Fig. 9.
Binding mode of 16d (A–C) and 17d (D–F) with SARS-CoV-2 3CLpro. A/D) Fo-Fc omit map (green mesh) contoured at 3σ. B/E) Hydrogen bond interactions are indicated by dashed lines. Surface representations (C/F) showing the orientation of the aryl rings of the inhibitor in the S4 subsite of SARS-CoV-2 3CLpro. Neighboring residues are colored yellow (nonpolar), cyan (polar), and white (weakly polar). PDB IDs: 16d (8E69), 17d (8E6A).