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- ChemComp-QT9: 2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: QT9
NameName: 2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one

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Chemical information

Composition
Formula: C31H34N8O3 / Number of atoms: 76 / Formula weight: 566.653 / Formal charge: 0
Others

8bju

Type: non-polymer / PDB classification: HETAIN / Three letter code: QT9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BJU
History
Create componentNov 14, 2022
Initial releaseMay 31, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccccc1N2N(c3cccc(n3)C(C)(C)O)c4nc(Nc5ccc(cc5)N6CCN(C)CC6)ncc4C2=O
OpenEye OEToolkits 3.1.0.0CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2c6ccccc6OC)O

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1N2N(c3cccc(n3)C(C)(C)O)c4nc(Nc5ccc(cc5)N6CCN(C)CC6)ncc4C2=O
OpenEye OEToolkits 3.1.0.0CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2c6ccccc6OC)O

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InChI

InChI 1.06InChI=1S/C31H34N8O3/c1-31(2,41)26-10-7-11-27(34-26)39-28-23(29(40)38(39)24-8-5-6-9-25(24)42-4)20-32-30(35-28)33-21-12-14-22(15-13-21)37-18-16-36(3)17-19-37/h5-15,20,41H,16-19H2,1-4H3,(H,32,33,35)

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InChIKey

InChI 1.06YRSUINBEIRGTSA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8bju:
HUMAN WEE1 KINASE IN COMPLEX WITH INHIBITOR 1-[6-(1-Hydroxy-1-methyl-ethyl)-pyridin-2-yl]-2-(2-methoxy-phenyl)-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one

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