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Amino{[(4s)-5-[(2r,4r)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium (MIT) Summary

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  • Amino{[(4s)-5-[(2r,4r)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium (MIT) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.7930
ΔGstrain (kcal/mol) 2.5299
 
M06 level
ΔGdist (kcal/mol) -0.620
ΔGstrain (kcal/mol) -0.895
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 3.5206 0.5754 9.2987 5.6499
10 3.9788 0.9008 11.239 5.3394
2 3.2707 0.8773 5.8083 6.0475
3 2.068 1.1726 0.3487 0.3456
4 3.2891 0.6805 0 0
5 3.8252 0.6322 3.5324 2.1496
6 3.6578 1.229 3.7086 4.5884
7 2.7358 0.4801 8.4434 3.3556
8 2.2854 0.862 10.334 7.9309
9 3.1757 0.8809 8.8058 6.6434
3D View
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Bioactive Conformational Ensemble Energies
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