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

Package ID: 1850
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:12
Modified at 2016-09-03 23:08:12

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 23:08:12 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MA2.itp 46f3976b85a9eb6d4862cc2a768a2683f9dd23b7
Structure MA2.pdb 62f85cf91821be39c72bdbf05ef63ba52bb46f6e

Compound details
Ligand code MA2
Molecule identifier 4632DC640211E767
Displayed name (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methylsulfanyloxane-2,3,4-triol
Canonical IUPAC name (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methylsulfanyl-oxane-2,3,4-triol
Formula C7H14O5S
Molecular weight 210.24
Charge 0
Number of atoms 27
SMILES S([C@@H]1[C@H](O[C@H](O)[C@H](O)[C@H]1O)CO)C
PubChem CID 5288724
CAS RN —
Other names (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methylsulfanyloxane-2,3,4-triol • (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methylsulfanyl-tetrahydropyran-2,3,4-triol • (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-(methylthio)tetrahydropyran-2,3,4-triol • (2S,3R,4R,5S,6R)-6-methylol-5-(methylthio)tetrahydropyran-2,3,4-triol • (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methylsulfanyl-oxane-2,3,4-triol • MA2 • 4-METHYLTHIO-ALPHA-D-MANNOSE

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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