Ligand |
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| Ligand Name: (2S)-2-[(2S)-3-cyclohexyl-2-({[(4,4-difluorocyclohexyl)oxy]carbonyl}amino)propanamido]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | ||
| Canonical SMILES: O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCC(F)(F)CC1)S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C23H37F2N3O8S/c24-23(25)9-6-16(7-10-23)36-22(32)28-17(12-14-4-2-1-3-5-14)20(30)27-18(21(31)37(33,34)35)13-15-8-11-26-19(15)29/h14-18,21,31H,1-13H2,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,17-,18-,21+/m0/s1 | ||
| HET Code: QZ4 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H37F2N3O8S | Mol. Weight: 553.2269 | logP: 1.8467 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 171.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 148 | A | 23.5 | 14.25 | Alpha-Hydroxy Sulfonic Acid |  |
Binding Affinity |
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