Ligand |
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| Ligand Name: 6-[2-(4-ethyl-2,3-dioxo-piperazin-1-ylamino)-2-phenyl-acetylamino]-3,3,-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid | ||
| Canonical SMILES: CCN1CCN(N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O | ||
| Standard InChI: InChI=1S/C22H27N5O6S/c1-4-25-10-11-26(19(31)18(25)30)24-13(12-8-6-5-7-9-12)16(28)23-14-17(29)27-15(21(32)33)22(2,3)34-20(14)27/h5-9,13-15,20,24H,4,10-11H2,1-3H3,(H,23,28)(H,32,33)/t13-,14-,15+,20-/m1/s1 | ||
| HET Code: CMV | PubChem: 14054373 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H27N5O6S | Mol. Weight: 489.1682 | logP: -0.4453 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 139.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 69 | A | 11.72 | - | Beta-Lactam |  |
Binding Affinity |
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