Your session will expire in 60 seconds

N-[(4s,8e,11s)-4-[(1r)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-n-methylmethanesulfonamide (0LG) Summary

  • Home
  • N-[(4s,8e,11s)-4-[(1r)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-n-methylmethanesulfonamide (0LG) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 3.6895
ΔGstrain (kcal/mol) 3.6828
 
M06 level
ΔGdist (kcal/mol) 2.6122
ΔGstrain (kcal/mol) 2.6079
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 1.5141 0.6832 4.2917 4.9467
10 2.0179 1.131 5.1615 4.5386
2 2.4761 1.3885 11.152 10.678
3 1.347 1.0225 0 0
4 3.3004 0.8786 3.2088 3.3414
5 2.0009 0.6583 4.1959 3.9604
6 2.6636 0.8315 3.1189 3.7633
7 2.972 0.9682 6.7080 7.3886
8 3.6909 0.502 8.8168 7.8606
9 2.8873 1.0108 6.5938 7.4494
3D View
Actions
Download Conformations
Bioactive Conformational Ensemble Energies
This website uses cookies to ensure you get the best experience on our website. Our Cookie Policy
Understand
2025 © Molecular Modeling and Bioinformatics Group