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In the present work, the fast amide bond cleavage of [3‐((1R,5S,7s)‐3‐azabicyclo[3.3.1]nonane‐7‐carbonyl)‐3‐azabicyclo[3.3.1]nonane‐7‐carboxylic acid (bi‐ATDO)], through an intramolecular nucleophilic attack of an amine group is evaluated. First, six possible peptide bond cleavage mechanisms, two of them including a water molecule, are described at the ωB97XD/6–311 + G(d,p)//MP2/6–311 + G(d,p) level...
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