BioLiP

PDB

BioLiP

PDB CCD ID:

WKN

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O2

InChI:

InChI=1S/C17H16N2O2/c1-12-7-8-13(9-14-11-17(20)19-18-14)10-16(12)21-15-5-3-2-4-6-15/h2-8,10-11H,9H2,1H3,(H2,18,19,20)

InChIKey:

GPXFNGBPPBGNJG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1Oc2ccccc2)Cc3cc([nH]n3)O
ACDLabs 12.01	Cc1ccc(cc1Oc1ccccc1)Cc1cc(O)[NH]n1

Name:

3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol

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).