Package name: 1-hydroxynaphthalene-2-carboxylic acid

Package ID: 423
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:00
Modified at 2016-09-03 23:05:00

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 23:05:00 | Modified at 2016-09-03 23:05:00 | [download zip]
Type Description Hash (SHA1)
Topology 1HN-neutral.itp 4ff84291bc6b9eb50b47d196d1a5f5bfd64e8578
Structure 1HN-neutral.pdb a7ed3ba531075b80ed22d20c49fae67280a4dac6

Compound details
Ligand code 1HN
Molecule identifier 937AB905708D608A
Displayed name 1-hydroxynaphthalene-2-carboxylic acid
Canonical IUPAC name 1-oxidanylnaphthalene-2-carboxylic acid
Formula C11H8O3
Molecular weight 188.18
Charge 0
Number of atoms 22
SMILES OC(=O)C2=CC=C1C=CC=CC1=C2O
PubChem CID 6844
CAS RN 86-48-6
Other names 1-hydroxynaphthalene-2-carboxylic acid • 1-Hydroxy-2-naphthalenecarboxylic acid • 1-Hydroxy-2-naphthoic acid • 86-48-6 • Oprea1_291089 • InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14 • 2-Naphthoic acid, 1-hydroxy- (8CI) • alpha-Hydroxynaphthoic acid • EINECS 201-674-0 • NSC 3717 • 109630_ALDRICH • AI3-28524 • 55910_FLUKA • 2-Carboxy-1-naphthol • 2-Naphthalenecarboxylic acid, 1-hydroxy- • 2-Naphthoic acid, 1-hydroxy- • NSC3717 • AIDS-018042 • AIDS018042 • CHEBI:36108 • ST053519 • 1-Naphthol-2-carboxylic acid • C03203

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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