IK2

4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count0
Bond Count36
Aromatic Bond Count6
2D diagram of IK2
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Chemical Component Summary

Name4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE
Systematic Name (OpenEye OEToolkits)2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]oxyethanoic acid
FormulaC10 H15 N2 O8 P
Molecular Weight322.208
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)OCc1cnc(c(O)c1CNOCC(=O)O)C
SMILESCACTVS3.341Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O
SMILESOpenEye OEToolkits1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNOCC(=O)O)O
Canonical SMILESCACTVS3.341 Cc1ncc(CO[P](O)(O)=O)c(CNOCC(O)=O)c1O
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNOCC(=O)O)O
InChIInChI1.03 InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
InChIKeyInChI1.03 QYKRUCBLHROXCK-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB02783 
Name4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate
Groups experimental
Synonyms4'-Deoxy-4'-Acetylyamino-Pyridoxal-5'-Phosphate

Drug Targets

NameTarget SequencePharmacological ActionActions
4-aminobutyrate aminotransferase GabTMNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGI...unknown
Aspartate aminotransferase, mitochondrialMALLHSGRVLPGIAAAFHPGLAAAASARASSWWTHVEMGPPDPILGVTEA...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 447742