EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:128001 - 4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol

ChEBI IDCHEBI:128001
ChEBI Name4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol
Stars
DownloadsMolfile
FormulaC21H30N2O4S
Net Charge0
Average Mass406.548
Monoisotopic Mass406.19263
SMILESCC(C)(O)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1
InChIInChI=1S/C21H30N2O4S/c1-21(2,25)11-10-16-6-8-17(9-7-16)20-18-14-22(28(3,26)27)12-4-5-13-23(18)19(20)15-24/h6-9,18-20,24-25H,4-5,12-15H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyYEHATWKIPRQBPF-SLFFLAALSA-N
ChEBI Ontology
Outgoing Relation(s)
4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol (CHEBI:128001) is a azetidines (CHEBI:38777)
4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol (CHEBI:128001) is a benzenes (CHEBI:22712)
4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol (CHEBI:128001) is a ring assembly (CHEBI:36820)
Manual XrefsDatabases
LSM-39557LINCS