Ligand |
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| Ligand Name: 8-amino-7-oxononanoate | ||
| Canonical SMILES: C[C@H](N)C(=O)CCCCCC(O)=O | ||
| Standard InChI: InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1 | ||
| HET Code: CWF | PubChem: 448124 | |
| DrugBank: DB02274 | ChEMBL: CHEMBL1233817 | |
| Molecular Formula: C9H17NO3 | Mol. Weight: 187.12085 | logP: 0.9378 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 7 | TPSA: 80.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 124 | A | 67.66 | 8.76 | Ketone |  |
Binding Affinity |
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