Ligand |
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| Ligand Name: (6R,7R)-3-[(acetyloxy)methyl]-7-[(6S)-6-amino-6-carboxyhexanamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | ||
| Canonical SMILES: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C2=O)C(O)=O | ||
| Standard InChI: InChI=1S/C17H23N3O8S/c1-8(21)28-6-9-7-29-15-12(14(23)20(15)13(9)17(26)27)19-11(22)5-3-2-4-10(18)16(24)25/h10,12,15H,2-7,18H2,1H3,(H,19,22)(H,24,25)(H,26,27)/t10-,12+,15+/m0/s1 | ||
| HET Code: HJ2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H23N3O8S | Mol. Weight: 429.12057 | logP: -0.7396 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 10 | TPSA: 176.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 44 | A | 26.69 | - | Beta-Lactam |  |
Binding Affinity |
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