BioLiP

PDB

BioLiP

PDB CCD ID:

51J

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O6 S2

InChI:

InChI=1S/C11H12N2O6S2/c1-2-3-6-13-21(18,19)10-7-8(20(12,16)17)4-5-9(10)11(14)15/h4-5,7,13H,6H2,1H3,(H,14,15)(H2,12,16,17)

InChIKey:

GHPHHBCAYUNOIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC#CCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6	CC#CCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N

Name:

2-(BUT-2-YN-1-YLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID

ZINC:

ZINC000230839291

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).