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- ChemComp-HV4: (5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: HV4
NameName: (5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

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Chemical information

Composition
Formula: C13H9NO2S2 / Number of atoms: 27 / Formula weight: 275.346 / Formal charge: 0
Others

6e5a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HV4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E5A
History
Create componentJul 23, 2018
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01C(#C)COc1ccc(cc1)\C=C2/SC(=S)NC2=O
CACTVS 3.385O=C1NC(=S)SC1=Cc2ccc(OCC#C)cc2
OpenEye OEToolkits 2.0.6C#CCOc1ccc(cc1)C=C2C(=O)NC(=S)S2

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SMILES CANONICAL

CACTVS 3.385O=C/1NC(=S)SC/1=C/c2ccc(OCC#C)cc2
OpenEye OEToolkits 2.0.6C#CCOc1ccc(cc1)/C=C\2/C(=O)NC(=S)S2

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InChI

InChI 1.03InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-

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InChIKey

InChI 1.03QREKGPHPIGGKCE-FLIBITNWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
OpenEye OEToolkits 2.0.6(5~{Z})-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

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PDB entries

Showing all 1 items

PDB-6e5a:
PPARg in complex with compound 4b

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