Package name: (2S,3R,4R,5R)-5-methyl-4-methylaminooxane-2,3,5-triol

Package ID: 1457
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:18
Modified at 2016-09-03 23:07:18

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 23:07:18 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GE3-neutral.itp 82190ce28dc3623da300c141dfebbed878d665b8
Structure GE3-neutral.pdb 0c3dd8b1d2a8d9a27e163e07a112cf9ececc0da3

Compound details
Ligand code GE3
Molecule identifier 3CA8F8CEB9AA3F1F
Displayed name (2S,3R,4R,5R)-5-methyl-4-methylaminooxane-2,3,5-triol
Canonical IUPAC name (2S,3R,4R,5R)-5-methyl-4-(methylamino)oxane-2,3,5-triol
Formula C7H15NO4
Molecular weight 177.20
Charge 0
Number of atoms 27
SMILES CN[C@@H]1[C@H]([C@H](OC[C@@]1(O)C)O)O
PubChem CID 444690
CAS RN —
Other names (2S,3R,4R,5R)-5-methyl-4-methylaminooxane-2,3,5-triol • (2S,3R,4R,5R)-5-methyl-4-methylamino-tetrahydropyran-2,3,5-triol • (2S,3R,4R,5R)-5-methyl-4-methylaminotetrahydropyran-2,3,5-triol • (2S,3R,4R,5R)-5-methyl-4-methylamino-oxane-2,3,5-triol • CHEBI:42754 • beta-garosamine • GE3 • 5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL • 3-deoxy-4-C-methyl-3-methylamino-beta-L-arabinopyranose

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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