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

Package ID: 799
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:50
Modified at 2016-09-03 23:05:50

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 23:05:50 | Modified at 2016-09-03 23:05:50 | [download zip]
Type Description Hash (SHA1)
Topology AMG.itp a76c2831787dcf4a02c193b8e93d2efeaf8fbd62
Structure AMG.pdb d867a84fbcc0b40c161576d687b8c2585fc4df90

Compound details
Ligand code AMG
Molecule identifier E35DCE420D788B43
Displayed name (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Canonical IUPAC name (2R,3R,4S,5R,6S)-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 76935
CAS RN 34004-14-3
Other names (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol • (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4,5-triol • (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxytetrahydropyran-3,4,5-triol • (2S,3R,4S,5R,6R)-2-methoxy-6-methylol-tetrahydropyran-3,4,5-triol • (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol • 34004-14-3 • ALPHA-METHYL-D-GALACTOSIDE • AMG • ZINC04262102 • M1379_SIGMA • EINECS 222-251-7 • Methyl alpha-D-galactopyranoside • 66916_FLUKA • Methyl alpha-D-galactoside

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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