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

Package ID: 2634
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:07
Modified at 2016-09-03 23:10:07

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 23:10:07 | Modified at 2016-09-03 23:10:07 | [download zip]
Type Description Hash (SHA1)
Topology YOF-neutral.itp 7b357bbcd32887bd343ec26ca6d20ebb66a68e37
Structure YOF-neutral.pdb ffb692e0ff787ffd1ce12684af8cde9f5790ef35

Compound details
Ligand code YOF
Molecule identifier 5CE3D031DCFE3A74
Displayed name (2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-(3-fluoranyl-4-oxidanyl-phenyl)propanoic acid
Formula C9H10FNO3
Molecular weight 199.18
Charge 0
Number of atoms 24
SMILES N[C@H](C(=O)O)CC1=CC(=C(O)C=C1)F
PubChem CID 643330
CAS RN 403-90-7
Other names (2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid • (2S)-2-amino-3-(3-fluoro-4-hydroxy-phenyl)propanoic acid • (2S)-2-amino-3-(3-fluoro-4-hydroxy-phenyl)propionic acid • CHEBI:46534 • InChI=1/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14 • 3-Fluoro-L-tyrosine • 47545_FLUKA

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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