Ligand |
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| Ligand Name: Carbapenem T210 | ||
| Canonical SMILES: CSC1=C(N2[C@@H]([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O | ||
| Standard InChI: InChI=1S/C11H15NO4S/c1-4-7-6(5(2)13)10(14)12(7)8(11(15)16)9(4)17-3/h4-7,13H,1-3H3,(H,15,16)/t4-,5-,6-,7-/m1/s1 | ||
| HET Code: 6B8 | PubChem: 57357591 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H15NO4S | Mol. Weight: 257.07217 | logP: 0.5031 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 77.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | CYS 354 | A | 20.6 | 12.35 | Beta-Lactam |  |
Binding Affinity |
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