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note
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Compounds, in all the possible conformations, were built using Spartan (V 1.01, Wavefunction) and geometry optimized using AM1.
-
-
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62
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33744473837
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note
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13C]NMR. The elemental analysis of the final compounds are within 0.4% of the theoretical values.
-
-
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63
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33744462131
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Schrödinger Induced Fit Protocol using Glide 3.5 and Prime 1.2. (http://www.schroedinger.com) Default input parameters were used for the induced-fit computations, i.e. 0.5 scaling factor for the vdW radii of both ligand and receptor; refinement of residues within 5 Å from the ligand poses, 20 poses of the docked complex.
-
Schrödinger Induced Fit Protocol Using Glide 3.5 and Prime 1.2.
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note
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Work is in progress to include the water molecules in the docking studies.
-
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67
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33744500275
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note
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Compound 6 has been studied only as racemate; the (S) isomer has been used for docking studies. The protonation on the pyrrolidine nitrogen introduces a second stereogenic centre; both SR and SS isomers have been docked into the receptor, but only the SR isomer is shown in this work.
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