Structure of PDB 4jir Chain A Binding Site BS01 |
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| Ligand ID | EPR |
| 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? |
| InChIKey | CHNUOJQWGUIOLD-KEBJEMEDSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O | | CACTVS 3.370 | CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C2=O | | OpenEye OEToolkits 1.7.6 | C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O | | ACDLabs 12.01 | S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C | | CACTVS 3.370 | CC(=Cc1ccccc1)C=C2SC(=S)N(CC(O)=O)C2=O |
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| Formula | C15 H13 N O3 S2 |
| Name | {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid;
Epalrestat |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4jir Chain A Residue 401
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