BioLiP

PDB

BioLiP

PDB CCD ID:

06B

Number of entries in BioLiP:

Chemical formula:

C9 H9 Br O4

InChI:

InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)

InChIKey:

CUQANLQRQJHIQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1ccc(OC)c(c1OC)C(=O)O
OpenEye OEToolkits 1.7.6	COc1ccc(c(c1C(=O)O)OC)Br
CACTVS 3.370	COc1ccc(Br)c(OC)c1C(O)=O

Name:

3-bromo-2,6-dimethoxybenzoic acid

ZINC:

ZINC000000093103

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).