Package name: 2-amino-5-fluorobenzoic acid

Package ID: 671
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:32
Modified at 2016-09-03 23:05:32

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 23:05:32 | Modified at 2016-09-03 23:05:32 | [download zip]
Type Description Hash (SHA1)
Topology 5RG-neutral.itp d51710f9270fb444b6d5a96e9a09534420df66a9
Structure 5RG-neutral.pdb 4adf7a08c91cc1748984b971d66b496fab562aa1

Compound details
Ligand code 5RG
Molecule identifier DDBE12064AE92328
Displayed name 2-amino-5-fluorobenzoic acid
Canonical IUPAC name 2-azanyl-5-fluoranyl-benzoic acid
Formula C7H6FNO2
Molecular weight 155.13
Charge 0
Number of atoms 17
SMILES NC1=C(C=C(F)C=C1)C(=O)O
PubChem CID 101412
CAS RN 446-08-2
Other names 2-amino-5-fluorobenzoic acid • 2-amino-5-fluoro-benzoic acid • 446-08-2 • NSC513308 • 367982_ALDRICH • ALD-N000063 • 07973_FLUKA • 5-Fluoroanthranilic acid • EINECS 207-159-7 • InChI=1/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11

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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