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- ChemComp-IO3: IOPHENOXIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: IO3
NameName: iophenoxic acid

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Chemical information

Composition
Formula: C11H11I3O3 / Number of atoms: 28 / Formula weight: 571.917 / Formal charge: 0
Others

2ydf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IO3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YDF
History
Create componentMar 21, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01Ic1c(c(I)c(O)c(I)c1)CC(C(=O)O)CC
CACTVS 3.370CC[CH](Cc1c(I)cc(I)c(O)c1I)C(O)=O
OpenEye OEToolkits 1.7.0CCC(Cc1c(cc(c(c1I)O)I)I)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(O)=O
OpenEye OEToolkits 1.7.0CC[C@@H](Cc1c(cc(c(c1I)O)I)I)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)/t5-/m0/s1

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InChIKey

InChI 1.03GOIQOQCNFWYSTQ-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(3-hydroxy-2,4,6-triiodobenzyl)butanoic acid
OpenEye OEToolkits 1.7.0(2S)-2-[(3-hydroxy-2,4,6-triiodo-phenyl)methyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-2ydf:
HUMAN SERUM ALBUMIN COMPLEXED WITH IOPHENOXIC ACID

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