Ligand |
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| Ligand Name: carbapenem T208 | ||
| Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SCC(=O)OC3CCCCC3)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C18H25NO6S/c1-9-14-13(10(2)20)17(22)19(14)15(18(23)24)16(9)26-8-12(21)25-11-6-4-3-5-7-11/h9-11,13-14,20H,3-8H2,1-2H3,(H,23,24)/t9-,10-,13-,14-/m1/s1 | ||
| HET Code: T8G | PubChem: 122174214 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H25NO6S | Mol. Weight: 383.14026 | logP: 1.7492 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 104.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | CYS 354 | A | 21.24 | 13.13 | Beta-Lactam |  |
Binding Affinity |
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