Package name: (2R)-2,4-diamino-4-oxobutanoic acid

Package ID: 1277
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:53
Modified at 2016-09-03 23:06:53

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 23:06:53 | Modified at 2016-09-03 23:06:53 | [download zip]
Type Description Hash (SHA1)
Topology DSG-neutral.itp 3d3bec67e42c6a4392250a72549f6574d2a3d225
Structure DSG-neutral.pdb 9f4870661384fafeade5e36bd6a43162a69f6fc8

Compound details
Ligand code DSG
Molecule identifier 98263F5E02A9A3EA
Displayed name (2R)-2,4-diamino-4-oxobutanoic acid
Canonical IUPAC name (2R)-2,4-bis(azanyl)-4-oxidanylidene-butanoic acid
Formula C4H8N2O3
Molecular weight 132.12
Charge 0
Number of atoms 17
SMILES C(=O)(N)C[C@@H](N)C(=O)O
PubChem CID 439600
CAS RN —
Other names (2R)-2,4-diamino-4-oxobutanoic acid • (2R)-2,4-diamino-4-oxo-butanoic acid • (2R)-2,4-diamino-4-keto-butyric acid • 2058-58-4 • InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9 • C01905 • D-Asparagine • NCGC00163330-01 • (R)-2-Aminosuccinamic acid • 441597_ALDRICH • D-Aspartic acid 4-amide • (2R)-2-amino-3-carbamoylpropanoic acid • (R)-2-amino-3-carbamoylpropanoic acid • CHEBI:28159 • D-2-aminosuccinamic acid • D-Asparagin • D-aspartic acid beta-amide

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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