nafarelin acetate hydrate (CHEBI:7446)

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CHEBI:7446 - nafarelin acetate hydrate

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ChEBI ID	CHEBI:7446
ChEBI Name	nafarelin acetate hydrate
Stars
Definition	A hydrate that is the monohydrate form of nafarelin acetate.
Last Modified	19 January 2021
Downloads	Molfile

Formula	C2H4O2.C66H83N17O13.H2O
Net Charge	0
Average Mass	1400.563
Monoisotopic Mass	1399.66732
SMILES	CC(=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
InChI	InChI=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
InChIKey	FSBTYDWUUWLHBD-UDXTWCDOSA-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 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
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 hydrate	ChEBI
nafarelin acetate hydrate	KEGG DRUG
nafarelin acetate salt hydrate	ChEBI
RS-94991-298	ChemIDplus
L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-3-(2-naphthyl)-D-alanyl-L-leucyl-L-arginyl-L-prolyl-glycinamide; acetic acid; hydrate	ChEBI

Brand Name	Source
Synarel	KEGG DRUG

Manual Xrefs	Databases
D00990	KEGG DRUG

Registry Numbers	Sources
CAS:86220-42-0	ChemIDplus

Citations