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(2s,4s)-4-hydroxy-2-(1-methylethyl)-4-[(4r,13s)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-n-(2-methylpropyl)butanamide (3OX) Summary

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  • (2s,4s)-4-hydroxy-2-(1-methylethyl)-4-[(4r,13s)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-n-(2-methylpropyl)butanamide (3OX) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.4034
ΔGstrain (kcal/mol) 1.9903
 
M06 level
ΔGdist (kcal/mol) 0.7056
ΔGstrain (kcal/mol) -0.040
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.5592 0.5327 0 0.2288
10 2.4272 0.5117 1.3515 0.0577
2 1.3202 0.4257 4.1073 3.5471
3 2.6858 0.9742 2.9213 2.9811
4 2.3817 0.6065 2.1779 2.3377
5 1.8925 0.5337 1.5121 1.6957
6 1.8149 0.9963 0.4469 0
7 2.5762 0.6811 1.1661 0.1959
8 1.8737 0.7065 1.0058 1.1991
9 2.4487 0.7522 3.4252 3.2232
3D View
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Bioactive Conformational Ensemble Energies
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