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CHEBI:7446 - nafarelin acetate hydrate

ChEBI IDCHEBI:7446
ChEBI Namenafarelin acetate hydrate
Stars
DefinitionA hydrate that is the monohydrate form of nafarelin acetate.
Last Modified19 January 2021
DownloadsMolfile
FormulaC2H4O2.C66H83N17O13.H2O
Net Charge0
Average Mass1400.563
Monoisotopic Mass1399.66732
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.O
InChIInChI=1S/C66H83N17O13.C2H4O2.H2O/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);1H2/t46-,47-,48-,49-,50+,51-,52-,53-,54-;;/m0../s1
InChIKeyFSBTYDWUUWLHBD-UDXTWCDOSA-N
Roles Classification
Biological Role:
gonadotropin releasing hormone agonist  Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
Applications:
gonadotropin releasing hormone agonist  Any drug which binds to gonadotropin-releasing hormone receptors and triggers a response.
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.
ChEBI Ontology
Outgoing Relation(s)
nafarelin acetate hydrate (CHEBI:7446) has part nafarelin acetate (CHEBI:167202)
nafarelin acetate hydrate (CHEBI:7446) has role anti-estrogen (CHEBI:50751)
nafarelin acetate hydrate (CHEBI:7446) has role gonadotropin releasing hormone agonist (CHEBI:63533)
nafarelin acetate hydrate (CHEBI:7446) is a hydrate (CHEBI:35505)
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—water (1/1)
Synonyms  Source
nafarelin acetate hydrateKEGG DRUG
nafarelin acetate salt hydrateChEBI
5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-3-(2-naphthyl)-D-alanyl-L-leucyl-L-arginyl-L-prolylglycinamide acetate salt hydrateChEBI
L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-3-(2-naphthyl)-D-alanyl-L-leucyl-L-arginyl-L-prolyl-glycinamide; acetic acid; hydrateChEBI
RS-94991-298ChemIDplus
Brand Name  Source
SynarelKEGG DRUG
Manual XrefsDatabases
D00990KEGG DRUG
Registry NumbersSources
CAS:86220-42-0ChemIDplus
Citations