Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help

A1C8J

Summary
Name:(2E)-N-{(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl}-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
Synonyms:Asivatrep
Formula:C21 H22 F5 N3 O3 S
Formal charge:0
Formula weight:491.475 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2E)-N-{(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl}-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
OpenEye OEToolkits3.1.0.0(~{E})-~{N}-[(1~{R})-1-[3,5-bis(fluoranyl)-4-(methylsulfonylamino)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CCCc1nc(ccc1/C=C/C(=O)NC(C)c1cc(F)c(NS(C)(=O)=O)c(F)c1)C(F)(F)F
InChIInChI1.06InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1
InChIKeyInChI1.06UKGJZDSUJSPAJL-YPUOHESYSA-N
SMILES_CANONICALCACTVS3.385CCCc1nc(ccc1/C=C/C(=O)N[C@H](C)c2cc(F)c(N[S](C)(=O)=O)c(F)c2)C(F)(F)F
SMILESCACTVS3.385CCCc1nc(ccc1C=CC(=O)N[CH](C)c2cc(F)c(N[S](C)(=O)=O)c(F)c2)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCCc1c(ccc(n1)C(F)(F)F)/C=C/C(=O)N[C@H](C)c2cc(c(c(c2)F)NS(=O)(=O)C)F
SMILESOpenEye OEToolkits3.1.0.0CCCc1c(ccc(n1)C(F)(F)F)C=CC(=O)NC(C)c2cc(c(c(c2)F)NS(=O)(=O)C)F

254587

PDB entries from 2026-06-03

PDB statisticsPDBj update infoContact PDBjnumon