Chemical Components in the PDB

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CE1 : Summary

Code

CE1

One-letter code

X

Molecule name

O-DODECANYL OCTAETHYLENE GLYCOL

Synonyms

THESIT

Systematic names

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

Formula

C28 H58 O9

Formal charge

0

Molecular weight

538.755 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCOCCOCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCO
SMILES CACTVS 3.341 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO

IUPAC InChI

InChI=1S/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3

IUPAC InChI key

YYELLDKEOUKVIQ-UHFFFAOYSA-N
CE1

wwPDB Information

Atom count

95 (37 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

2020-06-17

Status

Released

Obsoleted

Not Assigned