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- ChemComp-W11: 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: W11
NameName: 3-{3,5-dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole
Synonyms: WIN63843

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Chemical information

Composition
Formula: C18H18F3N3O3 / Number of atoms: 45 / Formula weight: 381.349 / Formal charge: 0
Others

1c8m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W11 / Model coordinates PDB-ID: 1C8M
History
Create componentJun 15, 2000
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 10.04FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
CACTVS 3.341Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3

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InChIKey

InChI 1.03KQOXLKOJHVFTRN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole
OpenEye OEToolkits 1.5.03-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

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