EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:130357 - 3-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

ChEBI IDCHEBI:130357
ChEBI Name3-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
Stars
DownloadsMolfile
FormulaC23H29N3O4S
Net Charge0
Average Mass443.569
Monoisotopic Mass443.18788
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O
InChIInChI=1S/C23H29N3O4S/c1-16-13-26(17(2)15-27)31(28,29)23-9-8-20(19-7-5-6-18(10-19)12-24)11-21(23)30-22(16)14-25(3)4/h5-11,16-17,22,27H,13-15H2,1-4H3/t16-,17+,22+/m0/s1
InChIKeyLWEPDIWGKODBDO-GSHUGGBRSA-N
ChEBI Ontology
Outgoing Relation(s)
3-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:130357) is a benzenes (CHEBI:22712)
3-[(4S,5S)-5-[(dimethylamino)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:130357) is a nitrile (CHEBI:18379)
Manual XrefsDatabases
LSM-41906LINCS