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CHEBI:135961 - degarelix

ChEBI IDCHEBI:135961
ChEBI Namedegarelix
Stars
Last Modified23 February 2017
DownloadsMolfile
FormulaC82H103ClN18O16
Net Charge0
Average Mass1632.289
Monoisotopic Mass1630.74880
SMILES[H][C@@]1(C(=O)Nc2ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)C(=O)N[C@H](Cc3ccc(NC(N)=O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@H](C)C(N)=O)cc2)CC(=O)NC(=O)N1
InChIInChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1
InChIKeyMEUCPCLKGZSHTA-XYAYPHGZSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
degarelix (CHEBI:135961) is a polypeptide (CHEBI:15841)
Synonyms  Source
degarelix acetateDrugCentral
firmagonDrugCentral
Manual XrefsDatabases
4379DrugCentral
Registry NumbersSources
CAS:214766-78-6DrugCentral