Chemical Components in the PDB

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IT9 : Summary

Code

IT9

One-letter code

X

Molecule name

(-)-Isopiperitenone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (6~{R})-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-one

Formula

C10 H14 O

Formal charge

0

Molecular weight

150.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=C)[CH]1CCC(=CC1=O)C
SMILES OpenEye OEToolkits 2.0.5 CC1=CC(=O)C(CC1)C(=C)C
Canonical SMILES CACTVS 3.385 CC(=C)[C@H]1CCC(=CC1=O)C
Canonical SMILES OpenEye OEToolkits 2.0.5 CC1=CC(=O)[C@H](CC1)C(=C)C

IUPAC InChI

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1

IUPAC InChI key

SEZLYIWMVRUIKT-SECBINFHSA-N
IT9

wwPDB Information

Atom count

25 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-27

Last modified at

2016-08-24

Status

Released

Obsoleted

Not Assigned