Package name: (2R,4S,5S,6R)-6-methyl-5-methylsulfanyloxane-2,4-diol

Package ID: 2488
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:44
Modified at 2016-09-03 23:09:44

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 23:09:44 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TMR.itp 259829a9aae7f95edd8d24c01afbef60fd9e8e56
Structure TMR.pdb 4685fe6ccd211447e9d8662783d449a6c14ff28d

Compound details
Ligand code TMR
Molecule identifier 70E83A3AEB5C3A40
Displayed name (2R,4S,5S,6R)-6-methyl-5-methylsulfanyloxane-2,4-diol
Canonical IUPAC name (2R,4S,5S,6R)-6-methyl-5-methylsulfanyl-oxane-2,4-diol
Formula C7H14O3S
Molecular weight 178.25
Charge 0
Number of atoms 25
SMILES S([C@@H]1[C@H](O[C@@H](O)C[C@@H]1O)C)C
PubChem CID 447846
CAS RN —
Other names (2R,4S,5S,6R)-6-methyl-5-methylsulfanyloxane-2,4-diol • (2R,4S,5S,6R)-6-methyl-5-methylsulfanyl-tetrahydropyran-2,4-diol • (2R,4S,5S,6R)-6-methyl-5-(methylthio)tetrahydropyran-2,4-diol • (2R,4S,5S,6R)-6-methyl-5-methylsulfanyl-oxane-2,4-diol • 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE

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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