triptorelin   Click here for help

GtoPdb Ligand ID: 1177

Synonyms: CL 118532 | CL-118532 | Decapeptyl® | Pamorelin® | Trelstar® | Triptodur®
Approved drug
triptorelin is an approved drug (FDA (2001))
Comment: As is the case with many peptide molecules, there is some ambiguity as to the stereochemistry of triptorelin, therefore the chemical structure shown here may vary slightly from that displayed on the resources linked to from the table above. The marketed formulations contain triptorelin pamoate (PubChem CID 25074469) or triptorelin acetate (PubChem CID 25080282).
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1nc[nH]c1
Isomeric SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1nc[nH]c1
InChI InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
InChI Key VXKHXGOKWPXYNA-PGBVPBMZSA-N
References
1. Beckers T, Bernd M, Kutscher B, K├╝hne R, Hoffmann S, Reissmann T. (2001)
Structure-function studies of linear and cyclized peptide antagonists of the GnRH receptor.
Biochem Biophys Res Commun, 289 (3): 653-63. [PMID:11726197]