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- ChemComp-KA0: 6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{H}... -

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Basic information

EntryDatabase: PDB chemical components / ID: KA0
NameName: 6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-~{tert}-butyl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C18H21N5O3 / Number of atoms: 47 / Formula weight: 355.391 / Formal charge: 0
Others

7zwx

Type: non-polymer / PDB classification: HETAIN / Three letter code: KA0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZWX
History
Create componentMay 23, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 16, 2022
Modify coordinatesDec 23, 2022
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 3.385CN(Cc1ccc2OCOc2c1)C3=Nc4n(ncc4C(=O)N3)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)n1c2c(cn1)C(=O)NC(=N2)N(C)Cc3ccc4c(c3)OCO4

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc2OCOc2c1)C3=Nc4n(ncc4C(=O)N3)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)n1c2c(cn1)C(=O)NC(=N2)N(C)Cc3ccc4c(c3)OCO4

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InChI

InChI 1.06InChI=1S/C18H21N5O3/c1-18(2,3)23-15-12(8-19-23)16(24)21-17(20-15)22(4)9-11-5-6-13-14(7-11)26-10-25-13/h5-8H,9-10H2,1-4H3,(H,20,21,24)

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InChIKey

InChI 1.06HNJXZNHWBQNLOM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zwx:
Crystal structure of human BCL6 BTB domain in complex with compound 19

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