Package name: 1-propyldisulfanylpropane

Package ID: 2415
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:33
Modified at 2016-09-03 23:09:33

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 23:09:33 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SSP.itp 9b1ffd23faacd341cdb2efa4d8e10c26d1b56575
Structure SSP.pdb 2ff9993984ecab17d8a868a5b07c1c8b09bff047

Compound details
Ligand code SSP
Molecule identifier 19A1A80078101FB6
Displayed name 1-propyldisulfanylpropane
Canonical IUPAC name 1-(propyldisulfanyl)propane
Formula C6H14S2
Molecular weight 150.30
Charge 0
Number of atoms 22
SMILES S(CCC)SCCC
PubChem CID 12377
CAS RN 629-19-6
Other names 1-propyldisulfanylpropane • 629-19-6 • W322806_ALDRICH • LS-98348 • 1,1prime-dithiodipropane • 1-(propyldisulfanyl)propane • ZINC01531084 • InChI=1/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H • SSP-SSP • CHEBI:45758 • C08373 • Dipropyl disulfide • n-Propyl disulfide • 4,5-Dithiaoctane • Di-n-propyl disulfide • Disulfide, dipropyl • NSC75122 • Propyl disulfide • 43550_FLUKA • Propyldithiopropane • AI3-37201 • Dipropyl disulphide • EINECS 211-079-8 • FEMA No. 3228 • NSC 75122 • Propyl disulfide (8CI) • 149225_ALDRICH

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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