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

Package ID: 399
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:04:56
Modified at	2016-09-03 23:04:56
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	06P-neutral.itp	e822c7cddd3397cbbb05c5d61be2947f17b1c5e8
Structure	06P-neutral.pdb	140a9704f879eff5ccceeadf5af55d68fa5f37b0

Compound details
Ligand code	06P
Molecule identifier	6A17D51A84678248
Displayed name	(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidine-2-carboxamide
Canonical IUPAC name	(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(1-methylpyridin-1-ium-4-yl)methyl]pyrrolidine-2-carboxamide
Formula	C21H27N4O2
Molecular weight	367.47
Charge	1
Number of atoms	54
SMILES	C(=O)(NCC1=CC=[N+](C=C1)C)[C@H]3N(C(=O)[C@H](N)CC2=CC=CC=C2)CCC3
PubChem CID	56643080
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)