BioLiP

PDB

BioLiP

PDB CCD ID:

A1BVZ

Number of entries in BioLiP:

Chemical formula:

C9 H8 O3

InChI:

InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)

InChIKey:

QDAWXRKTSATEOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1ccccc1C(O)=O
ACDLabs 14.52	OC(=O)c1ccccc1C(C)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)c1ccccc1C(=O)O

Name:

2-acetylbenzoic acid

ChEMBL:

CHEMBL3629240

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).