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

Package ID: 824
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:53
Modified at 2016-09-03 23:05:53

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 23:05:53 | Modified at 2016-09-03 23:05:53 | [download zip]
Type Description Hash (SHA1)
Topology APD-neutral.itp d587a257f630ff83b58633947417fd1d9bf38716
Structure APD-neutral.pdb e6de9e6808f34e569a444ff20f4f1e108aefd263

Compound details
Ligand code APD
Molecule identifier 0AC12B132EA45D5F
Displayed name (2S)-2-amino-3-(3-methylphenyl)propanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-(3-methylphenyl)propanoic acid
Formula C10H13NO2
Molecular weight 179.22
Charge 0
Number of atoms 26
SMILES [C@@H](N)(C(=O)O)CC1=CC(=CC=C1)C
PubChem CID 2761494
CAS RN 114926-37-3
Other names (2S)-2-amino-3-(3-methylphenyl)propanoic acid • (2S)-2-amino-3-(3-methylphenyl)propionic acid • 114926-37-3 • 3-METHYLPHENYLALANINE • 3-Methyl-L-phenylalanine • AL076-1

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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