BioLiP

PDB

BioLiP

PDB CCD ID:

VZQ

Number of entries in BioLiP:

Chemical formula:

C10 H10 O4

InChI:

InChI=1S/C10H10O4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3,(H,12,13)

InChIKey:

DLMONAQGOXNQGP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)OCc1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)OCc1ccc(cc1)C(=O)O
ACDLabs 12.01	O=C(O)c1ccc(COC(C)=O)cc1

Name:

4-[(acetyloxy)methyl]benzoic acid

ZINC:

ZINC000002572859

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).