Ligand |
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| Ligand Name: 6-diazo-5-oxo-l-norleucine | ||
| Canonical SMILES: N[C@@H](CCC(=O)C=[N+]=[N-])C(O)=O | ||
| Standard InChI: InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1 | ||
| HET Code: DO2 | PubChem: 9087 | |
| DrugBank: - | ChEMBL: CHEMBL97485 | |
| Molecular Formula: C6H9N3O3 | Mol. Weight: 171.06439 | logP: -0.9518 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 116.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | TYR 1034 | A | 49.88 | 16.67 | Diazomethyl Carbonyl |  |
| Hemi(thio)acetalization | THR 1020 | A | 8.13 | - | Diazomethyl Carbonyl | |
Binding Affinity |
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