Ligand |
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| Ligand Name: ticarcillin | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)c3ccsc3)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1 | ||
| HET Code: XT8 | PubChem: 36921 | |
| DrugBank: DB01607 | ChEMBL: CHEMBL1449 | |
| Molecular Formula: C15H16N2O6S2 | Mol. Weight: 384.04498 | logP: 0.548 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 124.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 294 | A | 17.09 | - | Beta-Lactam |  |
Binding Affinity |
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