Package name: 2-Hydroxy-3,5-diiodobenzoic acid

Package ID: 1209
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:44
Modified at 2016-09-03 23:06:44

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 23:06:44 | Modified at 2016-09-03 23:06:44 | [download zip]
Type Description Hash (SHA1)
Topology DIU-neutral.itp da7764a69c29c99447d6b2cf6d2e7c02c29d8933
Structure DIU-neutral.pdb 8b323487fcf2b599ccabeb9d91d491f520bc7617

Compound details
Ligand code DIU
Molecule identifier 7D2549758F065A73
Displayed name 2-Hydroxy-3,5-diiodobenzoic acid
Canonical IUPAC name 3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
Formula C7H4I2O3
Molecular weight 389.92
Charge 0
Number of atoms 16
SMILES OC(=O)C1=C(O)C(=CC(=C1)I)I
PubChem CID 8631
CAS RN 133-91-5
Other names 2-Hydroxy-3,5-diiodobenzoic acid • 2-HYDROXY-3,5-DIIODO-BENZOIC ACID • 1321-04-6 • 133-91-5 • AI3-33355 • BRN 2615358 • Benzoic acid, 3,5-diiodo-2-hydroxy- • EINECS 205-124-0 • NSC 6303 • AIDS-018052 • AIDS018052 • InChI=1/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12 • D124001_ALDRICH • 2-Hydroxy-3,5-diiodobenzenecarboxylic acid • 2-Hydroxy-3,5-diiodobenzoate • 3,5-Diiodo-2-hydroxybenzoic acid • 3,5-Diiodosalicylate • 3,5-Diiodosalicylic acid • Benzoic acid, 2-hydroxy-3,5-diiodo- • NSC6303 • Salicylic acid, 3,5-diiodo- • WLN: QVR BQ CI EI • DIU • AE-473/30685033 • DIIODOSALICYLIC ACID • STK301498

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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