BioLiP

PDB

BioLiP

PDB CCD ID:

V31

Number of entries in BioLiP:

Chemical formula:

C14 H12 Br N O4 S

InChI:

InChI=1S/C14H12BrNO4S/c15-11-6-7-13(12(8-11)14(17)18)16-21(19,20)9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)

InChIKey:

RQMLGQUAXPPRSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CS(=O)(=O)Nc2ccc(cc2C(=O)O)Br

Name:

5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid

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).