BioLiP

PDB

BioLiP

PDB CCD ID:

L3K

Number of entries in BioLiP:

Chemical formula:

C9 H9 Br O2

InChI:

InChI=1S/C9H9BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)

InChIKey:

BKMRWJWLBHHGCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCBr)C(=O)O
ACDLabs 12.01	BrCCc1ccc(cc1)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(CCBr)cc1

Name:

4-(2-bromoethyl)benzoic acid

ZINC:

ZINC000002566009

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).