BioLiP

PDB

BioLiP

PDB CCD ID:

IS0

Number of entries in BioLiP:

Chemical formula:

C8 H9 Br O2

InChI:

InChI=1S/C8H9BrO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3

InChIKey:

KBTMGSMZIKLAHN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)Br
CACTVS 3.385	COc1ccc(Br)cc1OC

Name:

4-bromanyl-1,2-dimethoxy-benzene

ZINC:

ZINC000000057133

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).