BioLiP

PDB

BioLiP

PDB CCD ID:

A1EAS

Number of entries in BioLiP:

Chemical formula:

C17 H13 N2 O4

InChI:

InChI=1S/C17H12N2O4/c20-16(21)12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(4-8-15)17(22)23/h1-11H,(H-,20,21,22,23)/p+1

InChIKey:

JCHFUTIHERUXPE-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)O)n2cc[n+](c2)c3ccc(cc3)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(cc1)n2cc[n+](c2)c3ccc(cc3)C(O)=O

Name:

4-[3-(4-carboxyphenyl)imidazol-3-ium-1-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).