Ligand |
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| Ligand Name: Amoxicillin | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 | ||
| HET Code: AXL | PubChem: 33613 | |
| DrugBank: DB01060 | ChEMBL: CHEMBL1082 | |
| Molecular Formula: C16H19N3O5S | Mol. Weight: 365.10455 | logP: 0.0237 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 132.96 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | B | 16.73 | - | Beta-Lactam |  |
Binding Affinity |
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