Package name: (2S)-2-amino-3-[4-(benzoyl)phenyl]propanoic acid

Package ID: 2150
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:54
Modified at 2016-09-03 23:08:54

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 23:08:54 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PBF-neutral.itp 09c5ddc6de4921a9b5497c0e64617fa1b288c21c
Structure PBF-neutral.pdb 0be8837ef36e153d5f88ba8fb20ec827a391ed7f

Compound details
Ligand code PBF
Molecule identifier BC5A01685FAF48A8
Displayed name (2S)-2-amino-3-[4-(benzoyl)phenyl]propanoic acid
Canonical IUPAC name (2S)-2-azaniumyl-3-[4-(phenylcarbonyl)phenyl]propanoate
Formula C16H15NO3
Molecular weight 269.30
Charge 0
Number of atoms 35
SMILES N[C@H](C(=O)O)CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
PubChem CID 7020127
CAS RN 104504-45-2
Other names (2S)-2-amino-3-[4-(benzoyl)phenyl]propanoic acid • (2S)-2-amino-3-[4-(oxo-phenylmethyl)phenyl]propanoic acid • (2S)-2-amino-3-[4-(benzoyl)phenyl]propionic acid • (2S)-2-amino-3-(4-phenylcarbonylphenyl)propanoic acid • 104504-45-2 • L-4-Benzoylphenylalanine • PBF • AL660-1

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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