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- ChemComp-RH8: ~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: RH8
NameName: ~{N}-[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine

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Chemical information

Composition
Formula: C21H21FN8 / Number of atoms: 51 / Formula weight: 404.443 / Formal charge: 0
Others

7ak3

Type: non-polymer / PDB classification: HETAIN / Three letter code: RH8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AK3
History
Create componentSep 29, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2F
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2F)Nc3nccc(n3)c4cnn5c4cccn5

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnn5ncccc45)cc2F
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2F)Nc3nccc(n3)c4cnn5c4cccn5

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InChI

InChI 1.03InChI=1S/C21H21FN8/c1-28-9-11-29(12-10-28)20-5-4-15(13-17(20)22)26-21-23-8-6-18(27-21)16-14-25-30-19(16)3-2-7-24-30/h2-8,13-14H,9-12H2,1H3,(H,23,26,27)

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InChIKey

InChI 1.03YKOSORGDWOWAJE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ak3:
CLK1 bound with CAF052

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