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3-[(2s)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (0ZG) Summary

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  • 3-[(2s)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (0ZG) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.3964
ΔGstrain (kcal/mol) -0.173
 
M06 level
ΔGdist (kcal/mol) 0.5480
ΔGstrain (kcal/mol) 0.1952
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.9181 0.7875 1.2943 2.7501
10 2.7672 0.5296 0.9323 2.9407
2 3.3432 0.8135 0.6090 1.4149
3 2.6621 1.0139 1.9328 2.8200
4 3.2735 0.7421 0.9444 2.0156
5 1.8382 0.8576 3.5321 2.0155
6 2.1291 1.1624 5.6958 5.2469
7 1.6719 0.9044 0 0
8 2.7947 0.4434 4.5989 6.8464
9 3.4948 0.39 0.2154 0.2725
3D View
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Bioactive Conformational Ensemble Energies
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