Package name: (2S,4R)-4-methylpyrrolidine-2-carboxylic acid

Package ID: 1939
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:24
Modified at 2016-09-03 23:08:24


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 23:08:24 | Modified at 2016-09-03 23:08:24 | [download zip]
Type Description Hash (SHA1)
Topology MP8-neutral.itp 60533f96c56656af143466e50be2facddbf91f62
Structure MP8-neutral.pdb b92ee882d47faaff6ada485027435caf59589433

Compound details

Ligand code MP8
Molecule identifier 2C62B864AAA2FE51
Displayed name (2S,4R)-4-methylpyrrolidine-2-carboxylic acid
Canonical IUPAC name (2S,4R)-4-methylpyrrolidine-2-carboxylic acid
Formula C6H11NO2
Molecular weight 129.16
Charge 0
Number of atoms 20
PubChem CID 13419856
CAS RN 23009-50-9
Other names (2S,4R)-4-methylpyrrolidine-2-carboxylic acid • (2S,4R)-4-methyl-2-pyrrolidinecarboxylic acid • (2S,4R)-4-methylproline


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