2-[[[(2R,3R)-8-bromo-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 (Q27168717)

MLS003129093 (English)

2-[[[(2R,3S)-8-bromo-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

10 October 2016

stereoisomer of

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₃H₂₈BrN₃O₅

1 reference

MLS003129093 (English)

10 October 2016

canonical SMILES

CC1CN(C(=O)C2=CC(=CN=C2OC1CN(C)CC3=CC=CC=C3C(=O)O)Br)C(C)CO

1 reference

MLS003129093 (English)

10 October 2016

isomeric SMILES

C[C@@H]1CN(C(=O)C2=CC(=CN=C2O[C@H]1CN(C)CC3=CC=CC=C3C(=O)O)Br)[C@@H](C)CO

1 reference

MLS003129093 (English)

InChI=1S/C23H28BrN3O5/c1-14-10-27(15(2)13-28)22(29)19-8-17(24)9-25-21(19)32-20(14)12-26(3)11-16-6-4-5-7-18(16)23(30)31/h4-9,14-15,20,28H,10-13H2,1-3H3,(H,30,31)/t14-,15+,20+/m1/s1

10 October 2016

Identifiers

InChI

1 reference

MLS003129093 (English)

NTJUTHLQVNPFFN-SIFCLUCFSA-N

10 October 2016

InChIKey

2 references

MLS003129093 (English)

10 October 2016

stated in

ChEBI release 2020-09-01

1 reference

2-{[({(2R,3R)-8-Bromo-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl}methyl)(methyl)amino]methyl}benzoic acid (English)

10 October 2016

2 references

MLS003129093 (English)

matched by identifier from

10 October 2016

InChIKey

NTJUTHLQVNPFFN-SIFCLUCFSA-N

ChEBI ID

96614

mapping relation type

2 references

2-[[[(2R,3R)-8-bromo-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 (English)