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


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

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Version 1 created at 2016-09-03

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

Computed validation values

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
PubChem CID 44241489
Other names


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (