BioLiP

PDB

BioLiP

PDB CCD ID:

IW7

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O6 S2

InChI:

InChI=1S/C12H18N2O6S2/c1-2-3-4-7-14-22(19,20)11-8-9(21(13,17)18)5-6-10(11)12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)(H2,13,17,18)

InChIKey:

AEZMRAYAYORFQC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6	CCCCCNS(=O)(=O)c1cc(ccc1C(=O)O)S(=O)(=O)N

Name:

2-(PENTYLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID

ZINC:

ZINC000230839244

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).