Package name: (2S)-2-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid

Package ID: 2431
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:35
Modified at 2016-09-03 23:09:35

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 23:09:35 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology T44-ion-1.itp 6ab47d98cdd8150bd85a98234125a91fe20fdae4
Structure T44-ion-1.pdb f962a7eec5d384e75dfc3ac3cd08585da04fdd37

Compound details
Ligand code T44
Molecule identifier 63CE0C32EB609CAB
Displayed name (2S)-2-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid
Formula C15H11I4NO4
Molecular weight 776.87
Charge 0
Number of atoms 35
SMILES [C@@H]([NH3+])(C(=O)[O-])CC2=CC(=C(OC1=CC(=C(O)C(=C1)I)I)C(=C2)I)I
PubChem CID 5819
CAS RN 51-48-9
Other names

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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