 |
| Ligand Name: Ruthenocenyl-7-Aminodesacetoxycephalosporanic Acid |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB396 |
PubChem:
137349708
|
Synonym(s):
- [(1,2,3,4,5-eta)-1-{4-[(2-carboxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl)amino]-4-oxobutanoyl}cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
|
| DrugBank: - |
ChEMBL: - |
| 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 |
| Molecular Formula: C22H13N2O5RuS |
Mol. Weight: 518.95886 |
logP: 0.54491 |
| HBD: 2 | HBA: 5 |
| #Rotatable Bonds: 6 | TPSA: 103.78 |