Structure of PDB 3fx4 Chain A Binding Site BS02 |
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| Ligand ID | FX4 |
| InChI | InChI=1S/C15H13NO8S/c1-23-9-3-2-8(4-10(9)24-7-13(19)20)5-11-14(21)16(6-12(17)18)15(22)25-11/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b11-5- |
| InChIKey | DLKPSHJFPIKYCB-WZUFQYTHSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(O)CN1C(=O)C(\SC1=O)=C\c2ccc(OC)c(OCC(=O)O)c2 | | OpenEye OEToolkits 1.5.0 | COc1ccc(cc1OCC(=O)O)C=C2C(=O)N(C(=O)S2)CC(=O)O | | CACTVS 3.341 | COc1ccc(cc1OCC(O)=O)C=C2SC(=O)N(CC(O)=O)C2=O | | OpenEye OEToolkits 1.5.0 | COc1ccc(cc1OCC(=O)O)\C=C/2\C(=O)N(C(=O)S2)CC(=O)O | | CACTVS 3.341 | COc1ccc(cc1OCC(O)=O)\C=C2/SC(=O)N(CC(O)=O)C2=O |
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| Formula | C15 H13 N O8 S |
| Name | [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid;
[5-(3-carboxymethoxy-4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl]acetic acid |
| ChEMBL | CHEMBL396176 |
| DrugBank | |
| ZINC | ZINC000028822569
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| PDB chain | 3fx4 Chain A Residue 401
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