Package name: (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

Package ID: 2525
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-neutral.itp cf08ef45bf6f08f92196ff2a04864a14f4d347ae
Structure TYI-neutral.pdb e008b3e2f9a8c2c5ffa3ffa17be383a215befc98

Compound details
Ligand code TYI
Molecule identifier 61D2C0A1F3CF35EB
Displayed name (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
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 N[C@H](C(=O)O)CC1=CC(=C(O)C(=C1)I)I
PubChem CID 9305
CAS RN 66-02-4
Other names (2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid • (2S)-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid • (2S)-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propionic acid • 300-39-0 • 66-02-4 • Tyrosine, 3,5-diiodo-, L- (8CI) • NCGC00163111-01 • D0754_SIGMA • MLS000028503 • Spectrum5_001996 • CHEBI:15768 • 3,5-Diiodo-L-tyrosine dihydrate • ST5186943 • 3,5-Diiodo-L-tyrosine • 3,5-Diiodotyrosine • C01060 • L-Diiodotyrosine • 38130_FLUKA • SMR000058274 • 3,5-DIIODOTYROSINE (L) • DIT (amino acid) • EINECS 206-092-0 • NSC 4143

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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