Ligand |
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| Ligand Name: doripenem | ||
| Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 | ||
| HET Code: 4J6 | PubChem: 73303 | |
| DrugBank: DB06211 | ChEMBL: CHEMBL491571 | |
| Molecular Formula: C15H24N4O6S2 | Mol. Weight: 420.11374 | logP: -1.6031 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 162.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 80 | A | 22.7 | - | Beta-Lactam |  |
Binding Affinity |
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