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CHEBI:167202 - nafarelin acetate

Default Structure
ChEBI IDCHEBI:167202
ChEBI Namenafarelin acetate
Stars
DefinitionAn acetate salt obtained by reaction of nafarelin with one equivalent of acetic acid.
Last Modified19 January 2021
SubmitterAdnan
DownloadsMolfile
FormulaC2H4O2.C66H83N17O13
Net Charge0
Average Mass1382.548
Monoisotopic Mass1381.65676
SMILESCC(=O)O.CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc2ccccc12)NC(=O)[C@H](Cc1cncn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIInChI=1S/C66H83N17O13.C2H4O2/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46;1-2(3)4/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4)/t46-,47-,48-,49-,50+,51-,52-,53-,54-;/m0./s1
InChIKeyGUJYDLHACHDKAJ-CFWZQLQRSA-N
Roles Classification
Biological Role:
gonadotropin releasing hormone agonist  Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
Applications:
anti-estrogen  A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present.
gonadotropin releasing hormone agonist  Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
ChEBI Ontology
Outgoing Relation(s)
nafarelin acetate (CHEBI:167202) has part nafarelin (CHEBI:7445)
nafarelin acetate (CHEBI:167202) has role anti-estrogen (CHEBI:50751)
nafarelin acetate (CHEBI:167202) has role gonadotropin releasing hormone agonist (CHEBI:63533)
nafarelin acetate (CHEBI:167202) is a acetate salt (CHEBI:59230)
Incoming Relation(s)
nafarelin acetate hydrate (CHEBI:7446) has part nafarelin acetate (CHEBI:167202)
IUPAC Name 
(2S)-N-(2-amino-2-oxoethyl)-1-{(2S,5S,8R,11S,14S,17S,20S)-2-(3-carbamimidamidopropyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-20-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-8-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22-heptaoxo-22-[(2S)-5-oxopyrrolidin-2-yl]-3,6,9,12,15,18,21-heptaazadocosan-1-oyl}pyrrolidine-2-carboxamide acetate
Synonyms  Source
(6-D-(2-naphthyl)alanine)LHRH acetateChemIDplus
nafarelin acetate (anhydrous)ChEBI
nafarelin acetate anhydrousChemIDplus
Registry NumbersSources
CAS:76932-60-0ChemIDplus
Citations