SMB

2-METHYLBUTANOIC ACID

Created:	2003-08-21
Last modified:	2012-01-05

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2 entries where SMB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	1
Bond Count	16
Aromatic Bond Count	0

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Chemical Component Summary
Name	2-METHYLBUTANOIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-2-methylbutanoic acid
Formula	C₅ H₁₀ O₂
Molecular Weight	102.132
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(C)CC
SMILES	CACTVS	3.385	CC[CH](C)C(O)=O
SMILES	OpenEye OEToolkits	1.7.5	CCC(C)C(=O)O
Canonical SMILES	CACTVS	3.385	CC[C@H](C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.5	CC[C@H](C)C(=O)O
InChI	InChI	1.03	InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
InChIKey	InChI	1.03	WLAMNBDJUVNPJU-BYPYZUCNSA-N

Drug Info: DrugBank

DrugBank ID	DB03741
Name	2-Methylbutanoic Acid
Groups	experimental
Synonyms	2-Methylbutanoic Acid
Categories	Acids, Acyclic Fatty Acids Fatty Acids, Volatile Lipids

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase	MANLEIGKSILAAGVLTNYHDVGEGQPVILIHGSGPGVSAYANWRLTIPA...	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