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- ChemComp-546: 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 546
NameName: 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine

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Chemical information

Composition
Formula: C18H17N5O / Number of atoms: 41 / Formula weight: 319.36 / Formal charge: 0
Others

3sni

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 546 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SNI
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 12.01n2c1c(nc(OC)cc1)n4c(c2C)c(nc4c3c(ccnc3)C)C
CACTVS 3.370COc1ccc2nc(C)c3n(c2n1)c(nc3C)c4cnccc4C
OpenEye OEToolkits 1.7.2Cc1ccncc1c2nc(c3n2c4c(ccc(n4)OC)nc3C)C

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SMILES CANONICAL

CACTVS 3.370COc1ccc2nc(C)c3n(c2n1)c(nc3C)c4cnccc4C
OpenEye OEToolkits 1.7.2Cc1ccncc1c2nc(c3n2c4c(ccc(n4)OC)nc3C)C

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InChI

InChI 1.03InChI=1S/C18H17N5O/c1-10-7-8-19-9-13(10)17-21-12(3)16-11(2)20-14-5-6-15(24-4)22-18(14)23(16)17/h5-9H,1-4H3

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InChIKey

InChI 1.03VAYNYSLGOOSRMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine

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PDB entries

Showing all 1 items

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

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