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- ChemComp-Q10: 6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: Q10
NameName: 6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C16H21N3O2 / Number of atoms: 42 / Formula weight: 287.357 / Formal charge: 0
Others

4jsg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q10 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JSG
History
Create componentMar 28, 2013
Initial releaseAug 7, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O(c2cccc(OCc1nc(N)cc(c1)C)c2)CCCN
CACTVS 3.370Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)OCCCN

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SMILES CANONICAL

CACTVS 3.370Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)OCCCN

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InChI

InChI 1.03InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)

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InChIKey

InChI 1.03USONDHXIUNXLQT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.66-[[3-(3-azanylpropoxy)phenoxy]methyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-4jsg:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((3-(3-aminopropoxy)phenoxy)methyl)-4-methylpyridin-2-amine

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