Ligand |
||
 | ||
| Ligand Name: Carbapenem T206 | ||
| Canonical SMILES: CCCOC(=O)CSC1=C(N2[C@@H]([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O | ||
| Standard InChI: InChI=1S/C15H21NO6S/c1-4-5-22-9(18)6-23-13-7(2)11-10(8(3)17)14(19)16(11)12(13)15(20)21/h7-8,10-11,17H,4-6H2,1-3H3,(H,20,21)/t7-,8-,10-,11-/m1/s1 | ||
| HET Code: 6B7 | PubChem: 122174203 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H21NO6S | Mol. Weight: 343.10895 | logP: 0.8265 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 104.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | CYS 354 | A | 20.54 | 12.51 | Beta-Lactam |  |
Binding Affinity |
||
- |