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- ChemComp-P64: 7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: P64
NameName: 7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine

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Chemical information

Composition
Formula: C20H24N4 / Number of atoms: 48 / Formula weight: 320.431 / Formal charge: 0
Others

5vuy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P64 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5VUY
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 12.01CN(c1ccc(cc1)CCNCc2cc3c(cc2)ccc(N)n3)C
CACTVS 3.385CN(C)c1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)CCNCc2ccc3ccc(nc3c2)N

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(CCNCc2ccc3ccc(N)nc3c2)cc1
OpenEye OEToolkits 2.0.6CN(C)c1ccc(cc1)CCNCc2ccc3ccc(nc3c2)N

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InChI

InChI 1.03InChI=1S/C20H24N4/c1-24(2)18-8-4-15(5-9-18)11-12-22-14-16-3-6-17-7-10-20(21)23-19(17)13-16/h3-10,13,22H,11-12,14H2,1-2H3,(H2,21,23)

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InChIKey

InChI 1.03SYHMYZCWRIEYOI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
OpenEye OEToolkits 2.0.67-[[2-[4-(dimethylamino)phenyl]ethylamino]methyl]quinolin-2-amine

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PDB entries

Showing all 3 items

PDB-5vul:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine

PDB-5vuy:
Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine

PDB-5vv6:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine

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