Chemical Components in the PDB

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DPE : Summary

Code

DPE

One-letter code

X

Molecule name

N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl (S)-undecylphosphinate
OpenEye OEToolkits 1.5.0 1-methoxyphosphonoylundecane

Formula

C12 H27 O2 P

Formal charge

0

Molecular weight

234.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC)CCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCC[PH](=O)OC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCP(=O)OC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCC[P@@H](=O)OC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCC[P@@H](=O)OC

IUPAC InChI

InChI=1S/C12H27O2P/c1-3-4-5-6-7-8-9-10-11-12-15(13)14-2/h15H,3-12H2,1-2H3

IUPAC InChI key

FYHIOSOXVZDSJI-UHFFFAOYSA-N
DPE

wwPDB Information

Atom count

42 (15 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