Ligand |
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| Ligand Name: BIAPENEM | ||
| Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@H]3Cn4cnc[n+]4C3)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/p+1/t7-,8-,10-,11-/m1/s1 | ||
| HET Code: 58U | PubChem: 71340 | |
| DrugBank: - | ChEMBL: CHEMBL423669 | |
| Molecular Formula: C15H19N4O4S+ | Mol. Weight: 351.11215 | logP: -0.5603 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 99.54 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | CYS 354 | A | 11.84 | 13.88 | Beta-Lactam |  |
Binding Affinity |
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