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

Package ID: 343
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:50
Modified at 2016-09-03 23:04:50

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 23:04:50 | Modified at 2016-09-03 23:04:50 | [download zip]
Type Description Hash (SHA1)
Topology 0A1-neutral.itp 66eefd8879330464e2b5eefcad788ce21e2016ef
Structure 0A1-neutral.pdb 4063e15cb2391039193445345386d0c7a483188c

Compound details
Ligand code 0A1
Molecule identifier 4DF9E3AD4CFC9317
Displayed name (2S)-2-amino-3-(4-methoxyphenyl)propanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-(4-methoxyphenyl)propanoic acid
Formula C10H13NO3
Molecular weight 195.22
Charge 0
Number of atoms 27
SMILES [C@@H](N)(C(=O)O)CC1=CC=C(OC)C=C1
PubChem CID 2723935
CAS RN 134458876800
Other names (2S)-2-amino-3-(4-methoxyphenyl)propanoic acid • (2S)-2-amino-3-(4-methoxyphenyl)propionic acid • L-4-Methoxyphenylalanine • 69576_FLUKA • ST5406700 • AL558-1 • 158259_ALDRICH

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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