OBI

1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME

Created: 2006-05-15
Last modified:  2011-06-04

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Chemical Details

Formal Charge2
Atom Count37
Chiral Atom Count0
Bond Count38
Aromatic Bond Count12
2D diagram of OBI
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Chemical Component Summary

Name1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
Systematic Name (OpenEye OEToolkits)(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
FormulaC14 H16 N4 O3
Molecular Weight288.302
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O\N=C\c1cc[n+](cc1)COC[n+]2ccc(\C=N\O)cc2
SMILESCACTVS3.341ON=Cc1cc[n+](COC[n+]2ccc(cc2)C=NO)cc1
SMILESOpenEye OEToolkits1.5.0c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO
Canonical SMILESCACTVS3.341 O\N=C\c1cc[n+](COC[n+]2ccc(cc2)\C=N\O)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 c1c[n+](ccc1\C=N\O)COC[n+]2ccc(cc2)\C=N\O
InChIInChI1.03 InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
InChIKeyInChI1.03 HIGRLDNHDGYWQJ-UHFFFAOYSA-P

Drug Info: DrugBank

DrugBank IDDB13750 
NameObidoxime
Groups experimental
SynonymsObidoxime
Categories
  • Amines
  • Antidotes
  • Cholinergic Agents
  • Cholinesterase Reactivators
  • Enzyme Reactivators
ATC-CodeV03AB13
CAS number7683-36-5

Drug Targets

NameTarget SequencePharmacological ActionActions
AcetylcholinesteraseMRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRG...unknowninhibitor
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 135440423, 135412781, 135705158, 8251, 5485192
ChEMBL CHEMBL451635
CCDC/CSD BERTUN