BioLiP

PDB

BioLiP

PDB CCD ID:

694

Number of entries in BioLiP:

Chemical formula:

C13 H9 Br O6 S

InChI:

InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)

InChIKey:

QZWUMLLRAVGBHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccc(O)cc2
ACDLabs 10.04	O=C(O)c2sc(c1ccc(O)cc1)c(Br)c2OCC(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O

Name:

4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL214502

DrugBank:

DB07197

ZINC:

ZINC000014955095

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).