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- ChemComp-M48: 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: M48
NameName: 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine

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Chemical information

Composition
Formula: C19H20FN3 / Number of atoms: 43 / Formula weight: 309.381 / Formal charge: 0
Others

4cdt

Type: non-polymer / PDB classification: HETAIN / Three letter code: M48 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CDT
History
Create componentNov 5, 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)CCNCCc2cc3nc(ccc3cc2)N
CACTVS 3.385Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23)

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InChIKey

InChI 1.03UAVGQDSBRIPETE-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

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

PDB-4cft:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-((3-Fluorophenethylamino)ethyl)quinolin-2-amine

PDB-5g6a:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-Fluorophenethylamino)ethyl)quinolin-2-amine

PDB-5g6b:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with two molecules of 7-((3-Fluorophenethylamino)ethyl)quinolin-2-amine

PDB-5g6c:
Structure of Bacillus subtilis Nitric Oxide Synthase I218V in complex with 7-((3-Fluorophenethylamino)ethyl)quinolin-2-amine

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