Package name: 1-[(2r)-2-carboxy-2-hydroxyethyl]-l-proline

Package ID: 2251
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:08
Modified at 2016-09-03 23:09:08


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 23:09:08 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PR4-neutral.itp 9e9b7e240ccc130078e8aa6849e7e5994314dd2b
Structure PR4-neutral.pdb 673b41e6ce97bda7e107a21002f35cdb2c396445

Compound details

Ligand code PR4
Molecule identifier 6FC27BF0ADCC8123
Displayed name 1-[(2r)-2-carboxy-2-hydroxyethyl]-l-proline
Canonical IUPAC name
Formula C8H13NO5
Molecular weight 203.19
Charge 0
Number of atoms 27
PubChem CID
Other names


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