BioLiP

PDB

BioLiP

PDB CCD ID:

A1D96

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O2 S2

InChI:

InChI=1S/C19H17N3O2S2/c1-12(2)26(23,24)14-4-5-16-15(10-14)17(7-8-20-16)22-13-3-6-19-18(9-13)21-11-25-19/h3-12H,1-2H3,(H,20,22)

InChIKey:

ZCDBTQNFAPKACC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3ccc4c(c3)ncs4
CACTVS 3.385	CC(C)[S](=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1

Name:

~{N}-(6-propan-2-ylsulfonylquinolin-4-yl)-1,3-benzothiazol-5-amine;
GSK'872

ChEMBL:

CHEMBL4779280

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).