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- ChemComp-540: 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 540
NameName: 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline

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Chemical information

Composition
Formula: C19H17FN4O / Number of atoms: 42 / Formula weight: 336.363 / Formal charge: 0
Others

3sn7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 540 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SN7
History
Create componentJul 11, 2011
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 12.01Fc4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(OC)c4
CACTVS 3.370COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C
OpenEye OEToolkits 1.7.2Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C

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SMILES CANONICAL

CACTVS 3.370COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C
OpenEye OEToolkits 1.7.2Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C

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InChI

InChI 1.03InChI=1S/C19H17FN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(24(18)19)7-13(20)8-16(17)25-4/h5-9H,1-4H3

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InChIKey

InChI 1.03JGRMMBRYUDVUAI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline
OpenEye OEToolkits 1.7.28-fluoranyl-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline

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PDB entries

Showing all 1 items

PDB-3sn7:
Highly Potent, Selective, and Orally Active Phosphodiestarase 10A Inhibitors

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