Package name: (2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol

Package ID: 1506
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:24
Modified at 2016-09-03 23:07:24

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 23:07:24 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GZL.itp 6f467ce45fa4d35488d9835a6b91e54f53a4cd82
Structure GZL.pdb 36e998eb6121c5cc2333627f2b3b472ee2f9e963

Compound details
Ligand code GZL
Molecule identifier F4155416CEDF365F
Displayed name (2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
Canonical IUPAC name (2R,3R,4R,5S)-5-[(1R)-1,2-bis(oxidanyl)ethyl]oxolane-2,3,4-triol
Formula C6H12O6
Molecular weight 180.16
Charge 0
Number of atoms 24
SMILES O1[C@@H]([C@H](O)CO)[C@H](O)[C@H]([C@@H]1O)O
PubChem CID 11019448
CAS RN —
Other names (2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-triol • (2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]tetrahydrofuran-2,3,4-triol

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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