antarelix   

GtoPdb Ligand ID: 1189

Synonyms: D-23234 | EP 24332
Comment: There is some ambiguity surrounding the exact stereochemistry of antarelix. The structure shown here matches that in the PubChem entry linked to above, while another representation is shown by CID 70697627 and CHEMBL2103945.
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C)CCCCNC(C)C)CC(C)C)CCCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
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)NC(C(=O)N)C)CCCCNC(C)C)CC(C)C)CCCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI InChI=1S/C74H100ClN15O14/c1-43(2)35-57(66(96)84-56(19-10-11-32-79-44(3)4)73(103)90-34-14-20-63(90)72(102)81-45(5)64(76)94)85-65(95)55(18-9-12-33-80-74(77)104)83-68(98)59(38-48-24-29-54(93)30-25-48)88-71(101)62(42-91)89-70(100)61(40-50-15-13-31-78-41-50)87-69(99)60(37-47-22-27-53(75)28-23-47)86-67(97)58(82-46(6)92)39-49-21-26-51-16-7-8-17-52(51)36-49/h7-8,13,15-17,21-31,36,41,43-45,55-63,79,91,93H,9-12,14,18-20,32-35,37-40,42H2,1-6H3,(H2,76,94)(H,81,102)(H,82,92)(H,83,98)(H,84,96)(H,85,95)(H,86,97)(H,87,99)(H,88,101)(H,89,100)(H3,77,80,104)/t45?,55-,56+,57+,58-,59+,60+,61-,62+,63-/m1/s1
InChI Key NOENHWMKHNSHGX-FAZSUBJTSA-N
Classification
Compound class Peptide or derivative
International Nonproprietary Names
INN number INN
7079 teverelix
Synonyms
D-23234 | EP 24332
Comments
There is some ambiguity surrounding the exact stereochemistry of antarelix. The structure shown here matches that in the PubChem entry linked to above, while another representation is shown by CID 70697627 and CHEMBL2103945.
Database Links
CAS Registry No. 151272-78-5 (source: Scifinder)
GtoPdb PubChem SID 135651992
PubChem CID 16132443
Search Google for chemical match using the InChIKey NOENHWMKHNSHGX-FAZSUBJTSA-N
Search Google for chemicals with the same backbone NOENHWMKHNSHGX
Search PubMed clinical trials teverelix
Search PubMed titles teverelix
Search PubMed titles/abstracts teverelix
Search UniChem for chemical match using the InChIKey NOENHWMKHNSHGX-FAZSUBJTSA-N
Search UniChem for chemicals with the same backbone NOENHWMKHNSHGX