BioLiP

PDB

BioLiP

PDB CCD ID:

QEN

Number of entries in BioLiP:

Chemical formula:

C17 H12 Br N O4 S

InChI:

InChI=1S/C17H12BrNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10,19H,(H,20,21)

InChIKey:

PWDMGXXYINBNBW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 2.0.7	c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(cc3C(=O)O)Br

Name:

5-bromanyl-2-(naphthalen-2-ylsulfonylamino)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).