EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:114137 - (2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Default Structure
ChEBI IDCHEBI:114137
ChEBI Name(2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
Stars
DownloadsMolfile
FormulaC27H33FN2O4S
Net Charge0
Average Mass500.636
Monoisotopic Mass500.21451
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)CC1CC1
InChIInChI=1S/C27H33FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-12-11-22(8-7-21-5-4-6-24(28)13-21)14-25(27)34-26(19)17-29(3)16-23-9-10-23/h4-6,11-14,19-20,23,26,31H,9-10,15-18H2,1-3H3/t19-,20-,26-/m0/s1
InChIKeyRFKINOJAXDJBJC-DYLHXGEVSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:114137) is a organofluorine compound (CHEBI:37143)
Manual XrefsDatabases
LSM-25568LINCS