Package name: 4-Amino-2-hydroxybenzoic acid

Package ID: 901
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:03
Modified at 2016-09-03 23:06:03

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 23:06:03 | Modified at 2016-09-03 23:06:03 | [download zip]
Type Description Hash (SHA1)
Topology BHA-neutral.itp 7d50e4e9af71a56eb3a6335c8dcbc8ea6cfc9e75
Structure BHA-neutral.pdb 1fc145d86dada4bfde81e2bb847b1f1ce52cc9a5

Compound details
Ligand code BHA
Molecule identifier D8B6953C99BF58FA
Displayed name 4-Amino-2-hydroxybenzoic acid
Canonical IUPAC name 4-azanyl-2-oxidanyl-benzoic acid
Formula C7H7NO3
Molecular weight 153.14
Charge 0
Number of atoms 18
SMILES NC1=CC=C(C(=C1)O)C(=O)O
PubChem CID 4649
CAS RN 65-49-6
Other names 4-Amino-2-hydroxybenzoic acid • 4-amino-2-hydroxy-benzoic acid • 65-49-6 • NINDS_000350 • Spectrum4_000145 • 4-14-00-01967 (Beilstein Handbook Reference) • AI3-50142 • Aminosalyl • BRN 0473071 • DRG-0200 • EINECS 200-613-5 • HSDB 3203 • Helipidyl • Hellipidyl • Kyselina p-aminosalicylova [Czech] • PAS (VAN) • Para-amino salicylic acid • Pascorbic • Paser • Paser Granules • AIDS032291 • KBioGR_000590 • BTB 10228 • 4-Aminosalicylate • 4-Aminosalicylic acid • C02518 • MLS000069418 • CHEBI:27565 • 2-Hydroxy-4-aminobenzoic acid • 3-Hydroxy-4-carboxyaniline • A 1909 • Aminopar • Aminosalicylic acid • Aminox • Apacil • Apas • Benzoic acid, 4-amino-2-hydroxy- • Deapasil • Entepas • Gabbropas • Kyselina p-aminosalicylova • NIH 2939 • NSC 2083 • NSC2083 • Osacyl • PAS • PAS (acid) • PAS-C • PASK • Pamacyl • Pamisyl • Para-Pas • Paramycin • AIDS-032291 • Parasalicil • P-Aminosalicylic acid & CRL8131 • Pasa • Pasalon • Pasara • Pasdium • Pasem • Pasmed • Pasnodia • Pasolac • Propasa • Rezipas • Salicyclic acid, 4-amino- • Salicylic acid, 4-amino- • Sanipirol-4 • Sanipriol-4 • WLN: ZR CQ DVQ • p-Aminosalicylic acid • Spectrum3_000297 • BHA • DivK1c_000350 • 4-AMINO,2-HYDROXY-BENZOIC ACID • InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11 • SMR000059110 • KBio3_001334 • Spectrum5_000804 • Spectrum_000042 • KBioSS_000422 • KBio1_000350 • BSPBio_001834 • Parasal • KBio2_000422 • KBio2_002990 • KBio2_005558 • 09400_FLUKA • Aminosalicylic acid (USP) • D00162 • Pamisyl (TN) • .gamma.-Aminosalicylate • 6018-19-5 (MONOSODIUM, DIHYDRATE) • 65-49-6 (NEUTRAL) • AIDS-020064 • AIDS020064 • NSC2083 (NEUTRAL) • p-Aminosalicylic acid STANDARD • IDI1_000350 • Parasalindon • Spectrum2_000001 • A79604_ALDRICH • SPBio_000001

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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