Package name: (6R)-6,8-bis-sulfanyloctanoic acid

Package ID: 2314
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:18
Modified at 2016-09-03 23:09:18

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 23:09:18 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology RED-neutral.itp cb07ef95f816585f389dbeda7b631e591978030b
Structure RED-neutral.pdb 31ac685c57af7718bd8b0354bd38b8cca6eef7df

Compound details
Ligand code RED
Molecule identifier 170DD91CA8ADB864
Displayed name (6R)-6,8-bis-sulfanyloctanoic acid
Canonical IUPAC name (6R)-6,8-bis(sulfanyl)octanoic acid
Formula C8H16O2S2
Molecular weight 208.33
Charge 0
Number of atoms 28
SMILES S[C@@H](CCS)CCCCC(O)=O
PubChem CID 9834298
CAS RN 119365-69-4
Other names (6R)-6,8-bis-sulfanyloctanoic acid • (6R)-6,8-dimercaptooctanoic acid • (6R)-6,8-dimercaptocaprylic acid • (6R)-6,8-disulfanyloctanoic acid • (R)-dihydrolipoic acid • CHEBI:45230

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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