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- ChemComp-M87: 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: M87
NameName: 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine

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Chemical information

Composition
Formula: C18H18FN3 / Number of atoms: 40 / Formula weight: 295.354 / Formal charge: 0
Others

4cam

Type: non-polymer / PDB classification: HETAIN / Three letter code: M87 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CAM
History
Create componentOct 8, 2013
Initial releaseFeb 19, 2014
Other modificationApr 28, 2014
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

ACDLabs 12.01Fc1cccc(c1)CCNCc2cc3nc(ccc3cc2)N
CACTVS 3.385Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(CNCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C18H18FN3/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14/h1-7,10-11,21H,8-9,12H2,(H2,20,22)

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InChIKey

InChI 1.03YXSBPQQVHVXHJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-({[2-(3-fluorophenyl)ethyl]amino}methyl)quinolin-2-amine
OpenEye OEToolkits 1.7.67-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine

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PDB entries

Showing all 3 items

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

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

PDB-5g67:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-Fluorophenethylamino)methyl)quinolin-2-amine

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