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

Package ID: 978
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:13
Modified at 2016-09-03 23:06:13

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 23:06:13 | Modified at 2016-09-03 23:06:13 | [download zip]
Type Description Hash (SHA1)
Topology BXX.itp 7773a2f22424b56a1f5bdeb0ee73c06e298570ba
Structure BXX.pdb 01dde823a10f9387499ef96b384d81b81346d8aa

Compound details
Ligand code BXX
Molecule identifier 59650062F0FA4BB4
Displayed name (2R,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
Canonical IUPAC name (2R,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
Formula C5H10O5
Molecular weight 150.13
Charge 0
Number of atoms 20
SMILES O1[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO
PubChem CID 6992018
CAS RN 25545-03-3
Other names (2R,3S,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol • (2R,3S,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol • (2R,3S,4S,5R)-5-methyloltetrahydrofuran-2,3,4-triol • ZINC01530353

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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