BCE

(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide

Created: 2008-11-12
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count0
Bond Count36
Aromatic Bond Count13
2D diagram of BCE
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Chemical Component Summary

Name(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
Systematic Name (OpenEye OEToolkits)(Z)-2-cyano-3-hydroxy-N-(4-phenylphenyl)but-2-enamide
FormulaC17 H14 N2 O2
Molecular Weight278.305
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04N#C\C(=C(\O)C)C(=O)Nc2ccc(c1ccccc1)cc2
SMILESCACTVS3.341CC(O)=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2
SMILESOpenEye OEToolkits1.5.0CC(=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2)O
Canonical SMILESCACTVS3.341 C/C(O)=C(C#N)/C(=O)Nc1ccc(cc1)c2ccccc2
Canonical SMILESOpenEye OEToolkits1.5.0 C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)c2ccccc2)/O
InChIInChI1.03 InChI=1S/C17H14N2O2/c1-12(20)16(11-18)17(21)19-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,20H,1H3,(H,19,21)/b16-12-
InChIKeyInChI1.03 MUVPBAIVOHJDOC-VBKFSLOCSA-N

Drug Info: DrugBank

DrugBank IDDB07443 
Name(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
Groups experimental
Synonyms(2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide

Drug Targets

NameTarget SequencePharmacological ActionActions
Dihydroorotate dehydrogenase (quinone), mitochondrialMISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESL...unknowninhibitor
Dihydroorotate dehydrogenase (quinone), mitochondrialMAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLD...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
Pharos CHEMBL519160
PubChem 54727972
ChEMBL CHEMBL519160