Thieno[3,2-b]pyridine-2-sulfonic acid [1-(1-amino-isoquinolin-7-ylmethyl)-2-oxo-pyrroldin-3-yl]-amide (815) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.095
Number of clusters	35
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.4234
ΔG_strain (kcal/mol)	1.6383

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2656	0	2.6623
	2	1899	0.1986	2.969
	3	1786	0.2350	1.7977
	4	1335	0.4073	2.3637
	5	1003	0.5766	2.2024
	6	625	0.8567	2.7616
	7	220	1.4751	1.6599
	8	167	1.6383	1.1849

3D View

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