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

Package ID: 2135
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:52
Modified at 2016-09-03 23:08:52


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 23:08:52 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology P97-neutral.itp 3dc863b4b524c4770467e6c70b39afc7e6f5e6c0
Structure P97-neutral.pdb 28c77464bf0638fcc33ca50fb1a9b1eed2a0b89b

Compound details

Ligand code P97
Molecule identifier 7ECF8121B799446A
Displayed name (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(4-chloranylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide
Canonical IUPAC name (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(4-chloranylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide
Formula C20H23ClN4O2
Molecular weight 386.88
Charge 0
Number of atoms 50
PubChem CID 57336486
Other names


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