Flouroolefin-1
General
Type : Sulfur Compound, Pyrrolidine, Cyclopropyl, Oxadiazol
Chemical_Nomenclature : [(2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium || (2S,3S)-2-amino-4-cyclopropyl-3-[(3R)-3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
Canonical SMILES : CS(=O)(=O)C1=CC(=C(C=C1)C2=NOC(=N2)C(CC3CC3)C(C(=O)N4CCC(C4)F)[NH3+])F || CS(=O)(=O)C1=CC(=C(C=C1)C2NC(ON2)C(CC3CC3)C(C(=O)N4CCC(C4)F)N)F
InChI : InChI=1S\/C20H24F2N4O4S\/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26\/h4-5,9,11-12,15,17H,2-3,6-8,10,23H2,1H3\/p+1\/t12-,15-,17-\/m0\/s1 || InChI=1S\/C20H28F2N4O4S\/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26\/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3\/t12-,15-,17-,18+,19?\/m0\/s1
InChIKey : FSNIVKZQDIWUIY-NUTKFTJISA-O || FSNIVKZQDIWUIY-NUTKFTJISA-N || PTAHVQJZNFGPHN-WFWWEWPISA-N
Other name(s) : Alpha-amino acid pyrrolidide 43 || BDBM11681 || 3c43 || 315 || DB06993 || SCHEMBL2893606 || CHEMBL1198584 || (2S,3S)-4-cyclopropyl-3-[3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium\; 2,2,2-trifluoroacetate
MW : 454.49
Formula : C20H24F2N4O4S || C20H28F2N4O4S
CAS_number :
PubChem : 44629662, 11527020, 60206636
UniChem : FSNIVKZQDIWUIY-NUTKFTJISA-O, FSNIVKZQDIWUIY-NUTKFTJISA-N, PTAHVQJZNFGPHN-WFWWEWPISA-N
Target
Families : Flouroolefin-1 ligand of proteins in family
DPP4N_Peptidase_S9
Structure :
3C43
Protein :
human-DPP4
References (1)
| Title : Fluoroolefins as amide bond mimics in dipeptidyl peptidase IV inhibitors - Edmondson_2008_Bioorg.Med.Chem.Lett_18_2409 |
| Author(s) : Edmondson SD , Wei L , Xu J , Shang J , Xu S , Pang J , Chaudhary A , Dean DC , He H , Leiting B , Lyons KA , Patel RA , Patel SB , Scapin G , Wu JK , Beconi MG , Thornberry NA , Weber AE |
| Ref : Bioorganic & Medicinal Chemistry Lett , 18 :2409 , 2008 |
| Abstract : |
| PubMedSearch : Edmondson_2008_Bioorg.Med.Chem.Lett_18_2409 |
| PubMedID: 18331795 |
| Gene_locus related to this paper: human-DPP4 |