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- ChemComp-U0M: 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetra... -

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Basic information

EntryDatabase: PDB chemical components / ID: U0M
NameName: 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine

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Chemical information

Composition
Formula: C9H12FN3S / Number of atoms: 26 / Formula weight: 213.275 / Formal charge: 0
Others

5rgh

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RGH
History
Create componentApr 8, 2020
Initial releaseApr 15, 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 12.01C=1CCN(CC=1F)Cc2nnc(C)s2
CACTVS 3.385Cc1sc(CN2CCC=C(F)C2)nn1
OpenEye OEToolkits 2.0.7Cc1nnc(s1)CN2CCC=C(C2)F

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SMILES CANONICAL

CACTVS 3.385Cc1sc(CN2CCC=C(F)C2)nn1
OpenEye OEToolkits 2.0.7Cc1nnc(s1)CN2CCC=C(C2)F

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InChI

InChI 1.03InChI=1S/C9H12FN3S/c1-7-11-12-9(14-7)6-13-4-2-3-8(10)5-13/h3H,2,4-6H2,1H3

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InChIKey

InChI 1.03WRJUIVWNZADJJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine
OpenEye OEToolkits 2.0.72-[(5-fluoranyl-3,6-dihydro-2~{H}-pyridin-1-yl)methyl]-5-methyl-1,3,4-thiadiazole

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PDB entries

Showing all 2 items

PDB-5rgh:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395)

PDB-5sde:
PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z1619978933

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