RCSB PDB - SMB Ligand Summary Page

SMB

2-METHYLBUTANOIC ACID

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

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Chemical Details

Formal Charge0
Atom Count17
Chiral Atom Count1
Bond Count16
Aromatic Bond Count0
2D diagram of SMB

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Chemical Component Summary

Name2-METHYLBUTANOIC ACID
Systematic Name (OpenEye OEToolkits)(2S)-2-methylbutanoic acid
FormulaC5 H10 O2
Molecular Weight102.132
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(C)CC
SMILESCACTVS3.385CC[CH](C)C(O)=O
SMILESOpenEye OEToolkits1.7.5CCC(C)C(=O)O
Canonical SMILESCACTVS3.385 CC[C@H](C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.5 CC[C@H](C)C(=O)O
InChIInChI1.03 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
InChIKeyInChI1.03 WLAMNBDJUVNPJU-BYPYZUCNSA-N

Drug Info: DrugBank

DrugBank IDDB03741 
Name2-Methylbutanoic Acid
Groups experimental
Synonyms2-Methylbutanoic Acid
Categories
  • Acids, Acyclic
  • Fatty Acids
  • Fatty Acids, Volatile
  • Lipids

Drug Targets

NameTarget SequencePharmacological ActionActions
2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolaseMANLEIGKSILAAGVLTNYHDVGEGQPVILIHGSGPGVSAYANWRLTIPA...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

Related Resource References

Resource NameReference
PubChem 448893
ChEMBL CHEMBL1162482
ChEBI CHEBI:38655
CCDC/CSD BIJYEY