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- ChemComp-PIH: iodobenzene -

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Basic information

EntryDatabase: PDB chemical components / ID: PIH
NameName: iodobenzene

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Chemical information

Composition
Formula: C6H5I / Number of atoms: 12 / Formula weight: 204.008 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PIH
History
Create componentJul 13, 2000
Modify descriptorJun 4, 2011
Modify nameJan 5, 2021
External linksUniChem / ChemSpider / 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 10.04Ic1ccccc1
CACTVS 3.341Ic1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)I

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SMILES CANONICAL

CACTVS 3.341Ic1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)I

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InChI

InChI 1.03InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

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InChIKey

InChI 1.03SNHMUERNLJLMHN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04iodobenzene
OpenEye OEToolkits 1.5.0iodobenzene

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PDB entries

Showing all 6 items

PDB-1uo4:
Structure Based Engineering of Internal Molecular Surfaces Of Four Helix Bundles

PDB-1uo5:
Structure Based Engineering of Internal Molecular Surfaces Of Four Helix Bundles

PDB-3dn4:
Iodobenzene binding in the hydrophobic cavity of T4 lysozyme L99A mutant

PDB-3dna:
Iodobenzene binding in the hydrophobic cavity of T4 lysozyme L99A mutant (seleno version)

PDB-7l3b:
T4 Lysozyme L99A - iodobenzene - RT

PDB-7tml:
Porous framework formed by assembly of a bipyridyl-conjugated helical peptide

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