CHEBI:116657 - N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-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 Name N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide
ChEBI ID CHEBI:116657
Stars This entity has been manually annotated by a third party.
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Formula C28H35N3O6S
Net Charge 0
Average Mass 541.661
Monoisotopic Mass 541.22466
InChI InChI=1S/C28H35N3O6S/c1-20-17-31(21(2)19-32)38(35,36)26-9-8-22(10-13-28(34)11-4-5-12-28)15-24(26)37-25(20)18-30(3)27(33)23-7-6-14-29-16-23/h6-9,14-16,20-21,25,32,34H,4-5,11-12,17-19H2,1-3H3/t20-,21-,25-/m0/s1
InChIKey WKIFXSCDZKRENS-WATLYSKOSA-N
SMILES C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3(CCCC3)O)O[C@H]1CN(C)C(=O)C4=CN=CC=C4)[C@@H](C)CO
ChEBI Ontology
Outgoing N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide (CHEBI:116657) has functional parent nicotinamide (CHEBI:17154)
N-[[(4S,5R)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2S)-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:116657) is a pyridinecarboxamide (CHEBI:25529)
Manual Xref Database
LSM-28112 LINCS
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