BioLiP

PDB

BioLiP

PDB CCD ID:

JIY

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O S

InChI:

InChI=1S/C18H20N4OS/c1-10-8-20-16(11(2)17(10)23-3)9-24-18-21-14-6-12-4-5-19-13(12)7-15(14)22-18/h6-8,19H,4-5,9H2,1-3H3,(H,21,22)

InChIKey:

WJZVXHZGDYMISX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cnc(c(c1OC)C)CSc2[nH]c3cc4c(cc3n2)NCC4
ACDLabs 12.01	Cc1c(OC)c(C)cnc1CSc1nc2cc3NCCc3cc2[NH]1
CACTVS 3.385	COc1c(C)cnc(CSc2[nH]c3cc4CCNc4cc3n2)c1C

Name:

2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1,5,6,7-tetrahydroimidazo[4,5-f]indole

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).