COI

2-OXO-4-METHYLPENTANOIC ACID

Created:	1999-07-08
Last modified:	2024-09-27

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16 entries where COI is found as a standalone ligand3 entries where COI is covalently linked to polymer or other heterogen groups 2 entries where COI is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	0

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Chemical Component Summary
Name	2-OXO-4-METHYLPENTANOIC ACID
Synonyms	alpha-ketoisocaproic acid
Systematic Name (OpenEye OEToolkits)	4-methyl-2-oxidanylidene-pentanoic acid
Formula	C₆ H₁₀ O₃
Molecular Weight	130.142
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C(=O)O)CC(C)C
SMILES	CACTVS	3.370	CC(C)CC(=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(=O)C(=O)O
Canonical SMILES	CACTVS	3.370	CC(C)CC(=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKey	InChI	1.03	BKAJNAXTPSGJCU-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03229
Name	alpha-Ketoisocaproic acid
Groups	experimental
Synonyms	Calcium 4-methyl-2-oxovalerate 4-Methyl-2-oxopentanoate 2-Oxoisocaproate 2-oxo-4-methylpentanoic acid Ketoleucine 4-methyl-2-oxopentanoic acid alpha-Ketoisocaproic acid 2-oxoleucine 4-methyl-2-oxovaleric acid α-ketoisocaproic acid alpha-Ketoisocaproate
Categories	Caproates
CAS number	816-66-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Deacetoxycephalosporin C synthase	MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDL...	unknown
D-2-hydroxyisocaproate dehydrogenase	MKIIAYGARVDEIQYFKQWAKDTGNTLEYHTEFLDENTVEWAKGFDGINS...	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