Chemical Entities of Biological Interest Ontology

Last uploaded: December 1, 2024
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Preferred Name

nafarelin acetate
Synonyms

nafarelin acetate (anhydrous)

(6-D-(2-naphthyl)alanine)LHRH acetate

nafarelin acetate anhydrous

(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
Definitions

An acetate salt obtained by reaction of nafarelin with one equivalent of acetic acid.
ID

http://purl.obolibrary.org/obo/CHEBI_167202
charge

0
database_cross_reference

PMID:10763842

PMID:11526758

CAS:76932-60-0

PMID:10709427

PMID:11532477

PMID:19066924
definition

An acetate salt obtained by reaction of nafarelin with one equivalent of acetic acid.
formula

C66H83N17O13.C2H4O2
has part

http://purl.obolibrary.org/obo/CHEBI_7445
has role

http://purl.obolibrary.org/obo/CHEBI_50751

http://purl.obolibrary.org/obo/CHEBI_63533
has_exact_synonym

(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
has_obo_namespace

chebi_ontology
has_related_synonym

nafarelin acetate (anhydrous)

(6-D-(2-naphthyl)alanine)LHRH acetate

nafarelin acetate anhydrous
id

CHEBI:167202
in_subset

http://purl.obolibrary.org/obo/chebi#3_STAR
inchi

InChI=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
inchikey

GUJYDLHACHDKAJ-CFWZQLQRSA-N
label

nafarelin acetate
mass

1382.548
monoisotopicmass

1381.65676
notation

CHEBI:167202
prefLabel

nafarelin acetate
smiles

CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)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
treeView

http://purl.obolibrary.org/obo/CHEBI_59230
subClassOf

http://purl.obolibrary.org/obo/CHEBI_59230
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