIZUMHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O
ACDLabs 10.04	Oc3ccc(c2nnc(c2c1ccc(OC)cc1)C)c(O)c3
OpenEye OEToolkits 1.5.0	Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC

Name:

4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol;
3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole

ChEMBL:

CHEMBL192894

DrugBank:

DB08356

ZINC:

ZINC000004641406

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).