BioLiP

PDB

BioLiP

PDB CCD ID:

IRJ

Number of entries in BioLiP:

Chemical formula:

C14 H12 O2

InChI:

InChI=1S/C14H12O2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)

InChIKey:

FPHVRPCVNPHPBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1ccc(Cc2ccccc2)cc1
CACTVS 3.385	OC(=O)c1ccc(Cc2ccccc2)cc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cc2ccc(cc2)C(=O)O

Name:

4-benzylbenzoic acid

ZINC:

ZINC000001697492

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).