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

Package ID: 1583
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:35
Modified at 2016-09-03 23:07:35

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 23:07:35 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology HSU.itp 9829f5a39fc5d2c87a555530de9233b9eeaee8fc
Structure HSU.pdb 0401ff1a8f26ee534603138b7d259c7d5949ed94

Compound details
Ligand code BDR
Molecule identifier 1A78D69AAA21D81E
Displayed name (2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
Canonical IUPAC name (2R,3R,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 447347
CAS RN 50-69-1
Other names (2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol • (2R,3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol • (2R,3R,4S,5R)-5-methyloltetrahydrofuran-2,3,4-triol • InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4+,5-/m1/s • BDR • ZINC03860713 • BETA-D-RIBOFURANOSYL • CHEBI:47002 • beta-D-Rib • beta-D-ribose • alpha-D-Ribofuranose • RIB

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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