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- ChemComp-SZE: 4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: SZE
NameName: 4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one / Synonyms: 4-(3-fluoropyridin-2-yl)-1-methylpiperazin-2-one

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Chemical information

Composition
Formula: C10H12FN3O / Number of atoms: 27 / Formula weight: 209.22 / Formal charge: 0
Others

7b6i

Type: non-polymer / PDB classification: HETAIN / Three letter code: SZE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B6I
History
Create componentDec 8, 2020
Initial releaseDec 23, 2020
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385CN1CCN(CC1=O)c2ncccc2F
OpenEye OEToolkits 2.0.7CN1CCN(CC1=O)c2c(cccn2)F

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1=O)c2ncccc2F
OpenEye OEToolkits 2.0.7CN1CC[N@](CC1=O)c2c(cccn2)F

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InChI

InChI 1.03InChI=1S/C10H12FN3O/c1-13-5-6-14(7-9(13)15)10-8(11)3-2-4-12-10/h2-4H,5-7H2,1H3

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InChIKey

InChI 1.03LOFSFVFRUNIULW-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-13ya:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3Dpol in complex with Z1373445602

PDB-5sls:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1373445602

PDB-7b6i:
Crystal structure of MurE from E.coli in complex with Z1373445602

PDB-9f4g:
UP1 in complex with Z1373445602

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