Ligand |
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| Ligand Name: 4,4-Dimethyl-2-((1-(4-nitrobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-1,2-thiazetidin-3-one 1,1-dioxide | ||
| Canonical SMILES: CC1(C)C(=O)N(S1(=O)=O)Cc2cn(nn2)Cc3ccc([N+]([O-])=O)cc3 | ||
| Standard InChI: InChI=1S/C14H15N5O5S/c1-14(2)13(20)18(25(14,23)24)9-11-8-17(16-15-11)7-10-3-5-12(6-4-10)19(21)22/h3-6,8H,7,9H2,1-2H3 | ||
| HET Code: J02 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H15N5O5S | Mol. Weight: 365.07938 | logP: 0.6852 |
| HBD: 0 | HBA: 8 | |
| #Rotatable Bonds: 5 | TPSA: 128.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 195 | A | 18.13 | - | Beta-Sultam |  |
Binding Affinity |
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