Package name: [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium

Package ID: 1817
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:08
Modified at 2016-09-03 23:08:08

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 23:08:08 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LYN-ion-1.itp a035bb07ccc427d9a79e1c853f6713fc476634ce
Structure LYN-ion-1.pdb 3f0932b5787bff126415b21ac224b2ec15d14af2

Compound details
Ligand code UNL
Molecule identifier 241CBC00E3080B11
Displayed name [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium
Canonical IUPAC name [(2S)-6-azaniumyl-1-azanyl-1-oxidanylidene-hexan-2-yl]azanium
Formula C6H17N3O
Molecular weight 147.22
Charge 2
Number of atoms 27
SMILES C(=O)(N)[C@@H]([NH3+])CCCC[NH3+]
PubChem CID 6991973
CAS RN —
Other names [(2S)-1-amino-6-azaniumyl-1-oxohexan-2-yl]azanium • [(1S)-5-azaniumyl-1-carbamoyl-pentyl]ammonium • [(1S)-5-ammonio-1-carbamoylpentyl]ammonium • [(1S)-5-ammonio-1-carbamoyl-pentyl]ammonium • [(2S)-1-amino-6-azaniumyl-1-oxo-hexan-2-yl]azanium • ZINC01529321

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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