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- ChemComp-W71: 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: W71
NameName: 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
Synonyms: COMPOUND IV

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Chemical information

Composition
Formula: C20H26N2O3 / Number of atoms: 51 / Formula weight: 342.432 / Formal charge: 0
Others

1d4m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W71 / Model coordinates PDB-ID: 1D4M
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04N1=C(OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3
CACTVS 3.341Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3

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SMILES CANONICAL

CACTVS 3.341Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3

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InChI

InChI 1.03InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

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InChIKey

InChI 1.03FKLJPTJMIBLJAV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methylisoxazole
OpenEye OEToolkits 1.5.05-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole

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