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- ChemComp-8QK: 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QK
NameName: 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol

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Chemical information

Composition
Formula: C20H13Cl2NO4 / Number of atoms: 40 / Formula weight: 402.228 / Formal charge: 0
Others

5n9k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8QK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N9K
History
Create componentFeb 25, 2017
Initial releaseFeb 28, 2018
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

CACTVS 3.385COc1ccc(cc1)N=Cc2c(O)ccc3c2oc4cc(Cl)c(O)c(Cl)c34
OpenEye OEToolkits 2.0.6COc1ccc(cc1)N=Cc2c(ccc3c2oc4c3c(c(c(c4)Cl)O)Cl)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)N=Cc2c(O)ccc3c2oc4cc(Cl)c(O)c(Cl)c34
OpenEye OEToolkits 2.0.6COc1ccc(cc1)/N=C/c2c(ccc3c2oc4c3c(c(c(c4)Cl)O)Cl)O

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InChI

InChI 1.03InChI=1S/C20H13Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-9,24-25H,1H3/b23-9+

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InChIKey

InChI 1.03UWXKHLVNEQUSFY-NUGSKGIGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol

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PDB entries

Showing all 1 items

PDB-5n9k:
Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF107 (5)

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