Ligand |
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| Ligand Name: temocillin | ||
| Canonical SMILES: CO[C@]1(NC(=O)C(C(O)=O)C2=CSC=C2)[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1 | ||
| HET Code: TJ7 | PubChem: 171758 | |
| DrugBank: DB12343 | ChEMBL: CHEMBL1276310 | |
| Molecular Formula: C16H18N2O7S2 | Mol. Weight: 414.05554 | logP: 0.5221 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 133.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 14.79 | - | Beta-Lactam |  |
Binding Affinity |
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