Chemical Components in the PDB

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6KX : Summary

Code

6KX

One-letter code

X

Molecule name

beta-cyclocitral

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2,6,6-trimethylcyclohexene-1-carbaldehyde

Formula

C10 H16 O

Formal charge

0

Molecular weight

152.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=C(C=O)C(C)(C)CCC1
SMILES OpenEye OEToolkits 2.0.5 CC1=C(C(CCC1)(C)C)C=O
Canonical SMILES CACTVS 3.385 CC1=C(C=O)C(C)(C)CCC1
Canonical SMILES OpenEye OEToolkits 2.0.5 CC1=C(C(CCC1)(C)C)C=O

IUPAC InChI

InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3

IUPAC InChI key

MOQGCGNUWBPGTQ-UHFFFAOYSA-N
6KX

wwPDB Information

Atom count

27 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-27

Last modified at

2016-08-24

Status

Released

Obsoleted

Not Assigned