Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

GJ2

Summary
Name:4-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide
Formula:C18 H17 F3 N2 O4 S2
Formal charge:0
Formula weight:446.464 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[3-(phenylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C18H17F3N2O4S2/c19-18(20,21)12-14-23-29(26,27)17-10-8-15(9-11-17)5-4-13-22-28(24,25)16-6-2-1-3-7-16/h1-3,6-11,22-23H,12-14H2
InChIKeyInChI1.03YOHZJJJIFGXOPP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
SMILESCACTVS3.385FC(F)(F)CCN[S](=O)(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)NCCC(F)(F)F
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)S(=O)(=O)NCCC(F)(F)F

218500

PDB entries from 2024-04-17

PDB statisticsPDBj update infoContact PDBjnumon