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EPR : Summary
Code
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EPR
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One-letter code
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X
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Molecule name
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{5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
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Synonyms
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Epalrestat
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Systematic names
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Formula
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C15 H13 N O3 S2
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Formal charge
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0
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Molecular weight
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319.399 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C |
SMILES
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CACTVS |
3.370 |
CC(=Cc1ccccc1)C=C2SC(=S)N(CC(O)=O)C2=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C2=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O |
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IUPAC InChI | InChI=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? |
IUPAC InChI key | CHNUOJQWGUIOLD-KEBJEMEDSA-N |
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wwPDB Information |
Atom count
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34 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-03-25
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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