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- ChemComp-BKJ: 1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: BKJ
NameName: 1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

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Chemical information

Composition
Formula: C26H28N6O2 / Number of atoms: 62 / Formula weight: 456.54 / Formal charge: 0
Others

6alb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ALB
History
Create componentAug 9, 2017
Initial releaseOct 17, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01C6CC(n5c1CCN(C(C)=O)Cc1c(c2cccc3c2cnc(c3)c4cnn(c4)C)n5)CCO6
CACTVS 3.385Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2C3CCOCC3)c4cccc5c4cnc(c5)c6cnn(c6)C)C1

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2C3CCOCC3)c4cccc5c4cnc(c5)c6cnn(c6)C)C1

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InChI

InChI 1.03InChI=1S/C26H28N6O2/c1-17(33)31-9-6-25-23(16-31)26(29-32(25)20-7-10-34-11-8-20)21-5-3-4-18-12-24(27-14-22(18)21)19-13-28-30(2)15-19/h3-5,12-15,20H,6-11,16H2,1-2H3

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InChIKey

InChI 1.03RPDQYBNAJDAGIK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
OpenEye OEToolkits 2.0.61-[3-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

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PDB entries

Showing all 1 items

PDB-6alb:
CREBBP bromodomain in complex with Cpd 30 (1-(3-(3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one)

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