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Predicted binding modes of 4b, 4t, and 4u, demonstrating the possible effects of methyl installation on the 2- or 3-position of the B ring. (A) Overlay of the predicted binding poses for 4b (yellow) and 4u (magenta). (B) Overlay of the predicted binding poses for 4b (yellow) and 4t (cyan). PDBID: 2P54. The pdb file of the docking model is included in the Supporting Information.
