Chemical Components in the PDB

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0VT : Summary

Code

0VT

One-letter code

X

Molecule name

6-methylhept-5-en-2-one

Synonyms

6-methyl-5-hepten-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methylhept-5-en-2-one
OpenEye OEToolkits 1.7.6 6-methylhept-5-en-2-one

Formula

C8 H14 O

Formal charge

0

Molecular weight

126.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)CC\C=C(/C)C
SMILES CACTVS 3.370 CC(C)=CCCC(C)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=CCCC(=O)C)C
Canonical SMILES CACTVS 3.370 CC(C)=CCCC(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=CCCC(=O)C)C

IUPAC InChI

InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

IUPAC InChI key

UHEPJGULSIKKTP-UHFFFAOYSA-N
0VT

wwPDB Information

Atom count

23 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-13

Last modified at

2012-12-28

Status

Released

Obsoleted

Not Assigned