Ligand |
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| Ligand Name: (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | ||
| Canonical SMILES: CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C26H46N4O10S/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t17-,18-,19-,22-/m0/s1 | ||
| HET Code: N02 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H46N4O10S | Mol. Weight: 606.29346 | logP: 1.5242 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 11 | TPSA: 200.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 148 | A | 22.03 | 15.53 | Alpha-Hydroxy Sulfonic Acid |  |
Binding Affinity |
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