Ligand |
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| Ligand Name: N-Formyl 7-Aminocephalosporanic Acid | ||
| Canonical SMILES: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC=O)C2=O)C(O)=O | ||
| Standard InChI: InChI=1S/C11H12N2O6S/c1-5(15)19-2-6-3-20-10-7(12-4-14)9(16)13(10)8(6)11(17)18/h4,7,10H,2-3H2,1H3,(H,12,14)(H,17,18)/t7-,10-/m1/s1 | ||
| HET Code: 2TV | PubChem: 12764266 | |
| DrugBank: - | ChEMBL: CHEMBL1615828 | |
| Molecular Formula: C11H12N2O6S | Mol. Weight: 300.0416 | logP: -1.0821 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 113.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | A | 18.01 | - | Beta-Lactam |  |
Binding Affinity |
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