Chemical Components in the PDB

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PE5 : Summary

Code

PE5

One-letter code

X

Molecule name

3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL

Synonyms

2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL
POLYETHYLENE GLYCOL PEG400

Systematic names

ProgramVersionName
ACDLabs 10.04 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
OpenEye OEToolkits 1.5.0 2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

Formula

C18 H38 O9

Formal charge

0

Molecular weight

398.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCOCCOCC)CCOCCOCCOCCOCCOCCO
SMILES CACTVS 3.341 CCOCCOCCOCCOCCOCCOCCOCCOCCO
SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCOCCOCCOCCOCCOCCOCCO
Canonical SMILES CACTVS 3.341 CCOCCOCCOCCOCCOCCOCCOCCOCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCCOCCOCCOCCOCCOCCOCCOCCO

IUPAC InChI

InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3

IUPAC InChI key

CUDPPTPIUWYGFI-UHFFFAOYSA-N
PE5

wwPDB Information

Atom count

65 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-22

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned