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- ChemComp-OUA: 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: OUA
NameName: 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine

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Chemical information

Composition
Formula: C16H16N4 / Number of atoms: 36 / Formula weight: 264.325 / Formal charge: 0
Others

6pne

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OUA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PNE
History
Create componentJul 3, 2019
Initial releaseApr 29, 2020
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

ACDLabs 12.01Cc3c2ccc(c1cc(CN)cnc1)cc2nc(c3)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3cncc(CN)c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3cc(cnc3)CN)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3cncc(CN)c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3cc(cnc3)CN)N

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InChI

InChI 1.03InChI=1S/C16H16N4/c1-10-4-16(18)20-15-6-12(2-3-14(10)15)13-5-11(7-17)8-19-9-13/h2-6,8-9H,7,17H2,1H3,(H2,18,20)

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InChIKey

InChI 1.03HOBAPTQHAPAEBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine
OpenEye OEToolkits 2.0.77-[5-(aminomethyl)pyridin-3-yl]-4-methyl-quinolin-2-amine

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PDB entries

Showing all 3 items

PDB-6pmz:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine

PDB-6pne:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine

PDB-6pow:
Structure of human endotheial nitric oxide synthase heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine

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