Chemical Components in the PDB

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PC : Summary

Code

PC

One-letter code

X

Molecule name

PHOSPHOCHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N,N-trimethyl-2-(phosphonooxy)ethanaminium
OpenEye OEToolkits 1.5.0 trimethyl-(2-phosphonooxyethyl)azanium

Formula

C5 H15 N O4 P

Formal charge

1

Molecular weight

184.151 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1

IUPAC InChI key

YHHSONZFOIEMCP-UHFFFAOYSA-O
PC

wwPDB Information

Atom count

26 (11 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