Ligand |
||
 | ||
| Ligand Name: Ruthenocenyl-7-Aminocephalosporanic Acid | ||
| Canonical SMILES: [Ru]123456789[C]%10[C]1[C]2[C]3[C]4%10.CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC(=O)C51[C]6[C]7[C]8[C]91)C2=O)C(O)=O | ||
| Standard InChI: InChI=1S/C19H15N2O7S.C5.Ru/c1-10(22)28-8-12-9-29-18-15(17(25)21(18)16(12)19(26)27)20-14(24)7-6-13(23)11-4-2-3-5-11;1-2-4-5-3-1;/h15,18H,6-9H2,1H3,(H,20,24)(H,26,27);;/t15-,18-;;/m1../s1 | ||
| HET Code: TDJ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H15N2O7RuS | Mol. Weight: 576.96436 | logP: 0.08811 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 130.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | B | 9.15 | - | Beta-Lactam |  |
Binding Affinity |
||
- |