CHEBI:102235 - 2-[(3S,6aR,8R,10aR)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide

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ChEBI Name 2-[(3S,6aR,8R,10aR)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide
ChEBI ID CHEBI:102235
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C21H25F2N3O4S
Net Charge 0
Average Mass 453.505
Monoisotopic Mass 453.15338
InChI InChI=1S/C21H25F2N3O4S/c22-14-5-13(6-15(23)7-14)9-26-10-16(27)11-29-12-19-18(26)2-1-17(30-19)8-20(28)25-21-24-3-4-31-21/h3-7,16-19,27H,1-2,8-12H2,(H,24,25,28)/t16-,17+,18+,19-/m0/s1
InChIKey HLMLEGKKEQKEEG-MANSERQUSA-N
SMILES C1C[C@@H]2[C@H](COC[C@H](CN2CC3=CC(=CC(=C3)F)F)O)O[C@H]1CC(=O)NC4=NC=CS4
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 2-[(3S,6aR,8R,10aR)-1-[(3,5-difluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-thiazolyl)acetamide (CHEBI:102235) is a aromatic amine (CHEBI:33860)
Manual Xref Database
LSM-13591 LINCS
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