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- ChemComp-7BJ: 3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 7BJ
NameName: 3-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

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Chemical information

Composition
Formula: C16H19FN2O3 / Number of atoms: 41 / Formula weight: 306.332 / Formal charge: 0
Others

5lyy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7BJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LYY
History
Create componentSep 29, 2016
Initial releaseDec 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 3.385Fc1ccc(OCCN2C(=O)NC3(CCCCC3)C2=O)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1OCCN2C(=O)C3(CCCCC3)NC2=O)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(OCCN2C(=O)NC3(CCCCC3)C2=O)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1OCCN2C(=O)C3(CCCCC3)NC2=O)F

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InChI

InChI 1.03InChI=1S/C16H19FN2O3/c17-12-4-6-13(7-5-12)22-11-10-19-14(20)16(18-15(19)21)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H,18,21)

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InChIKey

InChI 1.03WWRSQXLLQVERHE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[2-(4-fluoranylphenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

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PDB entries

Showing all 1 items

PDB-5lyy:
Fragment-based inhibitors of Lipoprotein associated Phospholipase A2

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