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


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

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Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

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


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (