CHEBI:110094 - N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide
ChEBI ID CHEBI:110094
Stars This entity has been manually annotated by a third party.
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Formula C21H26BrN3O5S
Net Charge 0
Average Mass 512.419
Monoisotopic Mass 511.07765
InChI InChI=1S/C21H26BrN3O5S/c1-14-11-25(15(2)13-26)31(28,29)20-7-6-17(22)9-18(20)30-19(14)12-24(3)21(27)16-5-4-8-23-10-16/h4-10,14-15,19,26H,11-13H2,1-3H3/t14-,15-,19-/m0/s1
InChIKey RBIYCKWDAFMQQR-DOXZYTNZSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO
ChEBI Ontology
Outgoing N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide (CHEBI:110094) has functional parent nicotinamide (CHEBI:17154)
N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide (CHEBI:110094) is a pyridinecarboxamide (CHEBI:25529)
Manual Xref Database
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