(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:95872)

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CHEBI:95872 - (2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

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ChEBI ID	CHEBI:95872
ChEBI Name	(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
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Formula	C27H36N4O4S
Net Charge	0
Average Mass	512.676
Monoisotopic Mass	512.24573
SMILES	C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cncnc1
InChI	InChI=1S/C27H36N4O4S/c1-20-15-31(21(2)18-32)36(33,34)27-11-10-23(9-8-22-6-4-5-7-22)12-25(27)35-26(20)17-30(3)16-24-13-28-19-29-14-24/h10-14,19-22,26,32H,4-7,15-18H2,1-3H3/t20-,21-,26-/m0/s1
InChIKey	GVDJVSBPXRZCOM-WOVHNISZSA-N

ChEBI Ontology

Outgoing Relation(s)
	(2S)-2-[(4S,5R)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:95872) is a aromatic ether (CHEBI:35618)

Manual Xrefs	Databases
LSM-7251	LINCS