Ligand |
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| Ligand Name: (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C22H32ClN3O8S/c1-13(2)10-17(26-22(30)34-9-7-14-4-3-5-16(23)11-14)20(28)25-18(21(29)35(31,32)33)12-15-6-8-24-19(15)27/h3-5,11,13,15,17-18,21,29H,6-10,12H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,17-,18-,21+/m0/s1 | ||
| HET Code: AW4 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H32ClN3O8S | Mol. Weight: 533.15985 | logP: 1.2406 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 12 | TPSA: 171.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 148 | A | 20.11 | 15.79 | Alpha-Hydroxy Sulfonic Acid |  |
Binding Affinity |
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