Package name: 2-Amino-5-bromobenzoic acid

Package ID: 2420
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:33
Modified at 2016-09-03 23:09:33

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 23:09:33 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SX1-neutral.itp 4fb351013f3cbfa6642d0d410473df1b44ea4f92
Structure SX1-neutral.pdb 42135895cc9ce750baa406df447def56025d6af2

Compound details
Ligand code SX1
Molecule identifier FF3D3BBB20CE553A
Displayed name 2-Amino-5-bromobenzoic acid
Canonical IUPAC name 2-azanyl-5-bromanyl-benzoic acid
Formula C7H6BrNO2
Molecular weight 216.03
Charge 0
Number of atoms 17
SMILES NC1=C(C=C(C=C1)Br)C(=O)O
PubChem CID 79858
CAS RN —
Other names 2-Amino-5-bromobenzoic acid • 2-amino-5-bromo-benzoic acid • 5794-88-7 • 4-14-00-01081 (Beilstein Handbook Reference) • 260118_ALDRICH • ST5306845 • BRN 0639028 • EINECS 227-338-3 • InChI=1/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11 • MLS000595061 • SMR000184444 • 5-Bromo-2-aminobenzoic acid • 5-Bromoanthranilic acid • Anthranilic acid, 5-bromo- • Benzoic acid, 2-amino-5-bromo- • NSC97201 • 07145_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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