octreotide   Click here for help

GtoPdb Ligand ID: 2055

Synonyms: DRG-0115 | Mycapssa® | Sandostatin® | SMS 201,995
Approved drug
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.
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2D Structure
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SMILES / InChI / InChIKey
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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 Click here for help
Compound class Peptide or derivative
Approved drug? Yes (FDA (1988))
IUPAC Name Click here for help
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 Click here for help
INN number INN
5656 octreotide
Synonyms Click here for help
DRG-0115 | Mycapssa® | Sandostatin® | SMS 201,995
Database Links Click here for help
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
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Search UniChem for chemical match using the InChIKey DEQANNDTNATYII-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DEQANNDTNATYII
Wikipedia Octreotide