Chemical Components in the PDB

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NNK : Summary

Code

NNK

One-letter code

X

Molecule name

4-(aminomethyl)-1-methylpyridinium

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(aminomethyl)-1-methylpyridinium
OpenEye OEToolkits 1.7.0 (1-methylpyridin-1-ium-4-yl)methanamine

Formula

C7 H11 N2

Formal charge

1

Molecular weight

123.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCc1cc[n+](cc1)C
SMILES CACTVS 3.370 C[n+]1ccc(CN)cc1
SMILES OpenEye OEToolkits 1.7.0 C[n+]1ccc(cc1)CN
Canonical SMILES CACTVS 3.370 C[n+]1ccc(CN)cc1
Canonical SMILES OpenEye OEToolkits 1.7.0 C[n+]1ccc(cc1)CN

IUPAC InChI

InChI=1S/C7H11N2/c1-9-4-2-7(6-8)3-5-9/h2-5H,6,8H2,1H3/q+1

IUPAC InChI key

BBCRICAXKQUDPF-UHFFFAOYSA-N
NNK

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-17

Last modified at

2012-07-17

Status

Released

Obsoleted

Not Assigned