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

Package ID: 781
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:48
Modified at 2016-09-03 23:05:48

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 23:05:48 | Modified at 2016-09-03 23:05:48 | [download zip]
Type Description Hash (SHA1)
Topology AHR.itp 9007b0b8f97499ce727f6f57e5425e5e3626788e
Structure AHR.pdb 8012b09ca94552ab35d0b21fd4edc4c013641efc

Compound details
Ligand code AHR
Molecule identifier 392D4F98EA1EBE19
Displayed name (2R,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
Canonical IUPAC name (2R,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
Formula C5H10O5
Molecular weight 150.13
Charge 0
Number of atoms 20
SMILES O1[C@@H](CO)[C@H](O)[C@H]([C@@H]1O)O
PubChem CID 445935
CAS RN —
Other names (2R,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol • (2R,3R,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol • (2R,3R,4R,5S)-5-methyloltetrahydrofuran-2,3,4-triol • AHR • ALPHA-L-ARABINOFURANOSE • CHEBI:28772

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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