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- ChemComp-M46: 7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: M46
NameName: 7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine

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Chemical information

Composition
Formula: C20H22FN3 / Number of atoms: 46 / Formula weight: 323.407 / Formal charge: 0
Others

4cao

Type: non-polymer / PDB classification: HETAIN / Three letter code: M46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CAO
History
Create componentOct 8, 2013
Initial releaseFeb 19, 2014
Modify descriptorSep 5, 2014
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 12.01Fc1cccc(c1)CCCNCCc2cc3nc(ccc3cc2)N
CACTVS 3.385Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)CCCNCCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)CCCNCCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C20H22FN3/c21-18-5-1-3-15(13-18)4-2-11-23-12-10-16-6-7-17-8-9-20(22)24-19(17)14-16/h1,3,5-9,13-14,23H,2,4,10-12H2,(H2,22,24)

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InChIKey

InChI 1.03ZCQVAHWJMSLTRU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(2-{[3-(3-fluorophenyl)propyl]amino}ethyl)quinolin-2-amine
OpenEye OEToolkits 1.9.27-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine

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PDB entries

Showing all 2 items

PDB-4cao:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(2-(3-(3-Fluorophenyl(propylamino)ethyl))quinolin-2- amine

PDB-4d7h:
Structure of Bacillus subtilis nitric oxide synthase in complex with 7-(2-(3-(3-Fluorophenyl(propylamino)ethyl))quinolin-2- amine

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