Chemical Components in the PDB

pdbe.org/chem
spacer

1PE : Summary

Code

1PE

One-letter code

X

Molecule name

PENTAETHYLENE GLYCOL

Synonyms

PEG400

Systematic names

ProgramVersionName
ACDLabs 10.04 3,6,9,12-tetraoxatetradecane-1,14-diol
OpenEye OEToolkits 1.5.0 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol

Formula

C10 H22 O6

Formal charge

0

Molecular weight

238.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCO)CCOCCOCCOCCO
SMILES CACTVS 3.341 OCCOCCOCCOCCOCCO
SMILES OpenEye OEToolkits 1.5.0 C(COCCOCCOCCOCCO)O
Canonical SMILES CACTVS 3.341 OCCOCCOCCOCCOCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(COCCOCCOCCOCCO)O

IUPAC InChI

InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2

IUPAC InChI key

JLFNLZLINWHATN-UHFFFAOYSA-N
1PE

wwPDB Information

Atom count

38 (16 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