| from ClickReaction.BaseReaction import BaseReaction, Reactant, Reactants |
|
|
|
|
| class CuAAC(BaseReaction): |
| """ |
| Copper-catalyzed alkyne azide cycloaddition to give the 1,4 regioisomer. |
| |
| alkyne + azide -> 1,4-triazole |
| """ |
|
|
| reactant_names = ["alkyne", "azide"] |
|
|
| def __init__(self, alkyne: Reactant, azide: Reactant): |
| self.set_reactants({ |
| "alkyne": alkyne, |
| "azide": azide, |
| }) |
|
|
| def __runReaction__(self, reactants: Reactants): |
| return self._rdReaction.RunReactants((reactants["alkyne"], reactants["azide"])) |
|
|
|
|
| smarts = """ |
| [C:1]#[$([CH1]),$(C-[I]):2] |
| |
| . |
| |
| [$([#6]-N=[N+]=[-N]),$([#6]-[N-]-[N+]#N):3]-N~N~N |
| |
| >> |
| |
| [*:3]n1[c:2][c:1]nn1 |
| """ |
|
|
| CuAAC.set_reaction_smarts(smarts) |
