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- ChemComp-G0E: 4-methyl-3-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: G0E
NameName: 4-methyl-3-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

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Chemical information

Composition
Formula: C25H19F3N8O / Number of atoms: 56 / Formula weight: 504.467 / Formal charge: 0
Others

6hew

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G0E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HEW
History
Create componentAug 20, 2018
Initial releaseAug 28, 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 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cncnc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cncnc4)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)c5cncnc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cncnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-18-5-3-4-17(9-18)25(26,27)28)8-20(14)33-22-19-12-31-36(2)23(19)35-21(34-22)16-10-29-13-30-11-16/h3-13H,1-2H3,(H,32,37)(H,33,34,35)

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InChIKey

InChI 1.03QRWLLJMNPVOXLQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6hew:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT069

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