Chemical Components in the PDB

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PLC : Summary

Code

PLC

One-letter code

X

Molecule name

DIUNDECYL PHOSPHATIDYL CHOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R,7R)-7-(dodecanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphahenicosan-1-aminium 4-oxide
OpenEye OEToolkits 1.5.0 2-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C32 H65 N O8 P

Formal charge

1

Molecular weight

622.834 Da

SMILES

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

IUPAC InChI

InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1

IUPAC InChI key

IJFVSSZAOYLHEE-SSEXGKCCSA-O
PLC

wwPDB Information

Atom count

107 (42 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