Ligand |
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| Ligand Name: penem 1 | ||
| Canonical SMILES: OC(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CSCn2n1 | ||
| Standard InChI: InChI=1S/C12H9N3O3S2/c16-10-8(11-15(10)9(4-20-11)12(17)18)2-6-1-7-3-19-5-14(7)13-6/h1-2,4,11H,3,5H2,(H,17,18)/b8-2-/t11-/m1/s1 | ||
| HET Code: 17O | PubChem: 53319078 | |
| DrugBank: - | ChEMBL: CHEMBL1673091 | |
| Molecular Formula: C12H9N3O3S2 | Mol. Weight: 307.00854 | logP: 1.3119 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 2 | TPSA: 75.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 11.35 | - | Beta-Lactam |  |
Binding Affinity |
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