Package name: (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol

Package ID: 2619
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:05
Modified at 2016-09-03 23:10:05

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 23:10:05 | Modified at 2016-09-03 23:10:05 | [download zip]
Type Description Hash (SHA1)
Topology XYS.itp c9dc57b4a4fde69441feef79ce5d0518c49bd14c
Structure XYS.pdb 21bc74fc04cc6ad7b1385b0cc29e79f8e450afdc

Compound details
Ligand code XYS
Molecule identifier F070019554A3E9FE
Displayed name (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol
Canonical IUPAC name (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol
Formula C5H10O5
Molecular weight 150.13
Charge 0
Number of atoms 20
SMILES O1C[C@@H](O)[C@H](O)[C@H]([C@H]1O)O
PubChem CID 6027
CAS RN 133-56-2
Other names (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol • (2S,3R,4S,5R)-tetrahydropyran-2,3,4,5-tetrol • 6763-34-4 • 141492-19-5 • 133-56-2 • 25990-60-7 • Xylose [USAN] • Xylose, D- • Xylose, pure • XYLOPYRANOSE • CHEBI:28518 • alpha-D-xylopyranose • C02205 • ZINC01529214 • C01394 • EINECS 247-395-8 • XYS • D-(+)-Xylose • D-Xylose (9CI) • Xylomed • Xylose, D- (8CI) • tetrahydropyran-2,3,4,5-tetraol • (+)-Xylose • (D)-XYLOSE • 2,3,4,5-Tetrahydroxypentanal • 4-01-00-04223 (Beilstein Handbook Reference) • AI3-19010 • BRN 1562108 • CCRIS 1899 • EINECS 200-400-7 • FEMA No. 3606 • HSDB 3273 • NSC 122762 • Xylo-Pfan • Xylose (VAN)

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

Actions
Documentation
Support

"I Used To Care, But Things Have Changed" (Bob Dylan)