9DG

9-DEAZAGUANINE

Created: 2000-01-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count17
Chiral Atom Count0
Bond Count18
Aromatic Bond Count5
2D diagram of 9DG

Chemical Component Summary

Name9-DEAZAGUANINE
Systematic Name (OpenEye OEToolkits)2-amino-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one
FormulaC6 H6 N4 O
Molecular Weight150.138
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1c2c(N=C(N1)N)ccn2
SMILESCACTVS3.341NC1=Nc2cc[nH]c2C(=O)N1
SMILESOpenEye OEToolkits1.5.0c1c[nH]c2c1N=C(NC2=O)N
Canonical SMILESCACTVS3.341 NC1=Nc2cc[nH]c2C(=O)N1
Canonical SMILESOpenEye OEToolkits1.5.0 c1c[nH]c2c1N=C(NC2=O)N
InChIInChI1.03 InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
InChIKeyInChI1.03 FFYPRJYSJODFFD-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB04356 
Name9-Deazaguanine
Groups experimental
Synonyms9-Deazaguanine
Categories
  • Cytochrome P-450 CYP1A2 Substrates
  • Cytochrome P-450 Substrates
  • Heterocyclic Compounds, Fused-Ring
  • Purines
  • Purinones
CAS number65996-58-9

Drug Targets

NameTarget SequencePharmacological ActionActions
Hypoxanthine-guanine phosphoribosyltransferaseMATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLA...unknown
Cytochrome P450 1A2MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...unknownsubstrate
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 135461003, 100684, 5287566
ChEMBL CHEMBL367746