Package name: (2S)-2-amino-3-phenylpropanamide

Package ID: 2011
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:34
Modified at 2016-09-03 23:08:34

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 23:08:35 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology NFA-neutral.itp e58e2aa5132a9f6a5c2b9aa2c2bd50361a89454d
Structure NFA-neutral.pdb 603958df295f7c4eb406faf50cb6d1650dcb7e44

Compound details
Ligand code NFA
Molecule identifier F5B715F65B8B2638
Displayed name (2S)-2-amino-3-phenylpropanamide
Canonical IUPAC name (2S)-2-azanyl-3-phenyl-propanamide
Formula C9H12N2O
Molecular weight 164.21
Charge 0
Number of atoms 24
SMILES C(=O)(N)[C@@H](N)CC1=CC=CC=C1
PubChem CID 445694
CAS RN —
Other names (2S)-2-amino-3-phenylpropanamide • (2S)-2-amino-3-phenyl-propanamide • (2S)-2-amino-3-phenyl-propionamide • 5241-58-7 • Benzenepropanamide, alpha-amino-, (S)- • P1883_SIGMA • PHENYLALANINE AMIDE • 80314_FLUKA • L-Phenylalaninamide • NFA

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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