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- ChemComp-K0N: (~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: K0N
NameName: (~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

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Chemical information

Composition
Formula: C17H18N4O3S / Number of atoms: 43 / Formula weight: 358.415 / Formal charge: 0
Others

6rcm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K0N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RCM
History
Create componentApr 11, 2019
Initial releaseApr 8, 2020
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 3.385COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1nnc(s1)NC(=O)C(=Cc2ccc(c(c2)OC)O)C#N

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1nnc(s1)NC(=O)/C(=C/c2ccc(c(c2)OC)O)/C#N

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InChI

InChI 1.03InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+

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InChIKey

InChI 1.03QETDAIRBSSGKBC-YRNVUSSQSA-N

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PDB entries

Showing all 1 items

PDB-6rcm:
Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 3

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