BioLiP

PDB

BioLiP

PDB CCD ID:

W0X

Number of entries in BioLiP:

Chemical formula:

C10 H11 Br O4 S

InChI:

InChI=1S/C10H11BrO4S/c11-9-3-1-2-8(6-9)7-16(14,15)5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13)

InChIKey:

ZQKRBSDSEBBJFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Br)CS(=O)(=O)CCC(=O)O
CACTVS 3.385	OC(=O)CC[S](=O)(=O)Cc1cccc(Br)c1
ACDLabs 12.01	Brc1cc(CS(=O)(=O)CCC(=O)O)ccc1

Name:

3-[(3-bromophenyl)methanesulfonyl]propanoic acid

ZINC:

ZINC000019486353

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).