BioLiP

PDB

BioLiP

PDB CCD ID:

JFW

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O S2

InChI:

InChI=1S/C17H16N4OS2/c1-9-6-18-13(10(2)15(9)22-3)7-23-17-20-11-4-5-12-16(14(11)21-17)24-8-19-12/h4-6,8H,7H2,1-3H3,(H,20,21)

InChIKey:

LPMHHSWQQOYDFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1c(C)cnc(CSc2[nH]c3c4scnc4ccc3n2)c1C
ACDLabs 12.01	Cc1c(OC)c(C)cnc1CSc1nc2ccc3ncsc3c2[NH]1
OpenEye OEToolkits 2.0.7	Cc1cnc(c(c1OC)C)CSc2[nH]c3c(n2)ccc4c3scn4

Name:

7-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-8H-imidazo[4,5-g][1,3]benzothiazole

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).