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- ChemComp-JAR: 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: JAR
NameName: 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C20H25N5O / Number of atoms: 51 / Formula weight: 351.445 / Formal charge: 0
Others

3jsw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JAR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JSW
History
Create componentSep 16, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc3ccccc3)C4
CACTVS 3.352CC(C)n1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4ccccc4
OpenEye OEToolkits 1.7.0CC1CN(CC1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.352CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H]3C)Cc4ccccc4
OpenEye OEToolkits 1.7.0C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C20H25N5O/c1-13(2)25-19-16(9-21-25)20(26)23-18(22-19)17-12-24(10-14(17)3)11-15-7-5-4-6-8-15/h4-9,13-14,17H,10-12H2,1-3H3,(H,22,23,26)/t14-,17-/m1/s1

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InChIKey

InChI 1.03PUGMRQMXTZPAIZ-RHSMWYFYSA-N

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SYSTEMATIC NAME

ACDLabs 11.026-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(propan-2-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 1.6.16-[(1S,3S,4S)-4-methyl-1-(phenylmethyl)pyrrolidin-3-yl]-1-propan-2-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one

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PDB entries

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PDB-3jsw:
Human PDE9 in complex with selective inhibitor

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