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- ChemComp-W84: 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: W84
NameName: 5-(7-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole
Synonyms: WIN I(S); WIN 52084 (S)

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Chemical information

Composition
Formula: C21H28N2O3 / Number of atoms: 54 / Formula weight: 356.459 / Formal charge: 0
Others

1rui

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W84 / Model coordinates PDB-ID: 1RUH,2RS1,1RUI
History
Create componentJul 8, 1999
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 10.04N1=C(OCC1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3
CACTVS 3.341C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO3)C

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SMILES CANONICAL

CACTVS 3.341C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@H](CO3)C

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InChI

InChI 1.03InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m0/s1

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InChIKey

InChI 1.03NEAZMARKCJKUMF-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-methyl-5-(7-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole
OpenEye OEToolkits 1.5.03-methyl-5-[7-[4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-1,2-oxazole

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PDB entries

Showing all 4 items

PDB-1rud:
RHINOVIRUS 14 MUTANT N1105S COMPLEXED WITH ANTIVIRAL COMPOUND WIN 52084

PDB-1ruh:
RHINOVIRUS 14 MUTANT N1219S COMPLEXED WITH ANTIVIRAL COMPOUND WIN 52084

PDB-1rui:
RHINOVIRUS 14 MUTANT S1223G COMPLEXED WITH ANTIVIRAL COMPOUND WIN 52084

PDB-2rs1:
STRUCTURAL ANALYSIS OF ANTIVIRAL AGENTS THAT INTERACT WITH THE CAPSID OF HUMAN RHINOVIRUSES

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