Ligand |
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| Ligand Name: (2R,3R)‐3‐{[(2S)‐1,3‐dioxopent‐4‐en‐2‐yl]amino}‐2,3‐dihydroxypropoxyphosphonic acid | ||
| Canonical SMILES: O[C@@H](COP(O)(O)=O)[C@H](O)N[C@H](C=O)C(=O)C=C | ||
| Standard InChI: InChI=1S/C8H14NO8P/c1-2-6(11)5(3-10)9-8(13)7(12)4-17-18(14,15)16/h2-3,5,7-9,12-13H,1,4H2,(H2,14,15,16)/t5-,7+,8+/m1/s1 | ||
| HET Code: K8P | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H14NO8P | Mol. Weight: 283.04572 | logP: -2.3128 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 9 | TPSA: 153.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 166 | A | 9.72 | 5.76 | Vinyl Carbonyl |  |
| Composite Reaction | LYS 98 | A | 16.09 | 8.8 | Aldehyde |  |
Binding Affinity |
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