Submission Details
Molecule(s):
COc1ccc(C#N)cc1C(=O)N[C@H](C=O)C1CC1
Design Rationale:
-13+/-1.3 kcal in 7d1m.pdb, cyano seems to be better than propargyl.
Other Notes:
Methoxy oxygen interaction with amide hydrogen forms pseudo ring. Eliminating heterocycle has little effect and simplifies the structure.