BioLiP

PDB

BioLiP

PDB CCD ID:

7ND

Number of entries in BioLiP:

Chemical formula:

C12 H10 B Br O3

InChI:

InChI=1S/C12H10BBrO3/c14-10-6-9(13(15)16)7-12(8-10)17-11-4-2-1-3-5-11/h1-8,15-16H

InChIKey:

AMTOJYMQDUXNJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OB(O)c1cc(Br)cc(Oc2ccccc2)c1
OpenEye OEToolkits 2.0.6	B(c1cc(cc(c1)Br)Oc2ccccc2)(O)O
ACDLabs 12.01	Brc1cc(cc(c1)B(O)O)Oc2ccccc2

Name:

(3-bromo-5-phenoxyphenyl)boronic acid

ZINC:

ZINC000169964610

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).