[4r--(1alpha,5alpha,7beta)]-3-[(cycloprophylmethyl)hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepin]methyl-2-thiazolylbenzamide (846) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.105
Number of clusters	37
Number of clusters representing 95%	6

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.1621
ΔG_strain (kcal/mol)	0.2582

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	2173	0	3.0679
2	2153	0.0054	3.0305
3	1900	0.0795	3.0039
4	1682	0.1516	1.63
5	1405	0.2582	0.6117
6	385	1.0248	1.7668

3D View