Package name: (2R,3S,4R,5S,6S)-2-methoxy-6-methyloxane-3,4,5-triol

Package ID: 1895
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:18
Modified at 2016-09-03 23:08:18

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 23:08:18 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MFA.itp ed3f74f41ff03b98bd8055b0961a35adeaf8b290
Structure MFA.pdb 0cabba5ada57bd300974abaf2425dd30ab0f8323

Compound details
Ligand code MFA
Molecule identifier EF57BAB7CFB9066C
Displayed name (2R,3S,4R,5S,6S)-2-methoxy-6-methyloxane-3,4,5-triol
Canonical IUPAC name (2R,3S,4R,5S,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol
Formula C7H14O5
Molecular weight 178.18
Charge 0
Number of atoms 26
SMILES O([C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C
PubChem CID 446578
CAS RN 65310-00-1
Other names (2R,3S,4R,5S,6S)-2-methoxy-6-methyloxane-3,4,5-triol • (2R,3S,4R,5S,6S)-2-methoxy-6-methyl-tetrahydropyran-3,4,5-triol • (2R,3S,4R,5S,6S)-2-methoxy-6-methyltetrahydropyran-3,4,5-triol • (2R,3S,4R,5S,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol • 65310-00-1 • ZINC02509839 • MFU • ALPHA-L-1-METHYL-FUCOSE • ALPHA-L-METHYL-FUCOSE

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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