BioLiP

PDB

BioLiP

PDB CCD ID:

V8I

Number of entries in BioLiP:

Chemical formula:

C7 H5 Cl2 N O4 S

InChI:

InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)

InChIKey:

ZSHHRBYVHTVRFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1cc(C(O)=O)c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7	c1c(c(cc(c1S(=O)(=O)N)Cl)Cl)C(=O)O

Name:

2,4-dichloro-5-sulfamoylbenzoic acid;
2,4-bis(chloranyl)-5-sulfamoyl-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).