JJ-OX-004
The compound in the structure is the open ring form: CID 170855706; Formula C20H27N3O5; (methoxycarbonylamino)-[4-(undec-10-ynoylamino)phenyl]carbamic acid; InChI InChI=1S/C20H27N3O5/c1-3-4-5-6-7-8-9-10-11-18(24)21-16-12-14-17(15-13-16)23(20(26)27)22-19(25)28-2/h1,12-15H,4-11H2,2H3,(H,21,24)(H,22,25)(H,26,27); InChIKey ZUKWQNRFQWVTFA-UHFFFAOYSA-N: CanonicalSMILES COC(=O)NN(C1=CC=C(C=C1)NC(=O)CCCCCCCCC#C)C(=O)O. JJ-0X-004 IC50 FphB 0.7 +/- 01 microM FphE 40 +/- 10nM
General
Type : Oxadiazolone, Oxadiazol, Alkyne
Chemical_Nomenclature : N-(4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3(2H)-yl)phenyl)undec-10-ynamide
Canonical SMILES : C(CCCCCCCCC(NC1=CC=C(C=C1)N2C(OC(=N2)OC)=O)=O)#C
InChI : InChI=1S\/C20H25N3O4\/c1-3-4-5-6-7-8-9-10-11-18(24)21-16-12-14-17(15-13-16)23-20(25)27-19(22-23)26-2\/h1,12-15H,4-11H2,2H3,(H,21,24)
InChIKey : JLPRETZNERPNJP-UHFFFAOYSA-N
Other name(s) : JJ004 || YW0
Target
Families : JJ-OX-004 ligand of proteins in family
6_AlphaBeta_hydrolase
Hormone-sensitive_lipase_like
Structure :
8T88
Protein :
staau-SA2367
staau-MW2456
References (2)
| Title : An mRNA Display Approach for Covalent Targeting of a Staphylococcus aureus Virulence Factor - Wang_2025_J.Am.Chem.Soc__ |
| Author(s) : Wang S , Woods EC , Jo J , Zhu J , Hansel-Harris A , Holcomb M , Llanos M , Pedowitz NJ , Upadhyay T , Bennett J , Fellner M , Park KW , Zhang A , Valdez TA , Forli S , Chan AI , Cunningham CN , Bogyo M |
| Ref : Journal of the American Chemical Society , : , 2025 |
| Abstract : |
| PubMedSearch : Wang_2025_J.Am.Chem.Soc__ |
| PubMedID: 40013487 |
| Gene_locus related to this paper: staau-MW2456 , staau-SA2367 |
| Title : Development of Oxadiazolone Activity-Based Probes Targeting FphE for Specific Detection of Staphylococcus aureus Infections - Jo_2024_J.Am.Chem.Soc__ |
| Author(s) : Jo J , Upadhyay T , Woods EC , Park KW , Pedowitz NJ , Jaworek-Korjakowska J , Wang S , Valdez TA , Fellner M , Bogyo M |
| Ref : Journal of the American Chemical Society , : , 2024 |
| Abstract : |
| PubMedSearch : Jo_2024_J.Am.Chem.Soc__ |
| PubMedID: 38411555 |
| Gene_locus related to this paper: staau-SA2367 |