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- ChemComp-4HY: [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 4HY
NameName: [4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-acetic acid
Commenthormone*YM

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Chemical information

Composition
Formula: C14H9I3O4 / Number of atoms: 30 / Formula weight: 621.932 / Formal charge: 0
Others

1nq0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4HY / Model coordinates PDB-ID: 1NQ0
History
Create componentJan 24, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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)ccc2O
CACTVS 3.341OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O

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InChI

InChI 1.03InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)

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InChIKey

InChI 1.03UOWZUVNAGUAEQC-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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