BioLiP

PDB

BioLiP

PDB CCD ID:

509

Number of entries in BioLiP:

Chemical formula:

C13 H9 Br O5 S

InChI:

InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)

InChIKey:

MVDWLRCTJUXCCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2c(c(c(s2)C(=O)O)OCC(=O)O)Br
ACDLabs 10.04	O=C(O)c2sc(c1ccccc1)c(Br)c2OCC(=O)O
CACTVS 3.341	OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccccc2

Name:

4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID

ChEMBL:

CHEMBL213758

DrugBank:

DB07130

ZINC:

ZINC000014955077

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).