| from ClickReaction.BaseReaction import BaseReaction, Reactant, Reactants |
|
|
|
|
| class AmideCoupling(BaseReaction): |
| """ |
| Amide coupling reaction to form amides. |
| |
| Does not work with anilines. |
| |
| amine + carboxylic acid -> Amide |
| """ |
|
|
| reactant_names = ["amine", "acid"] |
|
|
| def __init__(self, amine: Reactant, acid: Reactant): |
| self.set_reactants({ |
| "amine": amine, |
| "acid": acid, |
| }) |
|
|
| def __runReaction__(self, reactants: Reactants): |
| return self._rdReaction.RunReactants((reactants["amine"], reactants["acid"])) |
|
|
|
|
| smarts = """ |
| [ |
| $([NX3H3]), |
| $([NX4H4]), |
| $([NX3H2]-[CX4]), |
| $([NX4H3]-[CX4]), |
| $([NX3H1](-[CX4])(-[CX4])), |
| $([NX4H2](-[CX4])(-[CX4])) |
| :1] |
| |
| . |
| |
| [C:2] |
| (=[OX1:3]) |
| -[ |
| $([OX2]-N1C(=O)CCC1(=O)), |
| $([OX2]-c1c(-F)c(-F)c(-F)c(-F)c1(-F)), |
| $([OX2]-c1ccc(-N(~O)(~O))cc1), |
| $([OX2H1]), |
| $([O-X1]) |
| ] |
| |
| >> |
| |
| [*+0:1]-[*:2](=[*:3]) |
| """ |
|
|
| AmideCoupling.set_reaction_smarts(smarts) |
|
|
