Package name: [(2S)-pyrrolidin-2-yl]methanamine

Package ID: 2118
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:50
Modified at 2016-09-03 23:08:50

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 23:08:50 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology P2Y-neutral.itp 3715f4f158b44def58694c0bbd410ff0ccdf653e
Structure P2Y-neutral.pdb 2f78de7226fa5f8543c5e7d92cebf0724f46d65f

Compound details
Ligand code P2Y
Molecule identifier 2A84F2AD27894CB0
Displayed name [(2S)-pyrrolidin-2-yl]methanamine
Canonical IUPAC name [(2S)-pyrrolidin-2-yl]methanamine
Formula C5H12N2
Molecular weight 100.16
Charge 0
Number of atoms 19
SMILES NC[C@H]1NCCC1
PubChem CID 2734054
CAS RN —
Other names [(2S)-pyrrolidin-2-yl]methanamine • [(2S)-2-pyrrolidinyl]methanamine • [(2S)-pyrrolidin-2-yl]methylamine • (2S)-PYRROLIDIN-2-YLMETHYLAMINE • P2Y • 1-[(2S)-pyrrolidin-2-yl]methanamine • CHEBI:44632 • (S)-()-2-(Aminomethyl)pyrrolidine • 422886_ALDRICH

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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