Package name: (2r,3r,4r,5s)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol

Package ID: 409
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:58
Modified at 2016-09-03 23:04:58

Abstract

The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:04:58 | Modified at 2016-09-03 23:04:58 | [download zip]
Type Description Hash (SHA1)
Topology 078-neutral.itp 192c0e6b284c334819e6bdc427a4ee1f5cac8562
Structure 078-neutral.pdb 22235289ba2f63f6aa97ce64c76d98af8438d370

Compound details

Ligand code 078
Molecule identifier 2E3DEE5B90A3A146
Displayed name (2r,3r,4r,5s)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol
Canonical IUPAC name
Formula C18H24N2O2
Molecular weight 300.40
Charge 0
Number of atoms 46
SMILES N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](N)[C@H](O)CC2=CC=CC=C2)O
PubChem CID
CAS RN
Other names

License

Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)