Package name: (2S,3R,4S,6R)-2-cyclotridecyloxy-4-(dimethylamino)-6-methyl-oxan-3-ol

Package ID: 417
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:59
Modified at 2016-09-03 23:04:59

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 23:04:59 | Modified at 2016-09-03 23:04:59 | [download zip]
Type Description Hash (SHA1)
Topology 1D4-ion-1.itp 24e463190f68231f564ef7a6795ad5feb7d935d7
Structure 1D4-ion-1.pdb 2b3716dcd9e7b78622fa7b1a85f8893cbe15d5b4

Compound details

Ligand code 1D4
Molecule identifier 2E39ED8BA5B351D3
Displayed name (2S,3R,4S,6R)-2-cyclotridecyloxy-4-(dimethylamino)-6-methyl-oxan-3-ol
Canonical IUPAC name (2S,3R,4S,6R)-2-cyclotridecyloxy-4-(dimethylamino)-6-methyl-oxan-3-ol
Formula C21H42NO3
Molecular weight 356.57
Charge 1
Number of atoms 67
SMILES [NH+](C)([C@H]2C[C@H](O[C@@H](OC1CCCCCCCCCCCC1)[C@@H]2O)C)C
PubChem CID 44241489
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)