3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CHEBI:96315)

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CHEBI:96315 - 3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea

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ChEBI ID	CHEBI:96315
ChEBI Name	3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea
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Formula	C30H32N4O7S
Net Charge	0
Average Mass	592.674
Monoisotopic Mass	592.19917
SMILES	C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChI	InChI=1S/C30H32N4O7S/c1-20-16-34(21(2)18-35)42(37,38)29-9-6-23(5-4-22-10-12-31-13-11-22)14-27(29)41-28(20)17-33(3)30(36)32-24-7-8-25-26(15-24)40-19-39-25/h6-15,20-21,28,35H,16-19H2,1-3H3,(H,32,36)/t20-,21-,28+/m0/s1
InChIKey	OYKBHWDUAQJSNT-YHGPEZAFSA-N

ChEBI Ontology

Outgoing Relation(s)
	3-(1,3-benzodioxol-5-yl)-1-[[(4S,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea (CHEBI:96315) is a benzodioxoles (CHEBI:38298)

Manual Xrefs	Databases
LSM-7694	LINCS