BioLiP

PDB

BioLiP

PDB CCD ID:

TPD

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O4 S4

InChI:

InChI=1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)

InChIKey:

STOTVDLYLKWVJB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(sc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N
CACTVS 3.341	N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)NCc2sccc2
ACDLabs 10.04	O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2sccc2)N

Name:

N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE

DrugBank:

DB02986

ZINC:

ZINC000002047847

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).