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- ChemComp-JZZ: 4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: JZZ
NameName: 4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

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Chemical information

Composition
Formula: C20H21N3O2 / Number of atoms: 46 / Formula weight: 335.4 / Formal charge: 0
Others

3l73

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JZZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L73
History
Create componentJan 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 3.352COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC

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SMILES CANONICAL

CACTVS 3.352COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC

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InChI

InChI 1.03InChI=1S/C20H21N3O2/c1-20(2,3)12-11-14-9-10-15-7-6-8-17(16(15)13-14)23-18(25-5)21-22(4)19(23)24/h6-10,13H,1-5H3

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InChIKey

InChI 1.03XLOATFKILHMZGY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.14-[7-(3,3-dimethylbut-1-ynyl)naphthalen-1-yl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

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PDB entries

Showing all 1 items

PDB-3l73:
Cytochrome BC1 complex from chicken with triazolone inhibitor

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