CHEBI:102162 - 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide

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ChEBI Name 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide
ChEBI ID CHEBI:102162
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C24H28FN3O5
Net Charge 0
Average Mass 457.496
Monoisotopic Mass 457.20130
InChI InChI=1S/C24H28FN3O5/c25-18-3-1-2-16(10-18)12-27-23(30)11-20-4-5-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-6-8-26-9-7-17/h1-3,6-10,19-22,29H,4-5,11-15H2,(H,27,30)/t19-,20+,21+,22-/m0/s1
InChIKey VWRSVZSWDSMGOW-CBPXPLCBSA-N
SMILES C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide (CHEBI:102162) is a aromatic carboxylic acid (CHEBI:33859)
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide (CHEBI:102162) is a pyridinemonocarboxylic acid (CHEBI:26420)
Manual Xref Database
LSM-13521 LINCS
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