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- ChemComp-GFI: N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: GFI
NameName: N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide

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Chemical information

Composition
Formula: C19H19F3N4O4 / Number of atoms: 49 / Formula weight: 424.374 / Formal charge: 0
Others

7taf

Type: non-polymer / PDB classification: HETAIN / Three letter code: GFI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TAF
History
Create componentDec 21, 2021
Initial releaseJan 25, 2023
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 12.01CN(C)C(=O)c1cc(on1)CCCOc1ccc(cc1C)c1nc(on1)C(F)(F)F
CACTVS 3.385CN(C)C(=O)c1cc(CCCOc2ccc(cc2C)c3noc(n3)C(F)(F)F)on1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1OCCCc2cc(no2)C(=O)N(C)C)c3nc(on3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cc(CCCOc2ccc(cc2C)c3noc(n3)C(F)(F)F)on1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1OCCCc2cc(no2)C(=O)N(C)C)c3nc(on3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H19F3N4O4/c1-11-9-12(16-23-18(30-25-16)19(20,21)22)6-7-15(11)28-8-4-5-13-10-14(24-29-13)17(27)26(2)3/h6-7,9-10H,4-5,8H2,1-3H3

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InChIKey

InChI 1.03ZDMWUMVBMYLHFC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-dimethyl-5-(3-{2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}propyl)-1,2-oxazole-3-carboxamide
OpenEye OEToolkits 2.0.7~{N},~{N}-dimethyl-5-[3-[2-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-7taf:
Cryo-EM structure of Human Enterovirus D68 US/MO/14-18947 strain virion in complex with inhibitor 11526092

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