Package name: (2S)-2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate

Package ID: 2524
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:49
Modified at 2016-09-03 23:09:49

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 23:09:49 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TYI-ion-1.itp 37ed849bc7ad47890e77d7b3d2be08cd8102926b
Structure TYI-ion-1.pdb 795a32da59d82f68fac73bda6476763a9a80b253

Compound details
Ligand code TYI
Molecule identifier 0AE418911023FFE2
Displayed name (2S)-2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
Canonical IUPAC name (2S)-2-azanyl-3-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]propanoic acid
Formula C9H9I2NO3
Molecular weight 432.98
Charge 0
Number of atoms 24
SMILES [C@@H]([NH3+])(C(=O)[O-])CC1=CC(=C(O)C(=C1)I)I
PubChem CID 9305
CAS RN 300-39-0
Other names (2S)-2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate • (2S)-2-azaniumyl-3-(4-hydroxy-3,5-diiodo-phenyl)propanoate • (2S)-2-ammonio-3-(4-hydroxy-3,5-diiodophenyl)propanoate • (2S)-2-ammonio-3-(4-hydroxy-3,5-diiodo-phenyl)propionate • ZINC03861723

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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