Package name: (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid

Package ID: 681
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:34
Modified at 2016-09-03 23:05:34

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 23:05:34 | Modified at 2016-09-03 23:05:34 | [download zip]
Type Description Hash (SHA1)
Topology 6FL-neutral.itp 80f466ca984f1adf4d860edb93760fcdca723f24
Structure 6FL-neutral.pdb c024ae98a0ed17b0f75069f9a63874327fb930ec

Compound details
Ligand code 6FL
Molecule identifier 1D98A3273A63C1E7
Displayed name (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
Canonical IUPAC name (2S)-2-azaniumyl-5,5,5-tris(fluoranyl)-4-(trifluoromethyl)pentanoate
Formula C6H7F6NO2
Molecular weight 239.12
Charge 0
Number of atoms 22
SMILES C(F)(F)(F)C(C(F)(F)F)C[C@H](N)C(=O)O
PubChem CID 7019590
CAS RN —
Other names (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid • (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)valeric acid

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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