BioLiP

PDB

BioLiP

PDB CCD ID:

JIG

Number of entries in BioLiP:

Chemical formula:

C19 H18 N4 O S

InChI:

InChI=1S/C19H18N4OS/c1-11-9-21-15(12(2)18(11)24-3)10-25-19-22-14-7-6-13-5-4-8-20-16(13)17(14)23-19/h4-9H,10H2,1-3H3,(H,22,23)

InChIKey:

ZWELDPMNGYNELL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cnc(c(c1OC)C)CSc2[nH]c3c(n2)ccc4c3nccc4
CACTVS 3.385	COc1c(C)cnc(CSc2[nH]c3c(ccc4cccnc34)n2)c1C
ACDLabs 12.01	Cc1c(OC)c(C)cnc1CSc1nc2ccc3cccnc3c2[NH]1

Name:

2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-imidazo[4,5-h]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).