Package name: 2-(5-bromo-2-methoxyphenyl)acetic acid

Package ID: 1659
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:45
Modified at 2016-09-03 23:07:45

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 23:07:45 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology IRA-neutral.itp 14a2efdc4f84480c0b2d665c9ec36c9742f5925f
Structure IRA-neutral.pdb b6a5765be79dc0945bfc5fec8f5faecdac488b32

Compound details
Ligand code IRA
Molecule identifier 667E039A35437FF2
Displayed name 2-(5-bromo-2-methoxyphenyl)acetic acid
Canonical IUPAC name 2-(5-bromanyl-2-methoxy-phenyl)ethanoic acid
Formula C9H9BrO3
Molecular weight 245.07
Charge 0
Number of atoms 22
SMILES C(=O)(O)CC1=CC(=CC=C1OC)Br
PubChem CID 555306
CAS RN 70851-62-6
Other names 2-(5-bromo-2-methoxyphenyl)acetic acid • 2-(5-bromo-2-methoxy-phenyl)acetic acid • 2-(5-bromo-2-methoxy-phenyl)ethanoic acid • Oprea1_572105 • 5-Bromo-2-methoxyphenylacetic acid

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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