0WU

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

Created:	2012-08-03
Last modified:	2020-06-05

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2 entries where 0WU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	1
Bond Count	25
Aromatic Bond Count	0

2D diagram of 0WU

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Chemical Component Summary
Name	(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
Synonyms	S-carvone
Systematic Name (OpenEye OEToolkits)	(5S)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-one
Formula	C₁₀ H₁₄ O
Molecular Weight	150.218
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	ULDHMXUKGWMISQ-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	16724
ChEMBL	CHEMBL501949
ChEBI	CHEBI:15399
CCDC/CSD	RERXIV, KOSNIS, ANIROF
COD	2101879

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.