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CHEBI:109944 - 3-[[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

ChEBI IDCHEBI:109944
ChEBI Name3-[[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
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DownloadsMolfile
FormulaC28H33N3O5
Net Charge0
Average Mass491.588
Monoisotopic Mass491.24202
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C28H33N3O5/c1-18-14-31(19(2)17-32)27(33)24-12-21(10-9-20-7-8-20)13-29-26(24)36-25(18)16-30(3)15-22-5-4-6-23(11-22)28(34)35/h4-6,11-13,18-20,25,32H,7-8,14-17H2,1-3H3,(H,34,35)/t18-,19+,25-/m1/s1
InChIKeyUQQOYFSIYPJILQ-HHJKRLRDSA-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)
3-[[[(2S,3R)-8-(2-cyclopropylethynyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:109944) is a benzoic acids (CHEBI:22723)
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