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4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)-pyrrolidin-1-ylmethyl]-benzamidine (PR1) Summary

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  • 4-hydroxy-3-[2-oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)-pyrrolidin-1-ylmethyl]-benzamidine (PR1) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 6.3678
ΔGstrain (kcal/mol) 6.3232
 
M06 level
ΔGdist (kcal/mol) 2.1201
ΔGstrain (kcal/mol) 1.8782
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.7997 0.7664 4.2276 1.1263
2 2.6142 0.6178 0 0
3 2.7317 0.6289 4.8744 2.0997
4 2.1163 0.4141 1.8177 1.5598
5 2.024 0.5861 3.3751 2.1130
6 1.4867 1.2428 5.9956 4.2190
7 2.1507 1.5076 2.1519 0.9054
8 2.4101 0.7101 7.0350 4.3156
9 2.2409 0.6373 4.1116 2.8452
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Bioactive Conformational Ensemble Energies
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