OBI

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

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

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1 entries where OBI is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	37
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

2D diagram of OBI

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Chemical Component Summary
Name	1,1'-(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
Formula	C₁₄ H₁₆ N₄ O₃
Molecular Weight	288.302
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O\N=C\c1cc[n+](cc1)COC[n+]2ccc(\C=N\O)cc2
SMILES	CACTVS	3.341	ON=Cc1cc[n+](COC[n+]2ccc(cc2)C=NO)cc1
SMILES	OpenEye OEToolkits	1.5.0	c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO
Canonical SMILES	CACTVS	3.341	O\N=C\c1cc[n+](COC[n+]2ccc(cc2)\C=N\O)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c[n+](ccc1\C=N\O)COC[n+]2ccc(cc2)\C=N\O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	HIGRLDNHDGYWQJ-UHFFFAOYSA-P

Drug Info: DrugBank

DrugBank ID	DB13750
Name	Obidoxime
Groups	experimental
Synonyms	Obidoxime
Categories	Amines Antidotes Cholinergic Agents Cholinesterase Reactivators Enzyme Reactivators Hydroxylamines Neurotransmitter Agents Oximes Pyridines Pyridinium Compounds
ATC-Code	V03AB13
CAS number	7683-36-5

Related Resource References

Resource Name	Reference
PubChem	5485192, 135705158, 135440423, 8251, 135412781
ChEMBL	CHEMBL451635
CCDC/CSD	BERTUN

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