Package name: (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

Package ID: 2125
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:51
Modified at 2016-09-03 23:08:51


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

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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 23:08:51 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology P05-neutral.itp 84d408db3a36fd54d4ac4d8e2656f7d9488e34c3
Structure P05-neutral.pdb a9f4a85c8ebfc909e10b74fa7bb664ee11026e3b

Compound details

Ligand code P05
Molecule identifier 9334B145F36076AA
Displayed name (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
Canonical IUPAC name (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
Formula C20H24N4O2
Molecular weight 352.44
Charge 0
Number of atoms 50
PubChem CID 57336490
Other names


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