BioLiP

PDB

BioLiP

PDB CCD ID:

HHT

Number of entries in BioLiP:

Chemical formula:

C9 H9 Br O3

InChI:

InChI=1S/C9H9BrO3/c1-13-8-5-7(10)3-2-6(8)4-9(11)12/h2-3,5H,4H2,1H3,(H,11,12)

InChIKey:

RNRCAQYXOAHKGD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(Br)ccc1CC(O)=O
OpenEye OEToolkits 2.0.6	COc1cc(ccc1CC(=O)O)Br

Name:

2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid

ZINC:

ZINC000079362741

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).