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- ChemComp-W35: 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: W35
NameName: 5-(5-(4-(4,5-dihydro-2-oxazoly)phenoxy)pentyl)-3-methyl isoxazole
Synonyms: WIN VI; WIN 52035

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Chemical information

Composition
Formula: C18H22N2O3 / Number of atoms: 45 / Formula weight: 314.379 / Formal charge: 0
Others

1rue

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W35 / Model coordinates PDB-ID: 2R06,1RUG,1RUC,1RUE
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / CompTox / DrugBank / KEGG_Ligand / Nikkaji / PubChem / SureChEMBL / 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(OCCCCCc2onc(c2)C)cc3
CACTVS 3.341Cc1cc(CCCCCOc2ccc(cc2)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NCCO3

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SMILES CANONICAL

CACTVS 3.341Cc1cc(CCCCCOc2ccc(cc2)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NCCO3

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InChI

InChI 1.03InChI=1S/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3

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InChIKey

InChI 1.03IWZDYGHUSXWPPM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-1ruc:
RHINOVIRUS 14 MUTANT N1105S COMPLEXED WITH ANTIVIRAL COMPOUND WIN 52035

PDB-1rue:
RHINOVIRUS 14 SITE DIRECTED MUTANT N1219A COMPLEXED WITH ANTIVIRAL COMPOUND WIN 52035

PDB-1rug:
RHINOVIRUS 14 MUTANT N1219S COMPLEXED WITH ANTIVIRAL COMPOUND WIN 52035

PDB-2r06:
STRUCTURAL ANALYSIS OF ANTIVIRAL AGENTS THAT INTERACT WITH THE CAPSID OF HUMAN RHINOVIRUSES

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