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- ChemComp-TUE: 7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: TUE
NameName: 7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine

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Chemical information

Composition
Formula: C17H16N4O / Number of atoms: 38 / Formula weight: 292.335 / Formal charge: 0
Others

5adi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TUE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5adi
History
Create componentAug 21, 2015
Initial releaseOct 28, 2015
External linksUniChem / ChemSpider / 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 3.385Nc1ccc2ccc(COc3cncc(CN=C)c3)cc2n1
OpenEye OEToolkits 1.7.6C=NCc1cc(cnc1)OCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(COc3cncc(CN=C)c3)cc2n1
OpenEye OEToolkits 1.7.6C=NCc1cc(cnc1)OCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C17H16N4O/c1-19-8-13-6-15(10-20-9-13)22-11-12-2-3-14-4-5-17(18)21-16(14)7-12/h2-7,9-10H,1,8,11H2,(H2,18,21)

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InChIKey

InChI 1.03JWSPKIZRSASLMF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine

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PDB entries

Showing all 3 items

PDB-5adc:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl) quinolin-2-amine

PDB-5adi:
Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl)quinolin-2- amine

PDB-5g6q:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl) quinolin-2-amine

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