Chemical Components in the PDB

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TMO : Summary

Code

TMO

One-letter code

X

Molecule name

trimethylamine oxide

Systematic names

ProgramVersionName
ACDLabs 12.01 trimethylamine oxide
OpenEye OEToolkits 1.7.0 N,N-dimethylmethanamine oxide

Formula

C3 H9 N O

Formal charge

0

Molecular weight

75.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](C)(C)C
SMILES CACTVS 3.370 C[N+](C)(C)[O-]
SMILES OpenEye OEToolkits 1.7.0 C[N+](C)(C)[O-]
Canonical SMILES CACTVS 3.370 C[N+](C)(C)[O-]
Canonical SMILES OpenEye OEToolkits 1.7.0 C[N+](C)(C)[O-]

IUPAC InChI

InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3

IUPAC InChI key

UYPYRKYUKCHHIB-UHFFFAOYSA-N
TMO

wwPDB Information

Atom count

14 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned