Chemical Components in the PDB

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PGE : Summary

Code

PGE

One-letter code

X

Molecule name

TRIETHYLENE GLYCOL

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-[ethane-1,2-diylbis(oxy)]diethanol
OpenEye OEToolkits 1.5.0 2-[2-(2-hydroxyethoxy)ethoxy]ethanol

Formula

C6 H14 O4

Formal charge

0

Molecular weight

150.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCOCCOCCO
SMILES CACTVS 3.341 OCCOCCOCCO
SMILES OpenEye OEToolkits 1.5.0 C(COCCOCCO)O
Canonical SMILES CACTVS 3.341 OCCOCCOCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(COCCOCCO)O

IUPAC InChI

InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

IUPAC InChI key

ZIBGPFATKBEMQZ-UHFFFAOYSA-N
PGE

wwPDB Information

Atom count

24 (10 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