BioLiP

PDB

BioLiP

PDB CCD ID:

A1D97

Number of entries in BioLiP:

Chemical formula:

C24 H25 N3 O2 S2

InChI:

InChI=1S/C24H25N3O2S2/c1-15(2)31(28,29)18-8-9-20-19(14-18)21(11-12-25-20)26-17-7-10-23-22(13-17)27-24(30-23)16-5-3-4-6-16/h7-16H,3-6H2,1-2H3,(H,25,26)

InChIKey:

PVKIFNZMYGMWPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[S](=O)(=O)c1ccc2nccc(Nc3ccc4sc(nc4c3)C5CCCC5)c2c1
OpenEye OEToolkits 2.0.7	CC(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3ccc4c(c3)nc(s4)C5CCCC5

Name:

2-cyclopentyl-~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine

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).