Ligand |
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| Ligand Name: carbenicillin | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,14-/m1/s1 | ||
| HET Code: CB9 | PubChem: 7059500 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H18N2O6S | Mol. Weight: 378.08856 | logP: 0.4865 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 124.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 394 | B | 14.4 | - | Beta-Lactam |  |
Binding Affinity |
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