Package name: (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate

Package ID: 2184
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:59
Modified at 2016-09-03 23:08:59

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 23:08:59 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PF5-ion-1.itp da7ef19a9e199543561c35a8b8a8d070a3878246
Structure PF5-ion-1.pdb 802fafef16fa3cde97559f460f49adfc15d28fc5

Compound details
Ligand code PF5
Molecule identifier 2D0082DCCCDB0DF8
Displayed name (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate
Canonical IUPAC name (2S)-2-azanyl-3-[2,3,4,5,6-pentakis(fluoranyl)phenyl]propanoic acid
Formula C9H6F5NO2
Molecular weight 255.14
Charge 0
Number of atoms 23
SMILES [C@@H]([NH3+])(C(=O)[O-])CC1=C(C(=C(F)C(=C1F)F)F)F
PubChem CID 2761496
CAS RN 34702-59-5
Other names (2S)-2-azaniumyl-3-(2,3,4,5,6-pentafluorophenyl)propanoate • (2S)-2-ammonio-3-(2,3,4,5,6-pentafluorophenyl)propanoate • (2S)-2-ammonio-3-(2,3,4,5,6-pentafluorophenyl)propionate • ZINC02515995

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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