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- ChemComp-WZ8: 2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: WZ8
NameName: 2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

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Chemical information

Composition
Formula: C23H28N8O / Number of atoms: 60 / Formula weight: 432.521 / Formal charge: 0
Others

8p4z

Type: non-polymer / PDB classification: HETAIN / Three letter code: WZ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8P4Z
History
Create componentMay 24, 2023
Modify nameMay 31, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[CH]5CCCNC5)nc12
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)OC5CCCNC5

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[C@@H]5CCCNC5)nc12
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)O[C@@H]5CCCNC5

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InChI

InChI 1.06InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)/t18-/m1/s1

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InChIKey

InChI 1.06LSGRZENCFIIHNV-GOSISDBHSA-N

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PDB entries

Showing all 1 items

PDB-8p4z:
Crystal structure of the human CDK7 kinase domain in complex with LDC4297

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