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- ChemComp-QU6: ~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyraz... -

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Basic information

EntryDatabase: PDB chemical components / ID: QU6
NameName: ~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

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Chemical information

Composition
Formula: C26H23N7O2 / Number of atoms: 58 / Formula weight: 465.507 / Formal charge: 0
Others

8bom

Type: non-polymer / PDB classification: HETAIN / Three letter code: QU6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BOM
History
Create componentNov 15, 2022
Initial releaseMar 8, 2023
External linksUniChem / ChemSpider / SureChEMBL / 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 3.385COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)c1
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)c1
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)OC

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InChI

InChI 1.06InChI=1S/C26H23N7O2/c1-16-9-10-17(26(34)29-19-7-4-8-20(13-19)35-3)12-22(16)30-24-21-15-28-33(2)25(21)32-23(31-24)18-6-5-11-27-14-18/h4-15H,1-3H3,(H,29,34)(H,30,31,32)

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InChIKey

InChI 1.06AWTFDMFFAXABDI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bom:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 14

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