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2-[2-hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl sulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide (1UN) Summary

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  • 2-[2-hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl sulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide (1UN) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 4.8105
ΔGstrain (kcal/mol) 4.5645
 
M06 level
ΔGdist (kcal/mol) 2.1067
ΔGstrain (kcal/mol) 1.6194
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.2174 0.8329 2.6275 1.5237
10 4.616 0.9169 2.2452 0.6649
2 2.5626 0.8394 1.9123 3.5598
3 3.9754 0.8615 0.7732 0.8032
4 3.2997 0.9282 1.9594 0
5 2.18 0.9218 0 2.2704
6 3.3222 0.7631 2.4120 0.3763
7 4.1066 0.7694 1.6612 3.5027
8 3.056 0.742 2.5459 2.7446
9 2.2139 1.274 1.8719 1.7540
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Bioactive Conformational Ensemble Energies
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