Package name: [(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]azanium

Package ID: 2010
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 23:08:34 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology NFA-ion-1.itp d02b8bff8f462260acb7275a36100eaa759ed5e5
Structure NFA-ion-1.pdb dfaae39a93a0dcde1cddc3d258d821505292a514

Compound details
Ligand code NFA
Molecule identifier 65C3546B31B7E818
Displayed name [(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]azanium
Canonical IUPAC name [(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
Formula C9H13N2O
Molecular weight 165.21
Charge 1
Number of atoms 25
SMILES C(=O)(N)[C@@H]([NH3+])CC1=CC=CC=C1
PubChem CID 7020823
CAS RN —
Other names [(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]azanium • [(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]ammonium • [(1S)-2-amino-1-(benzyl)-2-keto-ethyl]ammonium • [(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]azanium • ZINC02567659

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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