Chemical Components in the PDB

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AT3 : Summary

Code

AT3

One-letter code

X

Molecule name

ACETYLTHIOCHOLINE

Synonyms

2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(acetylsulfanyl)-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.0 2-ethanoylsulfanylethyl-trimethyl-azanium

Formula

C7 H16 N O S

Formal charge

1

Molecular weight

162.273 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

IUPAC InChI key

GFFIJCYHQYHUHB-UHFFFAOYSA-N
AT3

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

2005-10-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned