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- ChemComp-R3L: 4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: R3L
NameName: 4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

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Chemical information

Composition
Formula: C26H23N7O / Number of atoms: 57 / Formula weight: 449.507 / Formal charge: 0
Others

8bof

Type: non-polymer / PDB classification: HETAIN / Three letter code: R3L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BOF
History
Create componentNov 23, 2022
Initial releaseMar 8, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)NC(=O)c2ccc(c(c2)Nc3c4cnn(c4nc(n3)c5cccnc5)C)C

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SMILES CANONICAL

CACTVS 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(C)c4)nc(nc12)c5cccnc5
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1)NC(=O)c2ccc(c(c2)Nc3c4cnn(c4nc(n3)c5cccnc5)C)C

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InChI

InChI 1.06InChI=1S/C26H23N7O/c1-16-6-4-8-20(12-16)29-26(34)18-10-9-17(2)22(13-18)30-24-21-15-28-33(3)25(21)32-23(31-24)19-7-5-11-27-14-19/h4-15H,1-3H3,(H,29,34)(H,30,31,32)

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InChIKey

InChI 1.06BZJAAQAQRWJHJG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bof:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 12

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