Chemical Components in the PDB

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CCE : Summary

Code

CCE

One-letter code

X

Molecule name

2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM

Synonyms

CARBAMYL-CHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(carbamoyloxy)-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.0 2-aminocarbonyloxyethyl-trimethyl-azanium

Formula

C6 H15 N2 O2

Formal charge

1

Molecular weight

147.195 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1

IUPAC InChI key

VPJXQGSRWJZDOB-UHFFFAOYSA-O
CCE

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-01-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned