Ligand |
||
 | ||
| Ligand Name: Aztreonam | ||
| Canonical SMILES: C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1 | ||
| HET Code: AZR | PubChem: 5459211 | |
| DrugBank: DB00355 | ChEMBL: CHEMBL410081 | |
| Molecular Formula: C13H17N5O8S2 | Mol. Weight: 435.05185 | logP: -1.1725 |
| HBD: 4 | HBA: 10 | |
| #Rotatable Bonds: 7 | TPSA: 201.58 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 65 | A | 17.74 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 2850 nM |