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- ChemComp-NX7: (2,6-difluorophenyl)(pyrrolidin-1-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: NX7
NameName: (2,6-difluorophenyl)(pyrrolidin-1-yl)methanone

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Chemical information

Composition
Formula: C11H11F2NO / Number of atoms: 26 / Formula weight: 211.208 / Formal charge: 0
Others

5qrn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NX7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QRN
History
Create componentMay 29, 2019
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / ZINC / 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(cccc(c1C(=O)N2CCCC2)F)F
CACTVS 3.385Fc1cccc(F)c1C(=O)N2CCCC2
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)F)C(=O)N2CCCC2)F

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(F)c1C(=O)N2CCCC2
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)F)C(=O)N2CCCC2)F

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InChI

InChI 1.03InChI=1S/C11H11F2NO/c12-8-4-3-5-9(13)10(8)11(15)14-6-1-2-7-14/h3-5H,1-2,6-7H2

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InChIKey

InChI 1.03WKDBMZQECSVNDS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2,6-difluorophenyl)(pyrrolidin-1-yl)methanone
OpenEye OEToolkits 2.0.6[2,6-bis(fluoranyl)phenyl]-pyrrolidin-1-yl-methanone

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PDB entries

Showing all 4 items

PDB-5qrn:
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z54226006

PDB-5rmf:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z54226006

PDB-5ryt:
EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z54226006

PDB-7hgn:
PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z54226006

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