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

Package ID: 1896
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 MFB.itp 4ddcd6886a3153d7302b30bb532aacb950260a0b
Structure MFB.pdb 87392720623a9bee781319f839a5cc5dddc2c89c

Compound details
Ligand code MFB
Molecule identifier 6E8B9CB8E28243BB
Displayed name (2S,3S,4R,5S,6S)-2-methoxy-6-methyloxane-3,4,5-triol
Canonical IUPAC name (2S,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 7167925
CAS RN 24332-98-7
Other names (2S,3S,4R,5S,6S)-2-methoxy-6-methyloxane-3,4,5-triol • (2S,3S,4R,5S,6S)-2-methoxy-6-methyl-tetrahydropyran-3,4,5-triol • (2S,3S,4R,5S,6S)-2-methoxy-6-methyltetrahydropyran-3,4,5-triol • (2S,3S,4R,5S,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol • ZINC04283898

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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