Package name: (2s)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid

Package ID: 345
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:50
Modified at 2016-09-03 23:04:50


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 23:04:50 | Modified at 2016-09-03 23:04:50 | [download zip]
Type Description Hash (SHA1)
Topology 0AK-neutral.itp 1f424a27c4df2ee09a610b7eb3547bbacceeb8d1
Structure 0AK-neutral.pdb 4c1c28071f38575811c6dd509a54bf19d1fb7df1

Compound details

Ligand code 0AK
Molecule identifier 2DD6CDC70668CB1C
Displayed name (2s)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid
Canonical IUPAC name
Formula C6H10ClNO4
Molecular weight 195.60
Charge 0
Number of atoms 22
PubChem CID
Other names


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