CHEBI:95509 - 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

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ChEBI Name 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
ChEBI ID CHEBI:95509
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C32H35N3O5
Net Charge 0
Average Mass 541.639
Monoisotopic Mass 541.25767
InChI InChI=1S/C32H35N3O5/c1-22-18-35(23(2)21-36)31(37)28-16-26(11-7-10-24-8-5-4-6-9-24)17-33-30(28)40-29(22)20-34(3)19-25-12-14-27(15-13-25)32(38)39/h4-6,8-9,12-17,22-23,29,36H,10,18-21H2,1-3H3,(H,38,39)/t22-,23-,29-/m0/s1
InChIKey FGMBKJAJBFHUEJ-BOSRLCDASA-N
SMILES C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO
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 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(3-phenylprop-1-ynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CHEBI:95509) is a benzoic acids (CHEBI:22723)
Manual Xref Database
LSM-6888 LINCS
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