Chemical Components in the PDB

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CHT : Summary

Code

CHT

One-letter code

X

Molecule name

CHOLINE ION

Systematic names

ProgramVersionName
ACDLabs 10.04 2-hydroxy-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.0 2-hydroxyethyl-trimethyl-azanium

Formula

C5 H14 N O

Formal charge

1

Molecular weight

104.171 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

IUPAC InChI key

OEYIOHPDSNJKLS-UHFFFAOYSA-N
CHT

wwPDB Information

Atom count

21 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-02-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned