BioLiP

PDB

BioLiP

PDB CCD ID:

J4I

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O3 S

InChI:

InChI=1S/C18H19N3O3S/c1-9-10(2)17(22-4)11(3)19-14(9)7-25-18-20-12-5-15-16(24-8-23-15)6-13(12)21-18/h5-6H,7-8H2,1-4H3,(H,20,21)

InChIKey:

WCDJVYBGDYQGOC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1c(C)c(OC)c(C)nc1CSc1[NH]c2cc3OCOc3cc2n1
OpenEye OEToolkits 2.0.7	Cc1c(c(c(nc1CSc2[nH]c3cc4c(cc3n2)OCO4)C)OC)C
CACTVS 3.385	COc1c(C)nc(CSc2[nH]c3cc4OCOc4cc3n2)c(C)c1C

Name:

6-{[(5-methoxy-3,4,6-trimethylpyridin-2-yl)methyl]sulfanyl}-2H,5H-[1,3]dioxolo[4,5-f]benzimidazole

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).