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

Package ID: 1899
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:19
Modified at 2016-09-03 23:08:19

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 23:08:19 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MGL.itp 0abc0482dc96c0dce22def2f8048350d8b702e64
Structure MGL.pdb 46f7b134469f438ef2f1657a57f93d31ccfa4dda

Compound details
Ligand code MGL
Molecule identifier AACDDDB06DCE5270
Displayed name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Canonical IUPAC name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol
Formula C7H14O6
Molecular weight 194.18
Charge 0
Number of atoms 27
SMILES O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C
PubChem CID 445238
CAS RN —
Other names (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol • (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4,5-triol • (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxytetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-methoxy-6-methylol-tetrahydropyran-3,4,5-triol • (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol • 7000-27-3 • beta-Methyl-D-glucoside • MGL • O1-METHYL-GLUCOSE • Methyl-beta-D-glucopyranoside • ZINC04262103 • 66950_FLUKA • M0779_SIGMA

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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