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- ChemComp-EPR: {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: EPR
NameName: {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
Synonyms: Epalrestat

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Chemical information

Composition
Formula: C15H13NO3S2 / Number of atoms: 34 / Formula weight: 319.399 / Formal charge: 0
Others

4jih

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EPR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JIH
History
Create componentMar 25, 2013
Initial releaseOct 23, 2013
Modify synonymsMar 1, 2021
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 12.01S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
CACTVS 3.370CC(=Cc1ccccc1)C=C2SC(=S)N(CC(O)=O)C2=O
OpenEye OEToolkits 1.7.6CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C2=O
OpenEye OEToolkits 1.7.6C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?

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InChIKey

InChI 1.03CHNUOJQWGUIOLD-KEBJEMEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
OpenEye OEToolkits 1.7.62-[5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid

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PDB entries

Showing all 4 items

PDB-4jih:
Crystal Structure Of AKR1B10 Complexed With NADP+ And Epalrestat

PDB-4jir:
Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat

PDB-6kiy:
Crystal structure of a thermostable aldo-keto reductase Tm1743 in complex with inhibitor Epalrestat

PDB-6ky6:
Crystal structure of a thermostable aldo-keto reductase Tm1743 in complexs with inhibitor epalrestat in space group P3221cc

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