Package name: (2R)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate

Package ID: 1133
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:34
Modified at 2016-09-03 23:06:34

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 23:06:34 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DAR-ion-1.itp 5af41029449db5a505cf0e6850e15373105a8e57
Structure DAR-ion-1.pdb 42318a10fe9e90cb72f3d5f5319ec4887651a87a

Compound details
Ligand code UNL
Molecule identifier D3F7A56534BD564C
Displayed name (2R)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate
Canonical IUPAC name (2R)-2-azaniumyl-5-[bis(azanyl)methylideneazaniumyl]pentanoate
Formula C6H15N4O2
Molecular weight 175.21
Charge 1
Number of atoms 27
SMILES C(C[NH+]=C(N)N)C[C@@H]([NH3+])C(=O)[O-]
PubChem CID 1549104
CAS RN 157-06-2
Other names (2R)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate • (2R)-2-azaniumyl-5-(diaminomethyleneazaniumyl)pentanoate • (2R)-2-ammonio-5-(diaminomethyleneazaniumyl)pentanoate • (2R)-2-ammonio-5-(diaminomethyleneazaniumyl)valerate • (2R)-2-ammonio-5-guanidiniopentanoate • CHEBI:32689 • D-arginine monocation • D-argininium • D-argininium(1+) • ZINC01532749

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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