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

Abstract

The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view

References

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

grompp
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
SMILES C(=O)(N2[C@H](C(=O)NCC1=CN=CC=C1Cl)CCC2)[C@H](N)CC3=CC=CC=C3
PubChem CID 57336486
CAS RN
Other names

License

Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)