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- ChemComp-PDB: 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: PDB
NameName: 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

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Chemical information

Composition
Formula: C15H12ClF3N4O / Number of atoms: 36 / Formula weight: 356.73 / Formal charge: 0
Others

3k3e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PDB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K3E
History
Create componentOct 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationNov 5, 2013
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 12.01FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccccc3Cl
CACTVS 3.385C[CH](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1

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InChIKey

InChI 1.03FFPXPXOAFQCNBS-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.61-(2-chlorophenyl)-6-[(2R)-3,3,3-tris(fluoranyl)-2-methyl-propyl]-7H-pyrazolo[3,4-d]pyrimidin-4-one

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PDB entries

Showing all 2 items

PDB-3k3e:
Crystal structure of the PDE9A catalytic domain in complex with (R)-BAY73-6691

PDB-3qi3:
Crystal structure of PDE9A(Q453E) in complex with inhibitor BAY73-6691

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