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

Package ID: 2265
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:10
Modified at 2016-09-03 23:09:10

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 23:09:10 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology PSV.itp 99c44fc51bbcd6d3581245e52b8f12d4ab660240
Structure PSV.pdb 29cadd556645be0e546d6882bae25974efc4967f

Compound details
Ligand code PSV
Molecule identifier 9AF4B3D6A5A6DF2D
Displayed name (2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
Canonical IUPAC name (2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
Formula C6H12O6
Molecular weight 180.16
Charge 0
Number of atoms 24
SMILES O1[C@@](O)(CO)[C@H](O)[C@H](O)[C@H]1CO
PubChem CID 21581131
CAS RN —
Other names (2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol • (2S,3R,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol • (2S,3R,4S,5R)-2,5-dimethyloltetrahydrofuran-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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