BioLiP

PDB

BioLiP

PDB CCD ID:

0GF

Number of entries in BioLiP:

Chemical formula:

C8 H7 Br O2

InChI:

InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)

InChIKey:

KWVXDZLVCISXIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(ccc1Br)C(=O)O
ACDLabs 12.01	Brc1ccc(C(=O)O)cc1C
CACTVS 3.370	Cc1cc(ccc1Br)C(O)=O

Name:

4-bromo-3-methylbenzoic acid

ZINC:

ZINC000000403510

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).