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

Package ID: 1381
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:08
Modified at 2016-09-03 23:07:08

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 23:07:08 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology FCA.itp 3aa3f6511b8172c42bb79c87282ef638c093db5d
Structure FCA.pdb 0c11eded1c0c182f120ede2d8c86ea92ec3148fc

Compound details
Ligand code FCA
Molecule identifier 8C779E7709D3B23B
Displayed name (2S,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol
Canonical IUPAC name (2S,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol
Formula C6H12O5
Molecular weight 164.16
Charge 0
Number of atoms 23
SMILES O1[C@@H]([C@H](O)[C@H](O)[C@H]([C@H]1O)O)C
PubChem CID 444200
CAS RN —
Other names (2S,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol • (2S,3R,4S,5R,6R)-6-methyltetrahydropyran-2,3,4,5-tetrol • FCA • alpha-D-fucosides • CHEBI:27525 • ZINC01532815 • alpha-D-Fucoside • ALPHA-D-FUCOSE

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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