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(4r)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide (BZU) Summary

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  • (4r)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide (BZU) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 1.9522
ΔGstrain (kcal/mol) 1.3190
 
M06 level
ΔGdist (kcal/mol) 1.4055
ΔGstrain (kcal/mol) 0.8867
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.7025 1.2131 1.4767 1.5113
2 2.4207 1.2514 1.7131 1.8766
3 2.8438 1.0546 0.2400 0
4 1.2654 1.4958 4.4327 5.0805
5 2.5692 1.2455 1.0781 1.3994
6 2.9705 1.0464 0 0.0065
7 1.6131 0.9354 0.0330 0.9597
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Bioactive Conformational Ensemble Energies
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