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- ChemComp-U9H: 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: U9H
NameName: 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione
Synonyms: 2-cyclobutyl-7-(5-fluoranylpyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione

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Chemical information

Composition
Formula: C15H16FN3O2 / Number of atoms: 37 / Formula weight: 289.305 / Formal charge: 0
Others

7neo

Type: non-polymer / PDB classification: HETAIN / Three letter code: U9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NEO
History
Create componentFeb 4, 2021
Initial releaseFeb 23, 2022
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 3.385Fc1cncc(c1)N2C(=O)N[C]3(C[CH](C3)C4CCC4)C2=O
OpenEye OEToolkits 2.0.7c1c(cncc1F)N2C(=O)C3(CC(C3)C4CCC4)NC2=O

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SMILES CANONICAL

CACTVS 3.385Fc1cncc(c1)N2C(=O)N[C@@]3(C[C@H](C3)C4CCC4)C2=O
OpenEye OEToolkits 2.0.7c1c(cncc1F)N2C(=O)C3(CC(C3)C4CCC4)NC2=O

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InChI

InChI 1.03InChI=1S/C15H16FN3O2/c16-11-4-12(8-17-7-11)19-13(20)15(18-14(19)21)5-10(6-15)9-2-1-3-9/h4,7-10H,1-3,5-6H2,(H,18,21)/t10-,15-

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InChIKey

InChI 1.03FOZLXSUKKDDCIZ-LGZQZNNBSA-N

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PDB entries

Showing all 1 items

PDB-7neo:
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15

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