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- ChemComp-W91: 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-ME... -

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Basic information

EntryDatabase: PDB chemical components / ID: W91
NameName: 5-(3-(2,6-dichloro-4-(4,5-dihydro-2-oxazolyl)phenoxy)propyl)-3-methyl isoxazole
Synonyms: WIN56291

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Chemical information

Composition
Formula: C16H16Cl2N2O3 / Number of atoms: 39 / Formula weight: 355.216 / Formal charge: 0
Others

2hwb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: W91 / Model coordinates PDB-ID: 2HWB
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 10.04Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
CACTVS 3.341Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
OpenEye OEToolkits 1.5.0Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl

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InChI

InChI 1.03InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3

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InChIKey

InChI 1.03TUGBWRGTMLOFAX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methylisoxazole
OpenEye OEToolkits 1.5.05-[3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl]-3-methyl-1,2-oxazole

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PDB entries

Showing all 2 items

PDB-2hwb:
A comparison of the anti-rhinoviral drug binding pocket in hrv14 and hrv1a

PDB-2hwd:
A COMPARISON OF THE ANTI-RHINOVIRAL DRUG BINDING POCKET IN HRV14 AND HRV1A

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