Chemical Components in the PDB

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DIO : Summary

Code

DIO

One-letter code

X

Molecule name

1,4-DIETHYLENE DIOXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,4-dioxane
OpenEye OEToolkits 1.5.0 1,4-dioxane

Formula

C4 H8 O2

Formal charge

0

Molecular weight

88.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O1CCOCC1
SMILES CACTVS 3.341 C1COCCO1
SMILES OpenEye OEToolkits 1.5.0 C1COCCO1
Canonical SMILES CACTVS 3.341 C1COCCO1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1COCCO1

IUPAC InChI

InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

IUPAC InChI key

RYHBNJHYFVUHQT-UHFFFAOYSA-N
DIO

wwPDB Information

Atom count

14 (6 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