BioLiP

PDB

BioLiP

PDB CCD ID:

T7O

Number of entries in BioLiP:

Chemical formula:

C16 H14 O4

InChI:

InChI=1S/C16H14O4/c1-11(17)20-10-12-4-2-5-13(8-12)14-6-3-7-15(9-14)16(18)19/h2-9H,10H2,1H3,(H,18,19)

InChIKey:

BHNLEDGKZQUQLL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)OCc1cccc(c1)c2cccc(c2)C(=O)O
CACTVS 3.385	CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O

Name:

3-[3-(acetyloxymethyl)phenyl]benzoic acid

ChEMBL:

CHEMBL4166143

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).