Package name: (2S,3R,4S,5S)-5-(methylsulfanylmethyl)oxolane-2,3,4-triol

Package ID: 2409
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:32
Modified at 2016-09-03 23:09:32

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 23:09:32 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SR1.itp f6a67f3b757b8ee2eea187a90eed3ec9707eb6b4
Structure SR1.pdb 2b2ca8239d110b49158fbdfb975dd09cbdec3455

Compound details
Ligand code SR1
Molecule identifier C3F3F05815E58842
Displayed name (2S,3R,4S,5S)-5-(methylsulfanylmethyl)oxolane-2,3,4-triol
Canonical IUPAC name (2S,3R,4S,5S)-5-(methylsulfanylmethyl)oxolane-2,3,4-triol
Formula C6H12O4S
Molecular weight 180.22
Charge 0
Number of atoms 23
SMILES S(C)C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O
PubChem CID 5289397
CAS RN —
Other names (2S,3R,4S,5S)-5-(methylsulfanylmethyl)oxolane-2,3,4-triol • (2S,3R,4S,5S)-5-(methylsulfanylmethyl)tetrahydrofuran-2,3,4-triol • (2S,3R,4S,5S)-5-[(methylthio)methyl]tetrahydrofuran-2,3,4-triol • 5-S-METHYL-5-THIO-ALPHA-D-RIBOFURANOSE • SR1

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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