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- ChemComp-PKB: 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trif... -

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Basic information

EntryDatabase: PDB chemical components / ID: PKB
NameName: 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

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Chemical information

Composition
Formula: C20H17F3N6O2 / Number of atoms: 48 / Formula weight: 430.383 / Formal charge: 0
Others

6yth
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: PKB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YTH
History
Create componentApr 24, 2020
Initial releaseJul 15, 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 3.385CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1
OpenEye OEToolkits 2.0.7CCOc1ccc2c(cnn2n1)c3ccnc(n3)Nc4cc(cc(c4)OC)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1
OpenEye OEToolkits 2.0.7CCOc1ccc2c(cnn2n1)c3ccnc(n3)Nc4cc(cc(c4)OC)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H17F3N6O2/c1-3-31-18-5-4-17-15(11-25-29(17)28-18)16-6-7-24-19(27-16)26-13-8-12(20(21,22)23)9-14(10-13)30-2/h4-11H,3H2,1-2H3,(H,24,26,27)

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InChIKey

InChI 1.03FXUBIYKZSFWJQZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zln:
CLK1 bound with GW807982X (Cpd 8)

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