Package name: [(2S,3S,4S,6R)-4,6-dihydroxy-2,4-dimethyloxan-3-yl] acetate

Package ID: 1332
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:01
Modified at 2016-09-03 23:07:01

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 23:07:01 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology ERI.itp 02d3f564a0e63d7529f5ca01776bd070116d10e8
Structure ERI.pdb e820b23e4e00938154f265b4e8e3e7981c72f203

Compound details
Ligand code ERI
Molecule identifier 8305D79EA8D42563
Displayed name [(2S,3S,4S,6R)-4,6-dihydroxy-2,4-dimethyloxan-3-yl] acetate
Canonical IUPAC name [(2S,3S,4S,6R)-2,4-dimethyl-4,6-bis(oxidanyl)oxan-3-yl] ethanoate
Formula C9H16O5
Molecular weight 204.22
Charge 0
Number of atoms 30
SMILES [C@H]1(OC(=O)C)[C@@H](O[C@@H](O)C[C@@]1(O)C)C
PubChem CID 445014
CAS RN —
Other names [(2S,3S,4S,6R)-4,6-dihydroxy-2,4-dimethyloxan-3-yl] acetate • [(2S,3S,4S,6R)-4,6-dihydroxy-2,4-dimethyl-tetrahydropyran-3-yl] acetate • acetic acid [(2S,3S,4S,6R)-4,6-dihydroxy-2,4-dimethyl-3-tetrahydropyranyl] ester • acetic acid [(2S,3S,4S,6R)-4,6-dihydroxy-2,4-dimethyl-tetrahydropyran-3-yl] ester • [(2S,3S,4S,6R)-4,6-dihydroxy-2,4-dimethyl-oxan-3-yl] ethanoate • ERI • (4O)-ACETOXY-2-DEOXY-3-METHYLFUCOSE

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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