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- ChemComp-JWQ: (~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoro... -

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Basic information

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

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Chemical information

Composition
Formula: C14H9F3N4O3S / Number of atoms: 34 / Formula weight: 370.306 / Formal charge: 0
Others

6rb1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JWQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RB1
History
Create componentApr 9, 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(F)(F)F
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C=C(C#N)C(=O)Nc2nnc(s2)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(F)(F)F
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2nnc(s2)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+

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InChIKey

InChI 1.03OVZPTQXGZKJHGH-XBXARRHUSA-N

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PDB entries

Showing all 1 items

PDB-6rb1:
Human protein kinase CK2 alpha in complex with 2-cyano-2-propenamide compound 1

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