Package name: 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID

Package ID: 617
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:25
Modified at 2016-09-03 23:05:25

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 23:05:25 | Modified at 2016-09-03 23:05:25 | [download zip]
Type Description Hash (SHA1)
Topology 4AA-neutral.itp 586c7cb04473d9933ed3dcbe47687b67600dd0c5
Structure 4AA-neutral.pdb 1208811b2bed48e958f01676c927e534ec179e1b

Compound details
Ligand code 4AA
Molecule identifier 89E5E87C31FB90B9
Displayed name 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
Canonical IUPAC name 2-azanyl-4-chloranyl-3-oxidanyl-benzoic acid
Formula C7H6ClNO3
Molecular weight 187.58
Charge 0
Number of atoms 18
SMILES NC1=C(C=CC(=C1O)Cl)C(=O)O
PubChem CID 114947
CAS RN 23219-33-2
Other names 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID • 2-amino-4-chloro-3-hydroxy-benzoic acid • 23219-33-2 • 4AA • 4-CHLORO-3-HYDROXYANTHRANILIC ACID • 4-Chloro-3-hydroxyanthranilate • 4-Cl-3-Hana • Benzoic acid, 2-amino-4-chloro-3-hydroxy-

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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