Package name: (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol

Package ID: 579
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:20
Modified at 2016-09-03 23:05:20

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 23:05:20 | Modified at 2016-09-03 23:05:20 | [download zip]
Type Description Hash (SHA1)
Topology 3MG.itp 4dad08d8be3d600dd3bf30e4f2515132e8542c52
Structure 3MG.pdb a2f2a0d97fe308aa2963b4cf21d1ce8b6b823860

Compound details
Ligand code 3MG
Molecule identifier 5B30E2A90E3FA227
Displayed name (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
Canonical IUPAC name (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxy-oxane-2,3,5-triol
Formula C7H14O6
Molecular weight 194.18
Charge 0
Number of atoms 27
SMILES [C@@H]1(O)O[C@H](CO)[C@@H](O)[C@@H]([C@H]1O)OC
PubChem CID 11869260
CAS RN 13224-94-7
Other names (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol • (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxy-tetrahydropyran-2,3,5-triol • (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxytetrahydropyran-2,3,5-triol • (2R,3R,4S,5R,6R)-4-methoxy-6-methylol-tetrahydropyran-2,3,5-triol • (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-methoxy-oxane-2,3,5-triol • ZINC03861773

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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