Package name: 2-Hydroxybenzaldehyde

Package ID: 2797
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:34
Modified at 2016-09-03 23:10:34

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:34 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_035_1.itp 6f18af13f067f4bbab53650c9067ce6db5af63ee
Topology SAMPL4_035_1.top c1641e7508253c9e67ba1fbd568ffbc33aea7001
Structure SAMPL4_035_1.pdb 387ca0a3fb204a48d5189cef2e385272de0f0ce9

Compound details
Ligand code NK_
Molecule identifier 5A1BF0ED45763982
Displayed name 2-Hydroxybenzaldehyde
Canonical IUPAC name 2-oxidanylbenzaldehyde
Formula C7H6O2
Molecular weight 122.12
Charge 0
Number of atoms 15
SMILES C1(=CC=CC=C1O)C=O
PubChem CID 6998
CAS RN 90-02-8
Other names 2-Hydroxybenzaldehyde • 90-02-8 • 27761-48-4 • NSC 49178 • NSC187662 • W300403_ALDRICH • 84160_FLUKA • CHEBI:16008 • 2-Formylphenol • Benzaldehyde, 2-hydroxy- • Benzaldehyde, o-hydroxy- • NSC49178 • Salicyladehyde • Salicylal • Salicylic aldehyde • WLN: VHR BQ • o-Formylphenol • Salizylaldehyd • AIDS-017916 • NK • AIDS017916 • ST5213374 • 2-HYDROXY-BENZALDEHYDE • InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9 • 03273_FLUKA • c0337 • Salicylaldehyd • 4-08-00-00176 (Beilstein Handbook Reference) • AI3-02174 • BRN 0471388 • CCRIS 7451 • EINECS 201-961-0 • FEMA No. 3004 • HSDB 721 • Salicylaldehyde • o-Hydroxybenzaldehyde • ZINC00896073 • S356_ALDRICH • C06202

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

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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