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- ChemComp-BK4: 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: BK4
NameName: 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms: RM-1-87

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Chemical information

Composition
Formula: C19H19N5O / Number of atoms: 44 / Formula weight: 333.387 / Formal charge: 0
Others

3t3v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BK4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T3V
History
Create componentJul 27, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)C(C)C)N
CACTVS 3.370COc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
OpenEye OEToolkits 1.7.2CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OC)c(ncn2)N

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SMILES CANONICAL

CACTVS 3.370COc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
OpenEye OEToolkits 1.7.2CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OC)c(ncn2)N

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InChI

InChI 1.03InChI=1S/C19H19N5O/c1-11(2)24-19-16(18(20)21-10-22-19)17(23-24)14-5-4-13-9-15(25-3)7-6-12(13)8-14/h4-11H,1-3H3,(H2,20,21,22)

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InChIKey

InChI 1.03YTSDNPLOCDVGNB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.23-(6-methoxynaphthalen-2-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-3t3v:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-87

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