Ligand |
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| Ligand Name: Tebipenem | ||
| Canonical SMILES: CC(C)(C)C(=O)OCOC(=O)C1=C([C@H](C)[C@@H](N12)[C@H](C2=O)[C@@H](C)O)SC3CN(C3)C4=NCCS4 | ||
| Standard InChI: InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1 | ||
| HET Code: TEB | PubChem: 9892071 | |
| DrugBank: - | ChEMBL: CHEMBL2107486 | |
| Molecular Formula: C22H31N3O6S2 | Mol. Weight: 497.16544 | logP: 1.6657 |
| HBD: 1 | HBA: 10 | |
| #Rotatable Bonds: 6 | TPSA: 108.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 84 | A | 12.06 | - | Beta-Lactam |  |
Binding Affinity |
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