Package name: (2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol

Package ID: 540
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:15
Modified at 2016-09-03 23:05:15

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 23:05:15 | Modified at 2016-09-03 23:05:15 | [download zip]
Type Description Hash (SHA1)
Topology 289.itp 183e443120ee19c88ea109fb8053838b44e712d3
Structure 289.pdb 871c3e4bcedeafa93934e9f8f3c9e6512fe333b2

Compound details
Ligand code 289
Molecule identifier 4E2FC31002892E58
Displayed name (2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
Canonical IUPAC name (2S,3S,4S,5S,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol
Formula C7H14O7
Molecular weight 210.18
Charge 0
Number of atoms 28
SMILES O1[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]([C@H]1O)O
PubChem CID 21120523
CAS RN —
Other names (2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol • (2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]tetrahydropyran-2,3,4,5-tetrol

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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