Ligand |
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| Ligand Name: (1R,2R,3R,4S,5S,6R)-7-(8-azidooctyl)-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)[N@]2CCCCCCCCN=[N+]=[N-] | ||
| Standard InChI: InChI=1S/C15H26N4O5/c16-18-17-7-5-3-1-2-4-6-8-19-10-9(15(23)24)12(20)14(22)13(21)11(10)19/h9-14,20-22H,1-8H2,(H,23,24)/p-1/t9-,10-,11-,12-,13+,14+,19?/m1/s1 | ||
| HET Code: H62 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H25N4O5- | Mol. Weight: 341.18304 | logP: -0.8475 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 152.59 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | GLU 299 | A | 14.6 | 5.45 | Aziridine |  |
Binding Affinity |
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