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

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.125
Number of clusters	31
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.2123
ΔG_strain (kcal/mol)	0.1252

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1595	0	3.3371
	2	1418	0.0696	3.2777
	3	1291	0.1252	2.3464
	4	1201	0.1680	3.3084
	5	1176	0.1804	3.9434
	6	1032	0.2578	3.4779
	7	653	0.5288	2.703
	8	434	0.7707	2.5176
	9	428	0.7790	3.3294
	10	377	0.8541	3.8533

3D View

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