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- ChemComp-0CV: 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: 0CV
NameName: 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline

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Chemical information

Composition
Formula: C17H21N5O / Number of atoms: 44 / Formula weight: 311.382 / Formal charge: 0
Others

3uuo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0CV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UUO
History
Create componentDec 9, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C
CACTVS 3.370COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)OC

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InChI

InChI 1.03InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)

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InChIKey

InChI 1.03LRBQTFPUUPFJQW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
OpenEye OEToolkits 1.7.66-methoxy-3,8-dimethyl-4-piperazin-1-yl-1H-pyrazolo[3,4-b]quinoline

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PDB entries

Showing all 1 items

PDB-3uuo:
The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia

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