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| Ligand ID | 8H6 |
| InChI | InChI=1S/C17H30N2O6S/c1-5-12(21)11(2)16(25)26-9-8-18-13(22)6-7-19-15(24)14(23)17(3,4)10-20/h11,14,20,23H,5-10H2,1-4H3,(H,18,22)(H,19,24)/t11-,14+/m1/s1 |
| InChIKey | JDSOHAIZYDPIDP-RISCZKNCSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO | | OpenEye OEToolkits 2.0.6 | CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O | | OpenEye OEToolkits 2.0.6 | CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O | | CACTVS 3.385 | CCC(=O)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO |
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| Formula | C17 H30 N2 O6 S |
| Name | S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanylidene-pentanethioate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5xww Chain A Residue 502
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