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- ChemComp-9M9: 7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 9M9
NameName: 7-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine

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Chemical information

Composition
Formula: C17H17N3O / Number of atoms: 38 / Formula weight: 279.336 / Formal charge: 0
Others

5adm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9M9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5adm
History
Create componentAug 21, 2015
Initial releaseOct 28, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CN

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SMILES CANONICAL

CACTVS 3.385NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OCc2ccc3ccc(nc3c2)N)CN

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InChI

InChI 1.03InChI=1S/C17H17N3O/c18-10-12-2-1-3-15(8-12)21-11-13-4-5-14-6-7-17(19)20-16(14)9-13/h1-9H,10-11,18H2,(H2,19,20)

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InChIKey

InChI 1.03ADYDYORVGGQJTJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-[[3-(aminomethyl)phenoxy]methyl]quinolin-2-amine

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PDB entries

Showing all 3 items

PDB-5ad8:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-Aminomethyl)phenoxy)methyl)quinolin-2-amine

PDB-5adm:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-Aminomethyl)phenoxy)methyl)quinolin-2-amine

PDB-5g6m:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-Aminomethyl)phenoxy)methyl)quinolin-2-amine

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