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- ChemComp-RQU: ~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: RQU
NameName: ~{N}-[2-(2-methoxyphenyl)ethyl]-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanamide

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Chemical information

Composition
Formula: C31H34N8O2 / Number of atoms: 75 / Formula weight: 550.654 / Formal charge: 0
Others

8bur

Type: non-polymer / PDB classification: HETAIN / Three letter code: RQU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BUR
History
Create componentDec 6, 2022
Other modificationSep 8, 2023
Initial releaseSep 13, 2023
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 3.385COc1ccccc1CCNC(=O)CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)c5n2
OpenEye OEToolkits 2.0.7CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)NCC(=O)NCCc5ccccc5OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1CCNC(=O)CNc2nc(NCc3ccc(cc3)c4ccccn4)c5ncn(C(C)C)c5n2
OpenEye OEToolkits 2.0.7CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)NCC(=O)NCCc5ccccc5OC

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InChI

InChI 1.06InChI=1S/C31H34N8O2/c1-21(2)39-20-36-28-29(34-18-22-11-13-23(14-12-22)25-9-6-7-16-32-25)37-31(38-30(28)39)35-19-27(40)33-17-15-24-8-4-5-10-26(24)41-3/h4-14,16,20-21H,15,17-19H2,1-3H3,(H,33,40)(H2,34,35,37,38)

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InChIKey

InChI 1.06FAZBCDJEMSESAO-UHFFFAOYSA-N

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PDB entries

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PDB-8bur:
Structure of DDB1 bound to DS50-engaged CDK12-cyclin K

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