Package name: propane-1,3-dithiol

Package ID: 2164
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:56
Modified at 2016-09-03 23:08:56

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 23:08:56 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PDT.itp 977451f0b2e16b3f3f669cf234bd4b35033393d0
Structure PDT.pdb bc20bb96d91c341be1c97f67367caafb280459dd

Compound details
Ligand code PDT
Molecule identifier 3D799CC0AF791889
Displayed name propane-1,3-dithiol
Canonical IUPAC name propane-1,3-dithiol
Formula C3H8S2
Molecular weight 108.22
Charge 0
Number of atoms 13
SMILES SCCCS
PubChem CID 8013
CAS RN 109-80-8
Other names propane-1,3-dithiol • 109-80-8 • 1,3-Propanedimercaptan • 1,3-Propanedithiol • 4-01-00-02503 (Beilstein Handbook Reference) • BRN 1071197 • Dithiotrimethyleneglycol • EINECS 203-706-9 • FEMA No. 3588 • NDR-132 • Trimethylene dimercaptan • Trimethylenedithioglycol • Trimethylenedithiol • AIDS-081871 • InChI=1/C3H8S2/c4-2-1-3-5/h4-5H,1-3H • 81800_FLUKA • AIDS081871 • ZINC03860693 • W358800_ALDRICH • P50609_ALDRICH • 1,3-DIMERCAPTOPROPANE

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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