Chemical Components in the PDB

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CXO : Summary

Code

CXO

One-letter code

X

Molecule name

CYCLOHEXANE-1,2-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 cyclohexane-1,2-dione
OpenEye OEToolkits 1.5.0 cyclohexane-1,2-dione

Formula

C6 H8 O2

Formal charge

0

Molecular weight

112.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=O)CCCC1
SMILES CACTVS 3.341 O=C1CCCCC1=O
SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)C(=O)C1
Canonical SMILES CACTVS 3.341 O=C1CCCCC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)C(=O)C1

IUPAC InChI

InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2

IUPAC InChI key

OILAIQUEIWYQPH-UHFFFAOYSA-N
CXO

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned