Package name: [(5S)-5-amino-6-hydroxy-6-oxohexyl]azanium

Package ID: 1821
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

  • References: 0

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 LYS1.itp b1fcb00d22305d8d7ec7fb4f67c1a2bab379db86
Structure LYS1.pdb 463cd310426d4db4226998e0904a08565b1dd687

Compound details
Ligand code LYS1
Molecule identifier 479DAFD20B778637
Displayed name [(5S)-5-amino-6-hydroxy-6-oxohexyl]azanium
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([NH3+])CCC[C@H](N)C(=O)O
PubChem CID 641599
CAS RN 57469-77-9
Other names [(5S)-5-amino-6-hydroxy-6-oxohexyl]azanium • [(5S)-5-amino-6-hydroxy-6-oxo-hexyl]ammonium • [(5S)-5-amino-6-hydroxy-6-oxohexyl]ammonium • [(5S)-5-amino-6-hydroxy-6-keto-hexyl]ammonium • [(5S)-5-amino-6-hydroxy-6-oxo-hexyl]azanium • 6-ammonionorleucine • DL-2,5-Diaminovaleric acid, cation • InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+ • lysine, conjugate monoacid

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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