Ligand |
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| Ligand Name: cephalosporin C | ||
| Canonical SMILES: CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O | ||
| Standard InChI: InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1 | ||
| HET Code: 0MU | PubChem: 65536 | |
| DrugBank: DB03313 | ChEMBL: CHEMBL482858 | |
| Molecular Formula: C16H21N3O8S | Mol. Weight: 415.10495 | logP: -1.1297 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 9 | TPSA: 176.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 62 | A | 19.07 | - | Beta-Lactam |  |
Binding Affinity |
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