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Reactivator Report for: Ortho-7

General
Type Oxime, Bispyridinium
Chemical_Nomenclature oxo-[(Z)-[1-[7-[(2E)-2-(oxoazaniumylmethylidene)pyridin-1-yl]heptyl]pyridin-2-ylidene]methyl]azanium
Canonical SMILES C1=CC(=C[NH+]=O)N(C=C1)CCCCCCCN2C=CC=CC2=C[NH+]=O
InChI InChI=1S/C19H24N4O2/c24-20-16-18-10-4-8-14-22(18)12-6-2-1-3-7-13-23-15-9-5-11-19(23)17-21-25/h4-5,8-11,14-17H,1-3,6-7,12-13H2/p+2/b18-16-,19-17+
InChIKey NJSMUQMHXZRXQC-JQNBNMKOSA-P
Other name(s) 1,7-heptylene-bis-N,N'-2-pyridiniumaldoxime
________________________________________________________________________________________________
MW|342.44
Formula|C19H26N4O2-2+
CAS_number|
PubChem|11966322
UniChem|NJSMUQMHXZRXQC-JQNBNMKOSA-P
IUPHAR|
Wikipedia|

Target
Stucture | 4 structures (e.g. : 5BWC, 2WU4, 2JF0... more)

References:
Search PubMed for references concerning: Ortho-7

3 more
    Title: Unbinding free energy of acetylcholinesterase bound oxime drugs along the gorge pathway from metadynamics-umbrella sampling investigation
    Pathak AK, Bandyopadhyay T
    Ref: Proteins, 82:1799, 2014 : PubMed

            

    Title: Energetics of Ortho-7 (oxime drug) translocation through the active-site gorge of tabun conjugated acetylcholinesterase
    Sinha V, Ganguly B, Bandyopadhyay T
    Ref: PLoS ONE, 7:e40188, 2012 : PubMed

            

    Title: Cholinesterase reactivation in vivo with a novel bis-oxime optimized by computer-aided design
    Hammond PI, Kern C, Hong F, Kollmeyer TM, Pang YP, Brimijoin S
    Ref: Journal of Pharmacology & Experimental Therapeutics, 307:190, 2003 : PubMed

            


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