CHEBI:135910 - ganirelix

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ChEBI Name ganirelix ChEBI ID CHEBI:135910 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C80H113ClN18O13 Net Charge 0 Average Mass 1570.322 Monoisotopic Mass 1568.84230 InChI InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1 InChIKey GJNXBNATEDXMAK-PFLSVRRQSA-N SMILES C([C@@H](NC([C@@H](NC([C@H](NC([C@H](CC1=CC=C(C=C1)O)NC([C@@H](NC([C@H](NC([C@@H](CC2=CC=C(C=C2)Cl)NC([C@@H](CC3=CC=4C(C=C3)=CC=CC4)NC(C)=O)=O)=O)CC=5C=CC=NC5)=O)CO)=O)=O)CCCCN=C(NCC)NCC)=O)CC(C)C)=O)CCCCN=C(NCC)NCC)(=O)N6[C@H](C(N[C@@H](C(N)=O)C)=O)CCC6 Roles Classification Chemical Role(s): Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound ) View more via ChEBI Ontology ChEBI Ontology Outgoing ganirelix (CHEBI:135910) is a polypeptide (CHEBI:15841) Synonyms Sources ganirelix acetate DrugCentral orgalutran DrugCentral Manual Xref Database 1279 DrugCentral View more database links Registry Number Type Source 124904-93-4 CAS Registry Number DrugCentral Last Modified 23 February 2017