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CHEBI:119561 - N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide

ChEBI IDCHEBI:119561
ChEBI NameN-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide
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DownloadsMolfile
FormulaC30H33N3O6S
Net Charge0
Average Mass563.676
Monoisotopic Mass563.20901
SMILESCOc1ccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
InChIInChI=1S/C30H33N3O6S/c1-21-18-33(22(2)20-34)40(36,37)29-15-12-24(9-8-23-10-13-25(38-4)14-11-23)17-27(29)39-28(21)19-32(3)30(35)26-7-5-6-16-31-26/h5-7,10-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28-/m0/s1
InChIKeyWYRLQFCCGHRJLO-TYPXCFOJSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyridinecarboxamide (CHEBI:119561) is a pyridinecarboxamide (CHEBI:25529)
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