neha

I am not an organic chemist but wanted to help with chemistry on this compound design that I submitted 2 days ago. As there might be some chemistry challenges here, I did a quick search on SciFinder and pulled out 3-4 relevant reactions (reports attached here). Please ignore, if these add noise to the process. Needless to say, I’d be happy to suggest minor modifications that are synthetically more viable, while maintaining other properties.
Rxn1.pdf (52.5 KB) Rxn2.pdf (17.9 KB) Rxn3.pdf (22.8 KB) Rxn4.pdf (20.7 KB)

neha

As I realize the Download PDB link is broken, I’m putting up my submission pdb here for anyone to see. Please note that this structure is slightly different from the original structure as it is a snapshot at the end of a 0.2 micro-second Gaussian-accelerated MD of the complex (explicit solvent). Also note that the faraway waters are removed from this pdb. @mc-robinson Mpro-RLC001_modeled.pdb (380.5 KB)