octreotide   

GtoPdb Ligand ID: 2055

Synonyms: DRG-0115 | Mycapssa® | Sandostatin® | SMS 201,995
octreotide is an approved drug (FDA (1988))
Comment: Octreotide is a somatostatin mimetic.
As with many peptide molecules there is ambiguity around representations of the stereochemistry of octreotide. The chemical structure shown here does not specifiy stereochemistry and so may differ from representations on other chemical information resources in the Database Links table.
2D Structure
Click here for structure editor
SMILES / InChI / InChIKey
Canonical SMILES NCCCCC1NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(O)C)C(=O)NC(C(O)C)CO)NC(=O)C(Cc1ccccc1)N)Cc1c[nH]c2c1cccc2
Isomeric SMILES NCCCCC1NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(O)C)C(=O)NC(C(O)C)CO)NC(=O)C(Cc1ccccc1)N)Cc1c[nH]c2c1cccc2
InChI InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)
InChI Key DEQANNDTNATYII-UHFFFAOYSA-N
Classification
Compound class Peptide or derivative
Approved drug? Yes (FDA (1988))
IUPAC Name
10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
International Nonproprietary Names
INN number INN
5656 octreotide
Synonyms
DRG-0115 | Mycapssa® | Sandostatin® | SMS 201,995
Database Links
BindingDB Ligand 50175592
CAS Registry No. 83150-76-9 (source: Scifinder)
ChEMBL Ligand CHEMBL262746
DrugBank Ligand DB00104
GtoPdb PubChem SID 135652471
PubChem CID 383414
Search Google for chemical match using the InChIKey DEQANNDTNATYII-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DEQANNDTNATYII
Search PubMed clinical trials octreotide
Search PubMed titles octreotide
Search PubMed titles/abstracts octreotide
Search UniChem for chemical match using the InChIKey DEQANNDTNATYII-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DEQANNDTNATYII
Wikipedia Octreotide