Ligand |
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| Ligand Name: (1R,2S,3R,4S,5S,6R)-7-(8-azidooctanoyl)-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid | ||
| Canonical SMILES: O[C@H]1[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H]1O)C(O)=O)N2C(=O)CCCCCCCN=[N+]=[N-] | ||
| Standard InChI: InChI=1S/C15H24N4O6/c16-18-17-7-5-3-1-2-4-6-8(20)19-10-9(15(24)25)12(21)14(23)13(22)11(10)19/h9-14,21-23H,1-7H2,(H,24,25)/t9-,10+,11+,12+,13-,14-,19?/m0/s1 | ||
| HET Code: J13 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H24N4O6 | Mol. Weight: 356.1696 | logP: 0.0138 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 166.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | GLU 287 | A | 14.93 | 9.7 | Aziridine |  |
Binding Affinity |
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