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- ChemComp-AXU: 4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: AXU
NameName: 4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one

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Chemical information

Composition
Formula: C21H17N5O2 / Number of atoms: 45 / Formula weight: 371.392 / Formal charge: 0
Others

6itj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ITJ
History
Create componentDec 5, 2018
Initial releaseOct 23, 2019
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 3.385Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C

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InChI

InChI 1.03InChI=1S/C21H17N5O2/c1-11-8-9-15-14(10-11)12(2)19(28-15)18-16-17(21(27)24-23-20(16)22)25-26(18)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23)(H,24,27)

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InChIKey

InChI 1.03PTWNXRVSEAJTJH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6itj:
Crystal structure of FGFR1 kinase domain in complex with compound 3

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