Package name: (4R)-4,5-diamino-5-oxopentanoic acid

Package ID: 2654
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:10
Modified at 2016-09-03 23:10:10


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:11 | Modified at 2016-09-03 23:10:11 | [download zip]
Type Description Hash (SHA1)
Topology ZGL-neutral.itp 541d7efd7025874c5f86a410bff6ea75d8e4db93
Structure ZGL-neutral.pdb 575527194f55ff546c0d9f2b5fb9b47d10052ad0

Compound details

Ligand code ZGL
Molecule identifier A20301713ED5218D
Displayed name (4R)-4,5-diamino-5-oxopentanoic acid
Canonical IUPAC name (4R)-4,5-bis(azanyl)-5-oxidanylidene-pentanoic acid
Formula C5H10N2O3
Molecular weight 146.15
Charge 0
Number of atoms 20
PubChem CID 5288447
CAS RN 19522-40-8
Other names (4R)-4,5-diamino-5-oxopentanoic acid • (4R)-4,5-diamino-5-oxo-pentanoic acid • (4R)-4,5-diamino-5-keto-valeric acid • 4-AMIDO-4-CARBAMOYL-BUTYRIC ACID • GMA


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (