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- ChemComp-34O: 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 34O
NameName: 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole

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Chemical information

Composition
Formula: C17H13FN2O4S / Number of atoms: 38 / Formula weight: 360.36 / Formal charge: 0
Others

3f7z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3F7Z
History
Create componentNov 13, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / SureChEMBL / ZINC / 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 10.04Fc1c(OC)ccc(c1)CSc2nnc(o2)c3ccc4OCOc4c3
CACTVS 3.341COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F
OpenEye OEToolkits 1.5.0COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4

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SMILES CANONICAL

CACTVS 3.341COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F
OpenEye OEToolkits 1.5.0COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4

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InChI

InChI 1.03InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3

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InChIKey

InChI 1.03TUTZKAQTSPMEBI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
OpenEye OEToolkits 1.5.02-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxy-phenyl)methylsulfanyl]-1,3,4-oxadiazole

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PDB entries

Showing all 1 items

PDB-3f7z:
X-ray Co-Crystal Structure of Glycogen Synthase Kinase 3beta in Complex with an Inhibitor

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