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- ChemComp-IIH: 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol -

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Basic information

EntryDatabase: PDB chemical components / ID: IIH
NameName: 4-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol
Synonyms: 2-(3,5-Diiodo-4-hydroxyphenyl)-7-chlorobenzoxazole

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Chemical information

Composition
Formula: C13H6ClI2NO2 / Number of atoms: 25 / Formula weight: 497.454 / Formal charge: 0
Others

3mld
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IIH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MLD
History
Create componentApr 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseJun 28, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01Ic3cc(c1nc2cccc(Cl)c2o1)cc(I)c3O
CACTVS 3.370Oc1c(I)cc(cc1I)c2oc3c(Cl)cccc3n2
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)Cl)oc(n2)c3cc(c(c(c3)I)O)I

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SMILES CANONICAL

CACTVS 3.370Oc1c(I)cc(cc1I)c2oc3c(Cl)cccc3n2
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)Cl)oc(n2)c3cc(c(c(c3)I)O)I

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InChI

InChI 1.03InChI=1S/C13H6ClI2NO2/c14-7-2-1-3-10-12(7)19-13(17-10)6-4-8(15)11(18)9(16)5-6/h1-5,18H

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InChIKey

InChI 1.03VVINERCPKRFEOL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodophenol
OpenEye OEToolkits 1.7.04-(7-chloro-1,3-benzoxazol-2-yl)-2,6-diiodo-phenol

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Structure of transthyretin in complex with the kinetic stabilizer 201

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