Chemical Components in the PDB

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PE6 : Summary

Code

PE6

One-letter code

X

Molecule name

PHOSPHORYL-HEXAETHYLENE GLYCOL

Systematic names

ProgramVersionName
ACDLabs 10.04 17-hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate

Formula

C12 H27 O10 P

Formal charge

0

Molecular weight

362.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCCOCCOCCOCCOCCOCCO
SMILES CACTVS 3.341 OCCOCCOCCOCCOCCOCCO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(COCCOCCOCCOCCOCCOP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 OCCOCCOCCOCCOCCOCCO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(COCCOCCOCCOCCOCCOP(=O)(O)O)O

IUPAC InChI

InChI=1S/C12H27O10P/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H2,14,15,16)

IUPAC InChI key

PTMCGHPIYOSATH-UHFFFAOYSA-N
PE6

wwPDB Information

Atom count

50 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-10-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned