BioLiP

PDB

BioLiP

PDB CCD ID:

ZR0

Number of entries in BioLiP:

Chemical formula:

C8 H5 Br O4

InChI:

InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey:

MSQIEZXCNYUWHN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(=O)c1cc(ccc1Br)C(=O)O
CACTVS 3.385	OC(=O)c1ccc(Br)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(=O)O)C(=O)O)Br

Name:

4-bromobenzene-1,3-dicarboxylic 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).