Package name: 4,4prime-(ethylenediimino)bis[4-oxobutyrate]

Package ID: 2599
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:02
Modified at 2016-09-03 23:10:02


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 23:10:02 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology XLX-ion-1.itp 72f8603df25b222b1f28908c4a27aa072725b7b4
Structure XLX-ion-1.pdb 933cf0f98f95e56279b856c76a36799c7b6ea49e

Compound details

Ligand code XLX
Molecule identifier 34AE63A34615767C
Displayed name 4,4prime-(ethylenediimino)bis[4-oxobutyrate]
Canonical IUPAC name
Formula C11H16N2O6
Molecular weight 272.26
Charge -2
Number of atoms 35
PubChem CID
Other names


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