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- ChemComp-R0X: ~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: R0X
NameName: ~{N}-(3,5-dimethoxyphenyl)-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: C27H25N7O3 / Number of atoms: 62 / Formula weight: 495.533 / Formal charge: 0
Others

8bok

Type: non-polymer / PDB classification: HETAIN / Three letter code: R0X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BOK
History
Create componentNov 21, 2022
Initial releaseMar 8, 2023
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 3.385COc1cc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(OC)c1
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(NC(=O)c2ccc(C)c(Nc3nc(nc4n(C)ncc34)c5cccnc5)c2)cc(OC)c1
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)OC)OC

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InChI

InChI 1.06InChI=1S/C27H25N7O3/c1-16-7-8-17(27(35)30-19-11-20(36-3)13-21(12-19)37-4)10-23(16)31-25-22-15-29-34(2)26(22)33-24(32-25)18-6-5-9-28-14-18/h5-15H,1-4H3,(H,30,35)(H,31,32,33)

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InChIKey

InChI 1.06QUSRKKAMVTXFME-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bok:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 11

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