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CHEBI:103804 - 4-[(4S,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

ChEBI IDCHEBI:103804
ChEBI Name4-[(4S,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
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DownloadsMolfile
FormulaC29H32FN3O4S
Net Charge0
Average Mass537.657
Monoisotopic Mass537.20976
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)Cc1cccc(F)c1
InChIInChI=1S/C29H32FN3O4S/c1-20-16-33(21(2)19-34)38(35,36)29-12-11-25(24-9-7-22(15-31)8-10-24)14-27(29)37-28(20)18-32(3)17-23-5-4-6-26(30)13-23/h4-14,20-21,28,34H,16-19H2,1-3H3/t20-,21-,28-/m0/s1
InChIKeyPEEJAUXHJGOSQX-CZBREUMFSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
4-[(4S,5R)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:103804) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
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