BioLiP

PDB

BioLiP

PDB CCD ID:

67W

Number of entries in BioLiP:

Chemical formula:

C18 H15 N3 O3

InChI:

InChI=1S/C18H15N3O3/c22-17(23)11-13-3-1-2-4-15(13)18(24)20-14-7-5-12(6-8-14)16-9-10-19-21-16/h1-10H,11H2,(H,19,21)(H,20,24)(H,22,23)

InChIKey:

YSSZUZAPGNXUSY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)Cc1ccccc1C(=O)Nc2ccc(cc2)c3cc[nH]n3
ACDLabs 12.01	n3ccc(c1ccc(cc1)NC(c2ccccc2CC(O)=O)=O)n3
OpenEye OEToolkits 2.0.4	c1ccc(c(c1)CC(=O)O)C(=O)Nc2ccc(cc2)c3cc[nH]n3

Name:

(2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid

ChEMBL:

CHEMBL3794152

ZINC:

ZINC000584904958

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).