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
 |
 |
 |
|
 |
|---|---|---|---|---|
| FCYWKTC | triazole | DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivative |
| Identification | |
|---|---|
| ConjuPepDB ID | cpd00904 |
| Smiles | |
| Inchi Key | InChIKey=WKAZZHJGDKTRMN-ZXOSBWISSA-N |
| Molecular weight | 1841.76 |
| Molecular formula | C83H115N19O23S3 |
| Chemical name | Peptide information |
| Sequence (one letter) | FCYWKTC |
| Length | 7 |
| Peptide name | [Tyr3]Octreotide |
| External ID | |
|---|---|
| CAS number | 1207193-14-3 |
| Other information | |
|---|---|
| Application | Anticancer therapy, AR42J cells |
| Conjugate type | amide |
| Linker | N/A |
| Linker Type | triazole |
| Small molecule | DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivative |
| Small molecule CAS | 1207193-09-6 |
| Small molecule structure | |
| Structure method | 1H- and 13C-NMR |
| NMR solvent | CDCl3 |
| Calculated properties | |
|---|---|
| LogP | -7.65261 |
| Rotatable bonds | 39 |
| H bond donor | 19 |
| H bond acceptor | 30 |
| Polar surface area (PSA) | 612.67000 |
| Citations | |||||
|---|---|---|---|---|---|
| ID | Title | Year | Authors | Journal | DOI |
Synthesis of DOTA-Conjugated Multimeric [Tyr3]Octreotide Peptides via a Combination of Cu(I)-Catalyzed "Click"" Cycloaddition and Thio Acid/Sulfonyl Azide ""Sulfo-Click"" Amidation and Their in Vivo Evaluation" | 2010 | Yim, Cheng-Bin; Dijkgraaf, Ingrid; Merkx, Remco; Versluis, Cees; Eek, Annemarie; Mulder, Gwenn E.; Rijkers, Dirk T. S.; Boerman, Otto C.; Liskamp, Rob M. J. | Journal of Medicinal Chemistry | ||
