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
 |
 |
 |
|
 |
|---|---|---|---|---|
| WAAW | Neomycin B derivative |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00898 |
| Smiles | |
| Inchi Key | InChIKey=VLHJHMPDUQLPLU-NVORAYENSA-N |
| Molecular weight | 3570.75 |
| Molecular formula | C170H251N25O58 |
| Chemical name | Peptide information |
| Sequence (one letter) | WAAW |
| Length | 4 |
| Peptide name | tetrapeptide |
| External ID | |
|---|---|
| CAS number | 1232235-94-7 |
| Other information | |
|---|---|
| Application | Antimicrobial therapy, antibacterial (P. aeruginosa) |
| Additional function | Overcome drug resistance |
| Conjugate type | triazole |
| Linker | no |
| Small molecule | Neomycin B derivative |
| Small molecule CAS | 1000022-45-6 |
| Small molecule structure | |
| Calculated properties | |
|---|---|
| LogP | 9.65150 |
| Rotatable bonds | 81 |
| H bond donor | 29 |
| H bond acceptor | 47 |
| Polar surface area (PSA) | 1092.09000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Evaluation of amphiphilic aminoglycoside-peptide triazole conjugates as antibacterial agents | 2010 | Bera, Smritilekha; Zhanel, George G.; Schweizer, Frank | Bioorganic & Medicinal Chemistry | ||
