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- ChemComp-G0Q: ~{N}-(3-chlorophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: G0Q
NameName: ~{N}-(3-chlorophenyl)-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: C25H20ClN7O / Number of atoms: 54 / Formula weight: 469.926 / Formal charge: 0
Others

6het

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G0Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HET
History
Create componentAug 21, 2018
Initial releaseAug 28, 2019
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 3.385Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C25H20ClN7O/c1-15-8-9-16(25(34)29-19-7-3-6-18(26)12-19)11-21(15)30-23-20-14-28-33(2)24(20)32-22(31-23)17-5-4-10-27-13-17/h3-14H,1-2H3,(H,29,34)(H,30,31,32)

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InChIKey

InChI 1.03VGMNSQKPXFXZPZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6het:
Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative AT055

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