BioLiP

PDB

BioLiP

PDB CCD ID:

H7R

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O S3

InChI:

InChI=1S/C18H21N3OS3/c1-22-12-3-4-14-13(9-12)16(24-10-11-5-7-19-8-6-11)15-17(20-14)25-18(21-15)23-2/h3-4,9,11,19H,5-8,10H2,1-2H3

InChIKey:

KISGNIWYHBITOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2nc3sc(SC)nc3c(SCC4CCNCC4)c2c1
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)c(c3c(n2)sc(n3)SC)SCC4CCNCC4

Name:

7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline

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).