4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:109925)

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CHEBI:109925 - 4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

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ChEBI ID	CHEBI:109925
ChEBI Name	4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
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Formula	C28H32N4O4S
Net Charge	0
Average Mass	520.655
Monoisotopic Mass	520.21443
SMILES	C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)Cc1ccccn1
InChI	InChI=1S/C28H32N4O4S/c1-20-16-32(21(2)19-33)37(34,35)28-12-11-24(23-9-7-22(15-29)8-10-23)14-26(28)36-27(20)18-31(3)17-25-6-4-5-13-30-25/h4-14,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27-/m1/s1
InChIKey	JOUFKROXUSGCKL-PBDKAQRYSA-N

ChEBI Ontology

Outgoing Relation(s)
	4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:109925) is a benzenes (CHEBI:22712)
	4-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:109925) is a nitrile (CHEBI:18379)

Manual Xrefs	Databases
LSM-21352	LINCS