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- ChemComp-M62: 7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: M62
NameName: 7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine

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Chemical information

Composition
Formula: C16H14FN3 / Number of atoms: 34 / Formula weight: 267.301 / Formal charge: 0
Others

5vuv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M62 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VUV
History
Create componentMay 23, 2017
Initial releaseAug 16, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01n1c2c(ccc1N)ccc(c2)CNc3cc(ccc3)F
CACTVS 3.385Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)NCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)NCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C16H14FN3/c17-13-2-1-3-14(9-13)19-10-11-4-5-12-6-7-16(18)20-15(12)8-11/h1-9,19H,10H2,(H2,18,20)

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InChIKey

InChI 1.03UVVDQBVYPPCDJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
OpenEye OEToolkits 2.0.67-[[(3-fluorophenyl)amino]methyl]quinolin-2-amine

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PDB entries

Showing all 2 items

PDB-5vui:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-Fluorophenyl)amino)methyl)quinolin-2-amine Dihydrochloride

PDB-5vuv:
Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-Fluorophenyl)amino)methyl)quinolin-2-amine Dihydrochloride

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