Package name: (2S)-2,6-diazaniumylhexanoate

Package ID: 1822
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 LYS2.itp 9b6e96c6c892f4def29ba8ba32b19c04bc5846f7
Structure LYS2.pdb fd7638465c11f184ca490c5ac3788c35fe5de987

Compound details
Ligand code LYS2
Molecule identifier F70C886A7217EFCA
Displayed name (2S)-2,6-diazaniumylhexanoate
Canonical IUPAC name [(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]azanium
Formula C6H15N2O2
Molecular weight 147.20
Charge 1
Number of atoms 25
SMILES [C@@H]([NH3+])(C([O-])=O)CCCC[NH3+]
PubChem CID 641599
CAS RN 57469-77-9
Other names (2S)-2,6-diazaniumylhexanoate • (2S)-2,6-diammoniohexanoate • L-lysinium • CHEBI:32551 • L-lysine monocation • nchembio842-comp5 • L-lysinium(1+) • ZINC01532522

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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