CAX

(2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE

Created:	2004-04-22
Last modified:	2021-03-13

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1 entries where CAX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	2
Bond Count	31
Aromatic Bond Count	0

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Chemical Component Summary
Name	(2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE
Synonyms	(2S,4S)-ALPHA-CAMPHOLINIC ACID
Systematic Name (OpenEye OEToolkits)	(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethyl-cyclopentan-1-one
Formula	C₁₀ H₁₈ O₃
Molecular Weight	186.248
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(C)C(C)(C)C(CC(O)O)C1
SMILES	CACTVS	3.341	C[CH]1C(=O)C[CH](CC(O)O)C1(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC1C(=O)CC(C1(C)C)CC(O)O
Canonical SMILES	CACTVS	3.341	C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H]1C(=O)C[C@H](C1(C)C)CC(O)O
InChI	InChI	1.03	InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKey	InChI	1.03	KAXFPJKKGITBPU-RQJHMYQMSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB02906
Name	(2s,4s)-Alpha-Campholinic Acid
Groups	experimental
Synonyms	(2s,4s)-Alpha-Campholinic Acid

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
6-oxocamphor hydrolase	MKQLATPFQEYSQKYENIRLERDGGVLLVTVHTEGKSLVWTSTAHDELAY...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682