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- ChemComp-WLJ: (azepan-1-yl)(2,6-difluorophenyl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: WLJ
NameName: (azepan-1-yl)(2,6-difluorophenyl)methanone

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Chemical information

Composition
Formula: C13H15F2NO / Number of atoms: 32 / Formula weight: 239.261 / Formal charge: 0
Others

5rx9

Type: non-polymer / PDB classification: HETAIN / Three letter code: WLJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RX9
History
Create componentOct 30, 2020
Initial releaseNov 11, 2020
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 12.01C1CN(CCCC1)C(c2c(cccc2F)F)=O
CACTVS 3.385Fc1cccc(F)c1C(=O)N2CCCCCC2
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)C(=O)N2CCCCCC2)F

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(F)c1C(=O)N2CCCCCC2
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)F)C(=O)N2CCCCCC2)F

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InChI

InChI 1.03InChI=1S/C13H15F2NO/c14-10-6-5-7-11(15)12(10)13(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-9H2

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InChIKey

InChI 1.03RRINWFXOXXUQGK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(azepan-1-yl)(2,6-difluorophenyl)methanone
OpenEye OEToolkits 2.0.7azepan-1-yl-[2,6-bis(fluoranyl)phenyl]methanone

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PDB entries

Showing all 4 items

PDB-5rx9:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z54226095

PDB-7gsc:
PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000729a

PDB-7i2a:
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z54226095 (DNV2_NS5A-x0176)

PDB-7ozx:
Structure of human galactokinase 1 bound with azepan-1-yl(2,6-difluorophenyl)methanone

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