N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide (CHEBI:96095)

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CHEBI:96095 - N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide

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ChEBI ID	CHEBI:96095
ChEBI Name	N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
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Downloads	Molfile

Formula	C25H31N3O6S
Net Charge	0
Average Mass	501.605
Monoisotopic Mass	501.19336
SMILES	COCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C
InChI	InChI=1S/C25H31N3O6S/c1-18-14-28(19(2)16-29)35(31,32)24-10-9-20(7-8-21-6-5-11-26-13-21)12-22(24)34-23(18)15-27(3)25(30)17-33-4/h5-6,9-13,18-19,23,29H,14-17H2,1-4H3/t18-,19-,23+/m1/s1
InChIKey	UDDMVFRUSJXUEW-PWHSHALESA-N

ChEBI Ontology

Outgoing Relation(s)
	N-[[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[2-(3-pyridinyl)ethynyl]-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide (CHEBI:96095) is a aromatic ether (CHEBI:35618)

Manual Xrefs	Databases
LSM-7474	LINCS