Package name: (4R,5R)-dithiane-4,5-diol

Package ID: 1283
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:54
Modified at 2016-09-03 23:06:54

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 23:06:54 | Modified at 2016-09-03 23:06:54 | [download zip]
Type Description Hash (SHA1)
Topology DTD.itp c882d69d649216c6856f8eca36f9fd98ddc72822
Structure DTD.pdb 5830e86a4c50b723d9c3ba34833b0500c2cf37a9

Compound details
Ligand code DTD
Molecule identifier FAA78D034A915777
Displayed name (4R,5R)-dithiane-4,5-diol
Canonical IUPAC name (4R,5R)-1,2-dithiane-4,5-diol
Formula C4H8O2S2
Molecular weight 152.23
Charge 0
Number of atoms 16
SMILES S1C[C@H](O)[C@H](CS1)O
PubChem CID 439407
CAS RN 16096-98-3
Other names (4R,5R)-dithiane-4,5-diol • (4R,5R)-1,2-dithiane-4,5-diol • 16096-98-3 • 51621-02-4 • D-4,5-Dihydroxy-1,2-dithiane • NSC 667089 • o-DITHIANE, 4,5-DIHYDROXY-, D- • DITHIANE DIOL • D1D • C01119 • Oxidized dithiothreitol • CHEBI:42147 • DTD

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

Actions
Documentation
Support

"Never Get a Chance to Kick Ass" (The Amps)