Package name: 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid

Package ID: 634
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:27
Modified at 2016-09-03 23:05:27

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 23:05:27 | Modified at 2016-09-03 23:05:27 | [download zip]
Type Description Hash (SHA1)
Topology 4HY-neutral.itp a550ecd10041d8fca6512d44b99a04f6100241c3
Structure 4HY-neutral.pdb 6ff4323c785ac839b7fe26e4a7604d48f3e6838f

Compound details
Ligand code 4HY
Molecule identifier 21ED3622A70E8FA9
Displayed name 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid
Canonical IUPAC name 2-[3,5-bis(iodanyl)-4-(3-iodanyl-4-oxidanyl-phenoxy)phenyl]ethanoic acid
Formula C14H9I3O4
Molecular weight 621.94
Charge 0
Number of atoms 30
SMILES OC(=O)CC2=CC(=C(OC1=CC=C(O)C(=C1)I)C(=C2)I)I
PubChem CID 5803
CAS RN 51-24-1
Other names 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetic acid • 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid • 2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]ethanoic acid • MLS000028613 • SMR000058684 • Prestwick_439 • Tiratricol, 3,3prime,5-triiodothyroacetic acid • BSPBio_000183 • Prestwick0_000202 • BPBio1_000203 • Prestwick3_000202 • SPBio_002104 • 4HY • [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID • CAS-51-24-1 • NCGC00016227-01 • Prestwick2_000202 • 3,3′,5-Triiodothyroacetic acid • 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenylacetic acid • T7650_SIGMA • (4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodophenyl)acetic acid • 3prime,3,5-Triiodothyroacetic acid • 3,3prime,5-TRIIODOTHYROACETIC ACID • 4-(4-Hydroxy-3-iodophenoxy)-3,5-diiodobenzeneacetic acid • EINECS 200-086-1 • Tiratricol • Tiratricol [INN] • Tiratricolum [INN-Latin] • Triiodothyroacetic acid • Prestwick1_000202

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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