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- ChemComp-PKK: [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzof... -

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Basic information

EntryDatabase: PDB chemical components / ID: PKK
NameName: [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone

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Chemical information

Composition
Formula: C17H12I2O4 / Number of atoms: 35 / Formula weight: 534.084 / Formal charge: 0
Others

8ii3

Type: non-polymer / PDB classification: HETAIN / Three letter code: PKK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8II3
History
Create componentMar 6, 2023
Initial releaseJun 28, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCc1oc2cc(O)ccc2c1C(=O)c3cc(I)c(O)c(I)c3
OpenEye OEToolkits 2.0.7CCc1c(c2ccc(cc2o1)O)C(=O)c3cc(c(c(c3)I)O)I

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SMILES CANONICAL

CACTVS 3.385CCc1oc2cc(O)ccc2c1C(=O)c3cc(I)c(O)c(I)c3
OpenEye OEToolkits 2.0.7CCc1c(c2ccc(cc2o1)O)C(=O)c3cc(c(c(c3)I)O)I

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InChI

InChI 1.06InChI=1S/C17H12I2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3

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InChIKey

InChI 1.06YOSYHCQGAMQBMM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8ii3:
Crystal structure of V30M-TTR in complex with 6-hydroxy BID

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