Package name: (2R)-2,5-diamino-5-oxopentanoic acid

Package ID: 1183
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:41
Modified at 2016-09-03 23:06:41

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 23:06:41 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DGN-neutral.itp 3e2caa61cf40763a5660a7f83b5fe2d118175a4d
Structure DGN-neutral.pdb ba9ee8b4fd0259e93e2d7b4085d2a17797cb715e

Compound details
Ligand code DGN
Molecule identifier 01DBE5F79D34DE3D
Displayed name (2R)-2,5-diamino-5-oxopentanoic acid
Canonical IUPAC name (2R)-2,5-bis(azanyl)-5-oxidanylidene-pentanoic acid
Formula C5H10N2O3
Molecular weight 146.15
Charge 0
Number of atoms 20
SMILES C(=O)(N)CC[C@@H](N)C(=O)O
PubChem CID 145815
CAS RN —
Other names (2R)-2,5-diamino-5-oxopentanoic acid • (2R)-2,5-diamino-5-oxo-pentanoic acid • (2R)-2,5-diamino-5-keto-valeric acid • 5959-95-5 • ST5409906 • InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10 • NCGC00163333-01 • G9003_SIGMA • (2R)-2-amino-4-carbamoylbutanoic acid • (R)-2,5-diamino-5-oxopentanoic acid • CHEBI:17061 • D-Glutamin • D-Glutaminsaeure-5-amid • C00819 • D-2-Aminoglutaramic acid • D-Glutamine • 49410_FLUKA • D-Glutamic acid 5-amide • Lopac-G-3126 • NCGC00015472-01 • DGN

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

Actions
Documentation
Support

"I was detained, I was restrained" (The Smiths)