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- ChemComp-OSJ: 7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: OSJ
NameName: 7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine

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Chemical information

Composition
Formula: C19H21N3O / Number of atoms: 44 / Formula weight: 307.39 / Formal charge: 0
Others

6pnf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OSJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PNF
History
Create componentJul 3, 2019
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01NCc1cc(ccc1OCC)c2ccc3c(c2)nc(cc3C)N
CACTVS 3.385CCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C

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InChI

InChI 1.03InChI=1S/C19H21N3O/c1-3-23-18-7-5-13(9-15(18)11-20)14-4-6-16-12(2)8-19(21)22-17(16)10-14/h4-10H,3,11,20H2,1-2H3,(H2,21,22)

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InChIKey

InChI 1.03AGWWSGQCTLAMKS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine
OpenEye OEToolkits 2.0.77-[3-(aminomethyl)-4-ethoxy-phenyl]-4-methyl-quinolin-2-amine

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PDB entries

Showing all 3 items

PDB-6pn0:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine

PDB-6pnf:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine

PDB-6pox:
Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine

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