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- ChemComp-MPW: 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: MPW
NameName: 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine

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Chemical information

Composition
Formula: C14H14N4O / Number of atoms: 33 / Formula weight: 254.287 / Formal charge: 0
Others

3nw2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MPW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NW2
History
Create componentJul 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / 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 12.01n1cccc2nc(nc12)CCc3nccc(OC)c3
CACTVS 3.370COc1ccnc(CCc2[nH]c3ncccc3n2)c1
OpenEye OEToolkits 1.7.0COc1ccnc(c1)CCc2[nH]c3c(n2)cccn3

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SMILES CANONICAL

CACTVS 3.370COc1ccnc(CCc2[nH]c3ncccc3n2)c1
OpenEye OEToolkits 1.7.0COc1ccnc(c1)CCc2[nH]c3c(n2)cccn3

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InChI

InChI 1.03InChI=1S/C14H14N4O/c1-19-11-6-8-15-10(9-11)4-5-13-17-12-3-2-7-16-14(12)18-13/h2-3,6-9H,4-5H2,1H3,(H,16,17,18)

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InChIKey

InChI 1.03YBOCDKFRGBOOFO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine
OpenEye OEToolkits 1.7.02-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine

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PDB entries

Showing all 1 items

PDB-3nw2:
Novel nanomolar Imidazopyridines as selective Nitric Oxide Synthase (iNOS) inhibitors: SAR and structural insights

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