BioLiP

PDB

BioLiP

PDB CCD ID:

QC2

Number of entries in BioLiP:

Chemical formula:

C15 H11 N3 O3

InChI:

InChI=1S/C15H11N3O3/c19-12-3-1-2-10(8-12)13-5-7-17-18(13)14-9-11(15(20)21)4-6-16-14/h1-9,19H,(H,20,21)

InChIKey:

QVSDPEWGBYKEDU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cccc(c1)c2ccnn2c3cc(ccn3)C(O)=O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)O)c2ccnn2c3cc(ccn3)C(=O)O
ACDLabs 12.01	O=C(O)c1ccnc(c1)n2nccc2c3cc(O)ccc3

Name:

2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid

ChEMBL:

CHEMBL4228384

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).