Chemical Components in the PDB

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0WU : Summary

Code

0WU

One-letter code

X

Molecule name

(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

Synonyms

S-carvone

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
OpenEye OEToolkits 1.7.6 (5S)-2-methyl-5-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 ACDLabs 12.01 O=C1C(=CCC(C(=C)\C)C1)C
SMILES CACTVS 3.370 CC(=C)[CH]1CC=C(C)C(=O)C1
SMILES OpenEye OEToolkits 1.7.6 CC1=CCC(CC1=O)C(=C)C
Canonical SMILES CACTVS 3.370 CC(=C)[C@H]1CC=C(C)C(=O)C1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC[C@@H](CC1=O)C(=C)C

IUPAC InChI

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1

IUPAC InChI key

ULDHMXUKGWMISQ-VIFPVBQESA-N
0WU

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

2012-08-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned