Ligand |
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| Ligand Name: FLOMOX | ||
| Canonical SMILES: Nc1nc(cs1)/C(=C/CC)C(=O)N[C@H](C2=O)[C@H](N23)SCC(COC(=O)N)=C3C(=O)OCOC(=O)C(C)(C)C | ||
| Standard InChI: InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)/b12-6-/t14-,18-/m1/s1 | ||
| HET Code: FXM | PubChem: 5282438 | |
| DrugBank: - | ChEMBL: CHEMBL2431072 | |
| Molecular Formula: C23H29N5O8S2 | Mol. Weight: 567.14575 | logP: 1.358 |
| HBD: 3 | HBA: 12 | |
| #Rotatable Bonds: 9 | TPSA: 193.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 62 | A | 21.78 | - | Beta-Lactam |  |
Binding Affinity |
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