CHEBI:177453 - Elagolix

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Elagolix
ChEBI ID CHEBI:177453
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H30F5N3O5
Net Charge 0
Average Mass 631.600
Monoisotopic Mass 631.21056
InChI InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1
InChIKey HEAUOKZIVMZVQL-VWLOTQADSA-N
SMILES FC1=C(C2=C(N(C(=O)N(C[C@H](NCCCC(O)=O)C3=CC=CC=C3)C2=O)CC4=C(C=CC=C4F)C(F)(F)F)C)C=CC=C1OC
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing Elagolix (CHEBI:177453) has functional parent γ-amino acid (CHEBI:33707)
Elagolix (CHEBI:177453) is a organonitrogen compound (CHEBI:35352)
Elagolix (CHEBI:177453) is a organooxygen compound (CHEBI:36963)
IUPAC Name
4-[[(1R)-2-[5-(2-luoro-3-methoxyphenyl)-3-[[2-luoro-6-(triluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
Manual Xrefs Databases
5293 DrugCentral
9425680 ChemSpider
D09335 KEGG DRUG
DB11979 KEGG DRUG
F5O PDBeChem
View more database links
Registry Number Type Source
834153-87-6 CAS Registry Number ChemIDplus