EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:128927 - 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide

ChEBI IDCHEBI:128927
ChEBI Name2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide
Stars
DownloadsMolfile
FormulaC24H28ClN3O5
Net Charge0
Average Mass473.957
Monoisotopic Mass473.17175
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cccnc2)O1)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H28ClN3O5/c25-18-5-3-16(4-6-18)11-27-23(30)10-20-7-8-21-22(33-20)15-32-14-19(29)13-28(21)24(31)17-2-1-9-26-12-17/h1-6,9,12,19-22,29H,7-8,10-11,13-15H2,(H,27,30)/t19-,20+,21-,22+/m1/s1
InChIKeyKLOUJDPVGPBPRV-MBDNFAEBSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide (CHEBI:128927) is a aromatic carboxylic acid (CHEBI:33859)
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(4-chlorophenyl)methyl]acetamide (CHEBI:128927) is a pyridinemonocarboxylic acid (CHEBI:26420)
Manual XrefsDatabases
LSM-40479LINCS