Ligand |
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| Ligand Name: 3,3-dimethyl-7-oxo-6-[2-(2-oxo-imidazolidin-1-ylamino)-2-phenyl-acetylamino]-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NN3CCNC3=O)c3ccccc3)C(=O)N2[C@@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C19H23N5O5S/c1-19(2)13(17(27)28)24-15(26)12(16(24)30-19)21-14(25)11(10-6-4-3-5-7-10)22-23-9-8-20-18(23)29/h3-7,11-13,16,22H,8-9H2,1-2H3,(H,20,29)(H,21,25)(H,27,28)/t11-,12-,13-,16-/m1/s1 | ||
| HET Code: FMZ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H23N5O5S | Mol. Weight: 433.142 | logP: -0.1108 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 131.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 69 | A | 12.93 | - | Beta-Lactam |  |
Binding Affinity |
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