pentagastrin   Click here for help

GtoPdb Ligand ID: 870

Synonyms: AY-6608 | ICI-50123 | Peptavlon®
Approved drug
pentagastrin is an approved drug (FDA (1974))
Compound class: Peptide
Comment: There seems to be some disagreement surrounding the exact chemical structure and stereochemistry of pentagastrin, with the alternative representation being CHEMBL1328, which corresponds to CID 9853654.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCNC(=O)OCC(C)C
Isomeric SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCNC(=O)OCC(C)C
InChI InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1
InChI Key ALXRNCVIQSDJAO-KRCBVYEFSA-N
Peptide Sequence Click here for help
XWMDF
Boc-βAla-Trp-Met-Asp-Phe-NH2
Chemical Modification
N-terminal alanine is (1,1-dimethylethoxy) carbonyl-β-alanine (Boc-βAla); C-terminal phenyalanine is amidated
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Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel