4-Oxo-beta-Lactam-B114
In the structure the beta-lactam ring is described as open
General
Type : Piperazine,Carboxamide,beta-Lactam
Chemical_Nomenclature : ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide
Canonical SMILES : c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br
InChI : InChI=1S\/C25H30BrN3O3\/c26-22-6-4-20(5-7-22)17-28-10-12-29(13-11-28)18-21-2-1-3-23(16-21)27-24(31)25(19-30)8-14-32-15-9-25\/h1-7,16,19H,8-15,17-18H2,(H,27,31)
InChIKey : PPXXFRMHSKGYSK-UHFFFAOYSA-N
Other name(s) : S9Z
MW : 500.43
Formula : C25H30BrN3O3
CAS_number :
PubChem : 156022760
UniChem : PPXXFRMHSKGYSK-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : 4-Oxo-beta-Lactam-B114 ligand of proteins in family: DPP4N_Peptidase_S9
Stucture : 7AYQ Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B114 (replaces 6T6T withdrawn)
Protein : human-DPP8
References (1)
| Title : Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9 - Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| Author(s) : Carvalho LAR , Ross B , Fehr L , Bolgi O , Wohrle S , Lum KM , Podlesainski D , Vieira AC , Kiefersauer R , Felix R , Rodrigues T , Lucas SD , Gross O , Geiss-Friedlander R , Cravatt BF , Huber R , Kaiser M , Moreira R |
| Ref : Angew Chem Int Ed Engl , : , 2022 |
| Abstract : Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| ESTHER : Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| PubMedSearch : Carvalho_2022_Angew.Chem.Int.Ed.Engl_61_e202210498 |
| PubMedID: 36089535 |
| Gene_locus related to this paper: human-DPP8 , human-DPP9 |