Chemical Components in the PDB

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ACH : Summary

Code

ACH

One-letter code

X

Molecule name

ACETYLCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(acetyloxy)-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.0 2-acetyloxyethyl-trimethyl-azanium

Formula

C7 H16 N O2

Formal charge

1

Molecular weight

146.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC[N+](C)(C)C)C
SMILES CACTVS 3.341 CC(=O)OCC[N+](C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCC[N+](C)(C)C
Canonical SMILES CACTVS 3.341 CC(=O)OCC[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)OCC[N+](C)(C)C

IUPAC InChI

InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

IUPAC InChI key

OIPILFWXSMYKGL-UHFFFAOYSA-N
ACH

wwPDB Information

Atom count

26 (10 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