BioLiP

PDB

BioLiP

PDB CCD ID:

4N1

Number of entries in BioLiP:

Chemical formula:

C16 H19 N4 O2 S

InChI:

InChI=1S/C16H18N4O2S/c1-9-7-20(12(8-23)10(2)14(9)22-4)16-17-11-5-6-13(21-3)18-15(11)19-16/h5-7H,8H2,1-4H3,(H-,17,18,19,23)/p+1

InChIKey:

IOWWPLTUCPQFIL-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c[n+](c(c(c1OC)C)CS)c2[nH]c3c(n2)ccc(n3)OC
CACTVS 3.385	COc1ccc2nc([nH]c2n1)[n+]3cc(C)c(OC)c(C)c3CS
ACDLabs 12.01	c1(OC)nc2c(cc1)nc(n2)[n+]3c(c(c(OC)c(c3)C)C)CS

Name:

4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium

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).