Chemical Components in the PDB

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4N1 : Summary

Code

4N1

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium
OpenEye OEToolkits 1.7.6 [4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-pyridin-1-ium-2-yl]methanethiol

Formula

C16 H19 N4 O2 S

Formal charge

1

Molecular weight

331.413 Da

SMILES

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

IUPAC 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

IUPAC InChI key

IOWWPLTUCPQFIL-UHFFFAOYSA-O
4N1

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-01

Last modified at

2017-11-10

Status

Released

Obsoleted

Not Assigned