Package name: diaminomethylidene-[(4S)-4,5-diamino-5-oxopentyl]azanium

Package ID: 734
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:42
Modified at 2016-09-03 23:05:42

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 23:05:42 | Modified at 2016-09-03 23:05:42 | [download zip]
Type Description Hash (SHA1)
Topology AAR-neutral.itp 80b929cb9b8cc9140d6b0fb8a16117bfda38fa62
Structure AAR-neutral.pdb 76e089d6358b3e91e08d0238b294db4eebd625b4

Compound details
Ligand code AAR
Molecule identifier 6F5EB11C5C9E96FF
Displayed name diaminomethylidene-[(4S)-4,5-diamino-5-oxopentyl]azanium
Canonical IUPAC name bis(azanyl)methylidene-[(4S)-4,5-bis(azanyl)-5-oxidanylidene-pentyl]azanium
Formula C6H16N5O
Molecular weight 174.23
Charge 1
Number of atoms 28
SMILES C(=O)(N)[C@@H](N)CCC[NH+]=C(N)N
PubChem CID 445032
CAS RN —
Other names diaminomethylidene-[(4S)-4,5-diamino-5-oxopentyl]azanium • diaminomethylene-[(4S)-4,5-diamino-5-oxo-pentyl]ammonium • diaminomethylene-[(4S)-4,5-diamino-5-oxopentyl]ammonium • [(4S)-4,5-diamino-5-keto-pentyl]-(diaminomethylene)ammonium • diaminomethylidene-[(4S)-4,5-diamino-5-oxo-pentyl]azanium • AAR • ARGININEAMIDE

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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