BioLiP

PDB

BioLiP

PDB CCD ID:

2D1

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O2 S2

InChI:

InChI=1S/C15H20N2O2S2/c1-11(2)8-9-16-21(18,19)14-6-4-13(5-7-14)15-10-20-12(3)17-15/h4-7,10-11,16H,8-9H2,1-3H3

InChIKey:

SJDLWXZLGFYUCC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
ACDLabs 12.01	O=S(=O)(NCCC(C)C)c2ccc(c1nc(sc1)C)cc2
OpenEye OEToolkits 1.7.6	Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(C)C

Name:

N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

ChEMBL:

CHEMBL3286496

ZINC:

ZINC000098208129

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).