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- ChemComp-T4A: 3,3',5,5'-TETRAIODOTHYROACETIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: T4A
NameName: 3,3',5,5'-tetraiodothyroacetic acid

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Chemical information

Composition
Formula: C14H8I4O4 / Number of atoms: 30 / Formula weight: 747.829 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: T4A
History
Create componentNov 27, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Metabolights / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)cc(I)c2O
CACTVS 3.341OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
OpenEye OEToolkits 1.5.0c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
OpenEye OEToolkits 1.5.0c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)O

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InChI

InChI 1.03InChI=1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)

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InChIKey

InChI 1.03PPJYSSNKSXAVDB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid
OpenEye OEToolkits 1.5.02-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]ethanoic acid

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PDB entries

Showing all 3 items

PDB-1kgi:
Rat transthyretin (also called prealbumin) complex with 3,3',5,5'-tetraiodothyroacetic acid (t4ac)

PDB-1z7j:
Human transthyretin (also called prealbumin) complex with 3, 3',5,5'-tetraiodothyroacetic acid (t4ac)

PDB-6tsg:
Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG) in complex with TETRAC

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