2-[2-hydroxy-3-(3-hydroxy-2-methyl-benzoylamino)-4-phenyl sulfanyl-butyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide (1UN) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.14
Number of clusters	30
Number of clusters representing 95%	10

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.0194
ΔG_strain (kcal/mol)	0

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1788	0	1.7973
	2	1416	0.1381	2.3783
	3	1404	0.1431	4.1468
	4	916	0.3960	3.3709
	5	908	0.4012	2.4492
	6	774	0.4958	3.0623
	7	754	0.5113	4.2447
	8	722	0.5370	3.0308
	9	517	0.7347	2.7745
	10	320	1.0188	4.4497

3D View

Download Conformations