BioLiP

PDB

BioLiP

PDB CCD ID:

STB

Number of entries in BioLiP:

Chemical formula:

C12 H19 N3 O3 S2

InChI:

InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)

InChIKey:

XLYYIFIRODREFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS
ACDLabs 10.04	O=S(=O)(N)c1ccc(C(=O)NCCCCNCS)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)NCCCCNCS)S(=O)(=O)N

Name:

4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE

ChEMBL:

CHEMBL119084

DrugBank:

DB04002

ZINC:

ZINC000003871035

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).