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- ChemComp-548: 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 548
NameName: 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline

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Chemical information

Composition
Formula: C19H14ClF3N4 / Number of atoms: 41 / Formula weight: 390.789 / Formal charge: 0
Others

3snl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 548 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SNL
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 12.01FC(F)(F)c4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(Cl)c4
CACTVS 3.370Cc1cnccc1c2nc(C)c3n2c4cc(cc(Cl)c4nc3C)C(F)(F)F
OpenEye OEToolkits 1.7.2Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)Cl)C(F)(F)F)C

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SMILES CANONICAL

CACTVS 3.370Cc1cnccc1c2nc(C)c3n2c4cc(cc(Cl)c4nc3C)C(F)(F)F
OpenEye OEToolkits 1.7.2Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)Cl)C(F)(F)F)C

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InChI

InChI 1.03InChI=1S/C19H14ClF3N4/c1-9-8-24-5-4-13(9)18-26-11(3)17-10(2)25-16-14(20)6-12(19(21,22)23)7-15(16)27(17)18/h4-8H,1-3H3

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InChIKey

InChI 1.03SCPJKGGAIWBYON-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline
OpenEye OEToolkits 1.7.26-chloranyl-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline

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PDB entries

Showing all 1 items

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

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