Package name: (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Package ID: 1466
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:19
Modified at 2016-09-03 23:07:19

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 23:07:19 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GLA.itp d25eb302c5fd5b3d46942578bfc0a5692b1c9d7a
Structure GLA.pdb 87e60713d9f2b84ea86e48a995a0a8ad47683140

Compound details
Ligand code GLA
Molecule identifier 988617FDC5F5B361
Displayed name (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Canonical IUPAC name (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Formula C6H12O6
Molecular weight 180.16
Charge 0
Number of atoms 24
SMILES O1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
PubChem CID 439357
CAS RN —
Other names (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol • (2S,3R,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol • (2S,3R,4S,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol • 26566-61-0 • 3646-73-9 • C01582 • D04291 • Galactose (NF) • ALPHA D-GALACTOSE • GLA • a-D-galactopyranose • C00984 • CHEBI:28061 • ZINC00901155 • InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s

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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