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- ChemComp-XH8: 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2- -

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Basic information

EntryDatabase: PDB chemical components / ID: XH8
NameName: 7-(((3-(pyridin-3-yl)propyl)amino)methyl)quinolin-2-

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Chemical information

Composition
Formula: C18H20N4 / Number of atoms: 42 / Formula weight: 292.378 / Formal charge: 0
Others

5g6e

Type: non-polymer / PDB classification: HETAIN / Three letter code: XH8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5G6E
History
Create componentJun 18, 2016
Initial releaseSep 21, 2016
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

CACTVS 3.385Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1
OpenEye OEToolkits 1.7.6c1cc(cnc1)CCCNCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1
OpenEye OEToolkits 1.7.6c1cc(cnc1)CCCNCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C18H20N4/c19-18-8-7-16-6-5-15(11-17(16)22-18)13-21-10-2-4-14-3-1-9-20-12-14/h1,3,5-9,11-12,21H,2,4,10,13H2,(H2,19,22)

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InChIKey

InChI 1.03SYLCHGGIDVOGEK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.67-[(3-pyridin-3-ylpropylamino)methyl]quinolin-2-amine

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PDB entries

Showing all 4 items

PDB-5g6e:
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

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

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

PDB-5vv7:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine

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