Ligand |
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| Ligand Name: Carbapenem T224 | ||
| Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(Sc3c[nH]c4ccccc34)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C18H18N2O4S/c1-8-14-13(9(2)21)17(22)20(14)15(18(23)24)16(8)25-12-7-19-11-6-4-3-5-10(11)12/h3-9,13-14,19,21H,1-2H3,(H,23,24)/t8-,9-,13-,14-/m1/s1 | ||
| HET Code: 6QR | PubChem: 122174212 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H18N2O4S | Mol. Weight: 358.09872 | logP: 2.4137 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 93.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | CYS 354 | B | 14.96 | 14.26 | Beta-Lactam |  |
Binding Affinity |
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