Package name: (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3-methyloxolane-2,4-diol

Package ID: 1174
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:39
Modified at 2016-09-03 23:06:39

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 23:06:39 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DFR.itp 550233c063c70b59c817f0b4ea9a2128398cd748
Structure DFR.pdb edfdd808f605c65fcf924022f6a396f99867157e

Compound details
Ligand code DFR
Molecule identifier 40C8A57A66ADF39E
Displayed name (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3-methyloxolane-2,4-diol
Canonical IUPAC name (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3-methyl-oxolane-2,4-diol
Formula C7H14O5
Molecular weight 178.18
Charge 0
Number of atoms 26
SMILES O1[C@](O)(CO)[C@H]([C@H](O)[C@H]1CO)C
PubChem CID 5288047
CAS RN —
Other names (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3-methyloxolane-2,4-diol • (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3-methyl-tetrahydrofuran-2,4-diol • (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3-methyltetrahydrofuran-2,4-diol • (2S,3S,4S,5R)-3-methyl-2,5-dimethylol-tetrahydrofuran-2,4-diol • (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3-methyl-oxolane-2,4-diol • 3-DEOXY-3-METHYL-D-FRUCTOSE • DFR

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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