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- ChemComp-IH5: {3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}ACETIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: IH5
NameName: {3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid
Synonyms: 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYL]ACETIC ACID

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Chemical information

Composition
Formula: C17H16Cl2O4 / Number of atoms: 39 / Formula weight: 355.213 / Formal charge: 0
Others

1nav

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IH5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1NAV
History
Create componentMay 5, 2003
Modify descriptorJun 4, 2011
Modify nameFeb 9, 2012
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / GtoPharmacology / HMDB / 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 12.01Clc2cc(cc(Cl)c2Oc1cc(c(O)cc1)C(C)C)CC(=O)O
CACTVS 3.370CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
OpenEye OEToolkits 1.7.6CC(C)c1cc(ccc1O)Oc2c(cc(cc2Cl)CC(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.370CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
OpenEye OEToolkits 1.7.6CC(C)c1cc(ccc1O)Oc2c(cc(cc2Cl)CC(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)

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InChIKey

InChI 1.03OZYQIQVPUZANTM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{3,5-dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}acetic acid
OpenEye OEToolkits 1.7.62-[3,5-bis(chloranyl)-4-(4-oxidanyl-3-propan-2-yl-phenoxy)phenyl]ethanoic acid

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PDB entries

Showing all 2 items

PDB-1nav:
Thyroid Receptor Alpha in complex with an agonist selective for Thyroid Receptor Beta1

PDB-1nax:
Thyroid receptor beta1 in complex with a beta-selective ligand

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