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- ChemComp-9P4: 7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 9P4
NameName: 7-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine

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Chemical information

Composition
Formula: C18H19FN4 / Number of atoms: 42 / Formula weight: 310.369 / Formal charge: 0
Others

5vup

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9P4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VUP
History
Create componentMay 24, 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 12.01Fc1cncc(c1)CCCNCc2cc3nc(ccc3cc2)N
CACTVS 3.385Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1
OpenEye OEToolkits 2.0.6c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(CNCCCc3cncc(F)c3)cc2n1
OpenEye OEToolkits 2.0.6c1cc(cc2c1ccc(n2)N)CNCCCc3cc(cnc3)F

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InChI

InChI 1.03InChI=1S/C18H19FN4/c19-16-8-13(11-22-12-16)2-1-7-21-10-14-3-4-15-5-6-18(20)23-17(15)9-14/h3-6,8-9,11-12,21H,1-2,7,10H2,(H2,20,23)

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InChIKey

InChI 1.03GIUCGMWNASMMOJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-({[3-(5-fluoropyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
OpenEye OEToolkits 2.0.67-[[3-(5-fluoranylpyridin-3-yl)propylamino]methyl]quinolin-2-amine

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PDB entries

Showing all 2 items

PDB-5vup:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-(5-Fluoropyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

PDB-5vv2:
Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(5-Fluoropyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

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