Ligand |
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| Ligand Name: (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]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)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t14-,15-,16-,19+/m0/s1 | ||
| HET Code: QYS | PubChem: 154572003 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H35F2N3O8S | Mol. Weight: 527.2113 | logP: 1.17 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 171.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 20.11 | 14.4 | Alpha-Hydroxy Sulfonic Acid |  |
Binding Affinity |
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