Ligand |
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| Ligand Name: (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCTANE-2-CARBOXYLATE | ||
| Canonical SMILES: CC(=O)OC[C@H]1CS[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)C(=O)N2[C@@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-14(16(27)23(17)15(10)19(30)31)22-12(25)5-3-2-4-11(18(28)29)21-13(26)6-20/h10-11,14-15,17H,2-8,20H2,1H3,(H,21,26)(H,22,25)(H,28,29)(H,30,31)/t10-,11-,14+,15-,17+/m0/s1 | ||
| HET Code: H2A | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H28N4O9S | Mol. Weight: 488.15768 | logP: -1.8927 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 12 | TPSA: 205.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 62 | A | 18.53 | - | Beta-Lactam |  |
Binding Affinity |
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