BioLiP

PDB

BioLiP

PDB CCD ID:

A29

Number of entries in BioLiP:

Chemical formula:

C8 H6 O4

InChI:

InChI=1S/C8H6O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,9H,(H,11,12)

InChIKey:

NBDYDHVCTKPDRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1cc(O)ccc1)C(=O)O
OpenEye OEToolkits 1.6.1	c1cc(cc(c1)O)C(=O)C(=O)O
CACTVS 3.352	OC(=O)C(=O)c1cccc(O)c1

Name:

2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID

ChEMBL:

CHEMBL1230698

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).