N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-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:96468)

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CHEBI:96468 - N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-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

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ChEBI ID	CHEBI:96468
ChEBI Name	N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-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
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Formula	C28H35N3O6S
Net Charge	0
Average Mass	541.670
Monoisotopic Mass	541.22466
SMILES	C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@@H]1CN(C)C(=O)c1cccnc1
InChI	InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21-,25-/m1/s1
InChIKey	WKIFXSCDZKRENS-DNRQZRRGSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide (CHEBI:96468) has functional parent nicotinamide (CHEBI:17154)
	N-[[(4R,5S)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide (CHEBI:96468) is a pyridinecarboxamide (CHEBI:25529)

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