BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKS

Number of entries in BioLiP:

Chemical formula:

C7 H8 B Br O2

InChI:

InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2

InChIKey:

ATRFDLFMCLYROQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB(O)c1cccc(CBr)c1
OpenEye OEToolkits 2.0.7	B(c1cccc(c1)CBr)(O)O

Name:

[3-(bromomethyl)phenyl]boronic acid

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).