Ligand |
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| Ligand Name: AMPICILLIN | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 | ||
| HET Code: AIX | PubChem: 6249 | |
| DrugBank: DB00415 | ChEMBL: CHEMBL174 | |
| Molecular Formula: C16H19N3O4S | Mol. Weight: 349.10962 | logP: 0.3181 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 112.73 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 40 | A | 31.14 | - | Beta-Lactam |  |
Binding Affinity |
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