Chemical Components in the PDB

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CH5 : Summary

Code

CH5

One-letter code

X

Molecule name

2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMETHYLETHANAMINIUM

Synonyms

GLYCERO-3-PHOSPHOCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[(S)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.0 2-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C8 H21 N O6 P

Formal charge

1

Molecular weight

258.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OCC(O)CO)(OCC[N+](C)(C)C)O
SMILES CACTVS 3.341 C[N+](C)(C)CCO[P](O)(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCOP(=O)(O)OCC(CO)O
Canonical SMILES CACTVS 3.341 C[N+](C)(C)CCO[P@@](O)(=O)OC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCO[P@](=O)(O)OC[C@@H](CO)O

IUPAC InChI

InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1

IUPAC InChI key

SUHOQUVVVLNYQR-MRVPVSSYSA-O
CH5

wwPDB Information

Atom count

37 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned