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- ChemComp-GDY: (5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: GDY
NameName: (5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione

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Chemical information

Composition
Formula: C16H13NO3S2 / Number of atoms: 35 / Formula weight: 331.409 / Formal charge: 0
Others

6dgr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GDY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DGR
History
Create componentMay 18, 2018
Initial releaseMay 22, 2019
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01c1cc(ccc1OCCc2cccs2)[C@H]=C3C(NC(=O)S3)=O
CACTVS 3.385O=C1NC(=O)C(S1)=Cc2ccc(OCCc3sccc3)cc2
OpenEye OEToolkits 2.0.6c1cc(sc1)CCOc2ccc(cc2)C=C3C(=O)NC(=O)S3

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SMILES CANONICAL

CACTVS 3.385O=C1NC(=O)/C(S1)=C/c2ccc(OCCc3sccc3)cc2
OpenEye OEToolkits 2.0.6c1cc(sc1)CCOc2ccc(cc2)C=C3C(=O)NC(=O)S3

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InChI

InChI 1.03InChI=1S/C16H13NO3S2/c18-15-14(22-16(19)17-15)10-11-3-5-12(6-4-11)20-8-7-13-2-1-9-21-13/h1-6,9-10H,7-8H2,(H,17,18,19)

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InChIKey

InChI 1.03NTKWOUHXDKSPIX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 2.0.65-[[4-(2-thiophen-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-6dgr:
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with CAY10638

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