Ligand |
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Ligand Name: Ceftaroline | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB491 | PubChem: 10031560 | |
Synonym(s):
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DrugBank: - | ChEMBL: - | |
Canonical SMILES: CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N2C1=O)C(O)=O)c1nsc(N)n1 | ||
Standard InChI: InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/p+1/b27-13-/t14-,19-/m1/s1 | ||
Molecular Formula: C22H21N8O5S4+ | Mol. Weight: 605.0512 | logP: 1.2973 |
HBD: 3 | HBA: 13 | |
#Rotatable Bonds: 9 | TPSA: 176.87 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Penicillin binding protein 2 prime | A0A0H3JPA5 (A0A0H3JPA5_STAAM) | Staphylococcus aureus (strain Mu50 / ATCC 700699) | 3ZFZ | AI8 |
- |
- |
SHOW |
Penicillin-binding protein 4 | A0A0H2WY27 (A0A0H2WY27_STAAC) | Staphylococcus aureus (strain COL) | 5TW4 | AI8 |
- |
- |
SHOW |
Penicillin-binding protein 4 | A0A0H2WY27 (A0A0H2WY27_STAAC) | Staphylococcus aureus (strain COL) | 5TW8 | AI8 |
- |
- |
SHOW |