BioLiP

PDB

BioLiP

PDB CCD ID:

Y6F

Number of entries in BioLiP:

Chemical formula:

C21 H25 N3 O2 S2

InChI:

InChI=1S/C21H25N3O2S2/c1-5-24(6-2)28(25,26)19-11-8-17(9-12-19)20-14-27-21(23-20)22-18-10-7-15(3)16(4)13-18/h7-14H,5-6H2,1-4H3,(H,22,23)

InChIKey:

CFAYJTHICHSZHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCN(CC)S(=O)(=O)c1ccc(cc1)c1csc(Nc2ccc(C)c(C)c2)n1
OpenEye OEToolkits 2.0.7	CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)Nc3ccc(c(c3)C)C
CACTVS 3.385	CCN(CC)[S](=O)(=O)c1ccc(cc1)c2csc(Nc3ccc(C)c(C)c3)n2

Name:

MMV009108;
4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzene-1-sulfonamide

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).