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

Package ID: 872
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:00
Modified at 2016-09-03 23:06:00

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 23:06:00 | Modified at 2016-09-03 23:06:00 | [download zip]
Type Description Hash (SHA1)
Topology B8D.itp 3a3080776f11ec31ee60db9d5b6cbf844a205523
Structure B8D.pdb 1503d7a0541e209e33dabfe9769a6b6d2562033a

Compound details
Ligand code B8D
Molecule identifier B2D396EEFA9723ED
Displayed name (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxyoxane-2,3,4-triol
Canonical IUPAC name (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-oxane-2,3,4-triol
Formula C7H14O6
Molecular weight 194.18
Charge 0
Number of atoms 27
SMILES [C@H]1(O)O[C@H](CO)[C@H]([C@H](O)[C@H]1O)OC
PubChem CID 21596276
CAS RN —
Other names (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxyoxane-2,3,4-triol • (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2,3,4-triol • (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxytetrahydropyran-2,3,4-triol • (2S,3R,4R,5S,6R)-5-methoxy-6-methylol-tetrahydropyran-2,3,4-triol • (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-oxane-2,3,4-triol

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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