Ligand |
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| Ligand Name: Ruthenocenyl-7-Aminodesacetoxycephalosporanic Acid | ||
| Canonical SMILES: [Ru]123456789C%10(C(CCC(N[C@H]%11[C@@H]%12N(C(=C(CS%12)C)C(O)=O)C%11=O)=O)=O)[C]1[C]2[C]3[C]4%10.[C]51[C]6[C]7[C]8[C]91 | ||
| Standard InChI: InChI=1S/C17H13N2O5S.C5.Ru/c1-9-8-25-16-13(15(22)19(16)14(9)17(23)24)18-12(21)7-6-11(20)10-4-2-3-5-10;1-2-4-5-3-1;/h13,16H,6-8H2,1H3,(H,18,21)(H,23,24);;/t13-,16-;;/m1../s1 | ||
| HET Code: 8CY | PubChem: 137349708 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H13N2O5RuS | Mol. Weight: 518.95886 | logP: 0.54491 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 103.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 10.29 | - | Beta-Lactam |  |
Binding Affinity |
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