Use the buttons at the bottom of Jsmol viewer to see different representations, ON/OFF Hydrogens, and ON/OFF rotation.
3D model is for representation purpose only.
.
.
Schematic representation of peptide, linker and drug in the peptide-drug conjugates
 |
 |
 |
|
 |
|---|---|---|---|---|
| VXGSWSXXFQVIA | PEG | Vancomycin |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00239 |
| Smiles | |
| Inchi Key | InChIKey=BMMJGIJFCYGBEQ-RSZQWTPGSA-N |
| Molecular weight | 3078.32 |
| Molecular formula | C141H193Cl2N31O43 |
| Chemical name | Peptide information |
| Sequence (one letter) | VXGSWSXXFQVIA |
| Length | 13 |
| Peptide name | tridecaptin A1 |
| External ID | |
|---|---|
| CAS number | 1832593-74-4 |
| Other information | |
|---|---|
| Application | Antimicrobial, antibacterial, Gram-negative Klebsiella) |
| Additional function | Increased efficacy |
| Pharmacological class | antimicrobial, antibacterial |
| Conjugate type | amide |
| Linker | N/A |
| Linker Type | PEG |
| Small molecule | Vancomycin |
| Small molecule CAS | 1404-90-6 |
| Small molecule structure | |
| Structure method | 1H- anf 13C-NMR |
| NMR solvent | CDCl3 |
| Calculated properties | |
|---|---|
| LogP | -13.34943 |
| Rotatable bonds | 71 |
| H bond donor | 40 |
| H bond acceptor | 49 |
| Polar surface area (PSA) | 1156.62000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Synthesis of Tridecaptin-Antibiotic Conjugates with in Vivo Activity against Gram-Negative Bacteria | 2015 | Cochrane, Stephen A.; Li, Xuefeng; He, Sisi; Yu, Min; Wu, Min; Vederas, John C. | Journal of Medicinal Chemistry | ||
