Package name: 5-methoxybenzene-1,3-diol

Package ID: 473
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:06
Modified at 2016-09-03 23:05:06

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 23:05:06 | Modified at 2016-09-03 23:05:06 | [download zip]
Type Description Hash (SHA1)
Topology 2A7.itp b4f3d299d32e08d2f3f9e053aa463cf16fcfda49
Structure 2A7.pdb 82ec460a2ff21d76a8c14c87551e8b6c51c83095

Compound details
Ligand code 2A7
Molecule identifier 4640BB8A6401F0B1
Displayed name 5-methoxybenzene-1,3-diol
Canonical IUPAC name 5-methoxybenzene-1,3-diol
Formula C7H8O3
Molecular weight 140.14
Charge 0
Number of atoms 18
SMILES C1(=CC(=CC(=C1)OC)O)O
PubChem CID 71648
CAS RN —
Other names 5-methoxybenzene-1,3-diol • 5-Methoxyresorcinol • 2174-64-3 • 232491_ALDRICH • Phloroglucinol monomethyl ether • 3,5-Dihydroxyanisole • EINECS 218-532-9 • Flamenol • Flamenol [DCF:INN] • Flamenolum [INN-Latin] • ZINC00001451 • ST5331824 • NCGC00166043-01

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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