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- ChemComp-D8H: 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-methylpyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: D8H
NameName: 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine

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Chemical information

Composition
Formula: C17H24N4O / Number of atoms: 46 / Formula weight: 300.399 / Formal charge: 0
Others

5fvo

Type: non-polymer / PDB classification: HETAIN / Three letter code: D8H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FVO
History
Create componentFeb 10, 2016
Initial releaseApr 20, 2016
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

CACTVS 3.385COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)NCCCOC

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SMILES CANONICAL

CACTVS 3.385COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)NCCCOC

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InChI

InChI 1.03InChI=1S/C17H24N4O/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-19-11-14)20-6-3-7-22-2/h8-12,20H,3-7H2,1-2H3,(H2,18,21)

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InChIKey

InChI 1.03DFYOVMPZILDHIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.66-[2-[5-(3-methoxypropylamino)pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-5fvo:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2-(5-(3-methoxypropylamino)pyridin-3-yl)ethyl)-4- methylpyridin-2-amine

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