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- ChemComp-KC5: (4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene... -

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Basic information

EntryDatabase: PDB chemical components / ID: KC5
NameName: (4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one

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Chemical information

Composition
Formula: C20H15Cl2NO4 / Number of atoms: 42 / Formula weight: 404.243 / Formal charge: 0
Others

5n9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KC5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N9N
History
Create componentMay 11, 2019
Initial releaseMay 22, 2019
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385COc1ccc(NC=C2C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NC=C2c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(N\C=C2/C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N/C=C\2/c3c(c4c(o3)cc(c(c4Cl)O)Cl)CCC2=O

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InChI

InChI 1.03InChI=1S/C20H15Cl2NO4/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/h2-5,8-9,23,25H,6-7H2,1H3/b13-9+

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InChIKey

InChI 1.03GOSOFAONCKLXHN-UKTHLTGXSA-N

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PDB entries

Showing all 1 items

PDB-5n9n:
Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF85 (4a)

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