Package name: [(2S)-1-amino-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]azanium

Package ID: 733
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-ion-1.itp 372b514eded2d43ee2433eeab71f707e1146509e
Structure AAR-ion-1.pdb 511490246515f29d0043ae72a14ed7fc31f8f088

Compound details
Ligand code UNL
Molecule identifier CB2033E79C25BCA0
Displayed name [(2S)-1-amino-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]azanium
Canonical IUPAC name [(4S)-4-azaniumyl-5-azanyl-5-oxidanylidene-pentyl]-[bis(azanyl)methylidene]azanium
Formula C6H17N5O
Molecular weight 175.23
Charge 2
Number of atoms 29
SMILES C(=O)(N)[C@@H]([NH3+])CCC[NH+]=C(N)N
PubChem CID 6995104
CAS RN —
Other names [(2S)-1-amino-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]azanium • [(1S)-1-carbamoyl-4-(diaminomethyleneazaniumyl)butyl]ammonium • [(2S)-1-amino-5-(diaminomethylideneazaniumyl)-1-oxo-pentan-2-yl]azanium • ZINC01737947

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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