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- ChemComp-M85: 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: M85
NameName: 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine

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Chemical information

Composition
Formula: C18H19N3O / Number of atoms: 41 / Formula weight: 293.363 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: M85 / Ideal coordinates details: Corina
History
Create componentAug 21, 2015
Initial releaseOct 28, 2015
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 3.385CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6CNCc1cccc(c1)OCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
OpenEye OEToolkits 1.7.6CNCc1cccc(c1)OCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C18H19N3O/c1-20-11-13-3-2-4-16(9-13)22-12-14-5-6-15-7-8-18(19)21-17(15)10-14/h2-10,20H,11-12H2,1H3,(H2,19,21)

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InChIKey

InChI 1.03QFZGTQOWVVISDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-5ad7:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-(Methylamino)methyl)phenoxy)methyl)quinolin-2- amine

PDB-5add:
Structure of rat neuronal nitric oxide synthase d597n m336v mutant heme domain in complex with 7-((3-(methylamino)methyl) phenoxy)methyl)quinolin-2-amine

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

PDB-5g6h:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-(Methylamino)methyl)phenoxy)methyl)quinolin-2-amine

PDB-5g6i:
Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with 7-((3-(Methylamino)methyl)phenoxy)methyl)quinolin-2-amine

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