Chemical Components in the PDB

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4AP : Summary

Code

4AP

One-letter code

X

Molecule name

4-AMINOPYRIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-aminopyridinium
OpenEye OEToolkits 1.5.0 pyridin-1-ium-4-amine

Formula

C5 H7 N2

Formal charge

1

Molecular weight

95.122 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Nc1cc[nH+]cc1
SMILES CACTVS 3.341 Nc1cc[nH+]cc1
SMILES OpenEye OEToolkits 1.5.0 c1c[nH+]ccc1N
Canonical SMILES CACTVS 3.341 Nc1cc[nH+]cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c[nH+]ccc1N

IUPAC InChI

InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1

IUPAC InChI key

NUKYPUAOHBNCPY-UHFFFAOYSA-O
4AP

wwPDB Information

Atom count

14 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned