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- ChemComp-BK7: 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: BK7
NameName: 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms: RM-1-132

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Chemical information

Composition
Formula: C23H26N6O / Number of atoms: 56 / Formula weight: 402.492 / Formal charge: 0
Others

3sx9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BK7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SX9
History
Create componentJul 27, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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

ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5CCNCC5)N
CACTVS 3.370CCOc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
OpenEye OEToolkits 1.7.2CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N

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SMILES CANONICAL

CACTVS 3.370CCOc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35
OpenEye OEToolkits 1.7.2CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N

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InChI

InChI 1.03InChI=1S/C23H26N6O/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27)

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InChIKey

InChI 1.03DLMBMHOJKBPKLK-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-3sx9:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-132

PDB-4mxa:
CDPK1 from Neospora caninum in complex with inhibitor RM-1-132

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