BioLiP

PDB

BioLiP

PDB CCD ID:

EWD

Number of entries in BioLiP:

Chemical formula:

C16 H12 N2 O3

InChI:

InChI=1S/C16H12N2O3/c19-16(20)14-8-11(12-9-17-18-10-12)6-7-15(14)21-13-4-2-1-3-5-13/h1-10H,(H,17,18)(H,19,20)

InChIKey:

GTIPHUDSAYUQQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)Oc2ccc(cc2C(=O)O)c3c[nH]nc3
ACDLabs 12.01	c1(cc(c(cc1)Oc2ccccc2)C(O)=O)c3cnnc3
CACTVS 3.385	OC(=O)c1cc(ccc1Oc2ccccc2)c3c[nH]nc3

Name:

2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid

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).