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- ChemComp-DXH: 4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-y... -

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Basic information

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

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Chemical information

Composition
Formula: C26H20F3N7O / Number of atoms: 57 / Formula weight: 503.479 / Formal charge: 0
Others

6fnf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DXH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FNF
History
Create componentFeb 5, 2018
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(c4)C(F)(F)F)nc(nc12)c5cccnc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)

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InChIKey

InChI 1.03ZCCPLJOKGAACRT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

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PDB entries

Showing all 2 items

PDB-6fnf:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with NVP-BHG712

PDB-6fni:
Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with NVP-BHG712

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