Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DET : Summary

Code

DET

One-letter code

X

Molecule name

UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 dimethyl(undecyl)amine oxide
OpenEye OEToolkits 1.5.0 N,N-dimethylundecan-1-amine oxide

Formula

C13 H29 N O

Formal charge

0

Molecular weight

215.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](CCCCCCCCCCC)(C)C
SMILES CACTVS 3.341 CCCCCCCCCCC[N+](C)(C)[O-]
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCC[N+](C)(C)[O-]
Canonical SMILES CACTVS 3.341 CCCCCCCCCCC[N+](C)(C)[O-]
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCC[N+](C)(C)[O-]

IUPAC InChI

InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3

IUPAC InChI key

OZHBUVQCJMARBN-UHFFFAOYSA-N
DET

wwPDB Information

Atom count

44 (15 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