|
1PE : Summary
Code
|
1PE
|
One-letter code
|
X
|
Molecule name
|
PENTAETHYLENE GLYCOL
|
Synonyms
|
PEG400
|
Systematic names
|
|
Formula
|
C10 H22 O6
|
Formal charge
|
0
|
Molecular weight
|
238.278 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|