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- ChemComp-7R2: N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7R2
NameName: N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide

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Chemical information

Composition
Formula: C19H26N4S / Number of atoms: 50 / Formula weight: 342.502 / Formal charge: 0
Others

6cie

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7R2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CIE
History
Create componentFeb 26, 2018
Initial releaseOct 31, 2018
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

ACDLabs 12.01c1(sccc1)/C(Nc3cc2CCCN(c2cc3)CCN(C)CC)=N
CACTVS 3.385CCN(C)CCN1CCCc2cc(NC(=N)c3sccc3)ccc12
OpenEye OEToolkits 2.0.6CCN(C)CCN1CCCc2c1ccc(c2)NC(=N)c3cccs3

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SMILES CANONICAL

CACTVS 3.385CCN(C)CCN1CCCc2cc(NC(=N)c3sccc3)ccc12
OpenEye OEToolkits 2.0.6[H]/N=C(\c1cccs1)/Nc2ccc3c(c2)CCCN3CCN(C)CC

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InChI

InChI 1.03InChI=1S/C19H26N4S/c1-3-22(2)11-12-23-10-4-6-15-14-16(8-9-17(15)23)21-19(20)18-7-5-13-24-18/h5,7-9,13-14H,3-4,6,10-12H2,1-2H3,(H2,20,21)

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InChIKey

InChI 1.03GDMWZTBOBNMXTL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide
OpenEye OEToolkits 2.0.6~{N}-[1-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-2~{H}-quinolin-6-yl]thiophene-2-carboximidamide

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PDB entries

Showing all 2 items

PDB-6cic:
Structure of the human nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide

PDB-6cie:
Structure of human endothelial nitric oxide synthase heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide

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