liothyronine | C15H12I3NO4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LSA9
FormulaC15H12I3NO4
IUPAC InChI Key
AUYYCJSJGJYCDS-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
IUPAC Name
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
Common Nameliothyronine
Canonical SMILES (Daylight)
OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338091
ChemSpider ID5707
ChEMBL ID 1544
PDB hetId T3
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time21:26:05 (hh:mm:ss)

Other conformers for this molecule (1-4 of 4)

Compare All Topologies (5)RMSD Matrix (5)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
310854 C15H12I3NO4 (2S)-2-amino-3-[4-(4 ... 35 0 ATB 26.043 Compare with
304794 C15H12I3NO4 (2S)-2-amino-3-[4-(4 ... 35 0 ATB 30.021 Compare with
338087 C15H12I3NO4 (2S)-2-amino-3-[4-(4 ... 35 0 ATB -1.021 Compare with
33112 C15H12I3NO4 (2S)-2-amino-3-[4-(4 ... 35 0 ATB 31.150 Compare with
Previous Page Next Page

Similar compounds (1-4 of 4)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
338087 C15H12I3NO4 (2S)-2-amino-3-[4-(4 ... 35 0 ATB
33112 C15H12I3NO4 (2S)-2-amino-3-[4-(4 ... 35 0 ATB
310854 C15H12I3NO4 (2S)-2-amino-3-[4-(4 ... 35 0 ATB
304794 C15H12I3NO4 (2S)-2-amino-3-[4-(4 ... 35 0 ATB
Previous Page Next Page

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation