Package name: (2S)-2-amino-3-(4-chlorophenyl)propanoic acid

Package ID: 533
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:14
Modified at 2016-09-03 23:05:14

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 23:05:14 | Modified at 2016-09-03 23:05:14 | [download zip]
Type Description Hash (SHA1)
Topology 200-neutral.itp a6ea10681306757e190103995634e74caaba427c
Structure 200-neutral.pdb bdb0f36cb91b97054395cc8bb1d05be5d7ddac0d

Compound details
Ligand code 200
Molecule identifier 393E0443519211BD
Displayed name (2S)-2-amino-3-(4-chlorophenyl)propanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-(4-chlorophenyl)propanoic acid
Formula C9H10ClNO2
Molecular weight 199.64
Charge 0
Number of atoms 23
SMILES N[C@H](C(=O)O)CC1=CC=C(C=C1)Cl
PubChem CID 736190
CAS RN 14173-39-8
Other names (2S)-2-amino-3-(4-chlorophenyl)propanoic acid • (2S)-2-amino-3-(4-chlorophenyl)propionic acid • L-PCPA • C8655_SIGMA • ST074559 • 25920_FLUKA • AL005-1 • L-4-Chlorophenylalanine • 4-CHLORO-L-PHENYLALANINE

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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