Ligand |
||
 | ||
| Ligand Name: cefoxitin | ||
| Canonical SMILES: CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1 | ||
| HET Code: 1S7 | PubChem: 441199 | |
| DrugBank: DB01331 | ChEMBL: CHEMBL996 | |
| Molecular Formula: C16H17N3O7S2 | Mol. Weight: 427.05078 | logP: 0.0986 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 7 | TPSA: 148.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | B | 21.88 | - | Beta-Lactam |  |
Binding Affinity |
||
- |