data_R1J
# 
_chem_comp.id                                    R1J 
_chem_comp.name                                  "(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(prop-2-yn-1-yl)oxy]methyl}piperazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 F4 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-01-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        436.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R1J 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6VKW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
R1J C02 C1  C 0 1 Y N N N N N 12.937 19.951 0.697  3.240  -1.313 0.372  C02 R1J 1  
R1J C03 C2  C 0 1 Y N N N N N 13.411 19.711 -0.574 2.004  -1.578 -0.190 C03 R1J 2  
R1J C04 C3  C 0 1 Y N N N N N 14.560 18.960 -0.756 1.420  -0.659 -1.043 C04 R1J 3  
R1J C05 C4  C 0 1 N N N N N N 15.089 18.693 -2.153 0.074  -0.950 -1.654 C05 R1J 4  
R1J C07 C5  C 0 1 N N N N N N 13.969 16.478 -2.072 -0.885 1.021  -0.625 C07 R1J 5  
R1J C08 C6  C 0 1 N N N N N N 14.217 14.999 -2.382 -1.885 1.493  0.436  C08 R1J 6  
R1J C10 C7  C 0 1 N N N N N N 15.842 15.634 -4.222 -3.372 -0.437 -0.225 C10 R1J 7  
R1J C11 C8  C 0 1 N N R N N N 15.441 17.083 -3.989 -2.312 -0.833 -1.260 C11 R1J 8  
R1J C12 C9  C 0 1 N N N N N N 16.464 18.093 -4.532 -2.348 -2.348 -1.472 C12 R1J 9  
R1J C14 C10 C 0 1 N N N N N N 18.377 18.202 -6.005 -2.170 -4.435 -0.307 C14 R1J 10 
R1J C15 C11 C 0 1 N N N N N N 17.692 19.380 -6.539 -1.962 -5.011 1.031  C15 R1J 11 
R1J C16 C12 C 0 1 N N N N N N 17.157 20.333 -7.002 -1.797 -5.470 2.099  C16 R1J 12 
R1J C20 C13 C 0 1 N N N N N N 15.091 12.351 -4.554 -5.256 2.040  1.603  C20 R1J 13 
R1J C21 C14 C 0 1 N N N N N N 14.688 11.114 -4.690 -5.256 3.142  2.311  C21 R1J 14 
R1J C22 C15 C 0 1 Y N N N N N 15.238 18.469 0.352  2.070  0.526  -1.336 C22 R1J 15 
R1J C23 C16 C 0 1 Y N N N N N 14.757 18.713 1.622  3.305  0.796  -0.778 C23 R1J 16 
R1J C24 C17 C 0 1 Y N N N N N 13.611 19.452 1.793  3.891  -0.120 0.082  C24 R1J 17 
R1J C26 C18 C 0 1 N N N N N N 13.821 20.518 3.960  5.714  1.391  0.294  C26 R1J 18 
R1J F01 F1  F 0 1 N N N N N N 11.804 20.679 0.859  3.810  -2.210 1.205  F01 R1J 19 
R1J F27 F2  F 0 1 N N N N N N 13.071 20.810 5.034  5.913  1.448  -1.089 F27 R1J 20 
R1J F28 F3  F 0 1 N N N N N N 14.166 21.683 3.426  6.946  1.502  0.948  F28 R1J 21 
R1J F29 F4  F 0 1 N N N N N N 14.953 19.963 4.408  4.881  2.444  0.689  F29 R1J 22 
R1J N06 N1  N 0 1 N N N N N N 15.104 17.282 -2.568 -0.984 -0.437 -0.774 N06 R1J 23 
R1J N09 N2  N 0 1 N N N N N N 14.631 14.895 -3.803 -3.220 0.996  0.073  N09 R1J 24 
R1J O13 O1  O 0 1 N N N N N N 17.429 17.368 -5.314 -2.154 -3.009 -0.220 O13 R1J 25 
R1J O18 O2  O 0 1 N N N N N N 12.543 13.264 -4.141 -5.464 1.411  -0.867 O18 R1J 26 
R1J O19 O3  O 0 1 N N N N N N 13.867 14.247 -6.270 -3.992 3.322  -0.212 O19 R1J 27 
R1J O25 O4  O 0 1 N N N N N N 13.126 19.721 3.092  5.103  0.146  0.637  O25 R1J 28 
R1J S17 S1  S 0 1 N N N N N N 13.915 13.685 -4.786 -4.519 2.020  0.003  S17 R1J 29 
R1J H1  H1  H 0 1 N N N N N N 12.886 20.109 -1.430 1.495  -2.502 0.037  H1  R1J 30 
R1J H2  H2  H 0 1 N N N N N N 16.121 19.071 -2.202 0.004  -0.464 -2.627 H2  R1J 31 
R1J H3  H3  H 0 1 N N N N N N 14.461 19.248 -2.865 -0.045 -2.026 -1.776 H3  R1J 32 
R1J H4  H4  H 0 1 N N N N N N 13.871 16.613 -0.985 -1.112 1.500  -1.578 H4  R1J 33 
R1J H5  H5  H 0 1 N N N N N N 13.043 16.806 -2.567 0.126  1.287  -0.316 H5  R1J 34 
R1J H6  H6  H 0 1 N N N N N N 13.294 14.423 -2.218 -1.598 1.098  1.410  H6  R1J 35 
R1J H7  H7  H 0 1 N N N N N N 15.013 14.609 -1.731 -1.894 2.583  0.471  H7  R1J 36 
R1J H8  H8  H 0 1 N N N N N N 16.073 15.451 -5.282 -4.367 -0.624 -0.629 H8  R1J 37 
R1J H9  H9  H 0 1 N N N N N N 16.710 15.358 -3.605 -3.228 -1.017 0.686  H9  R1J 38 
R1J H10 H10 H 0 1 N N N N N N 14.516 17.245 -4.563 -2.519 -0.329 -2.204 H10 R1J 39 
R1J H11 H11 H 0 1 N N N N N N 16.967 18.602 -3.696 -3.314 -2.634 -1.889 H11 R1J 40 
R1J H12 H12 H 0 1 N N N N N N 15.956 18.838 -5.162 -1.555 -2.637 -2.162 H12 R1J 41 
R1J H13 H13 H 0 1 N N N N N N 18.830 17.635 -6.832 -1.373 -4.767 -0.973 H13 R1J 42 
R1J H14 H14 H 0 1 N N N N N N 19.163 18.521 -5.305 -3.132 -4.765 -0.699 H14 R1J 43 
R1J H15 H15 H 0 1 N N N N N N 16.679 21.184 -7.415 -1.649 -5.880 3.054  H15 R1J 44 
R1J H16 H16 H 0 1 N N N N N N 16.120 12.566 -4.305 -5.708 1.143  2.001  H16 R1J 45 
R1J H17 H17 H 0 1 N N N N N N 15.385 10.301 -4.553 -4.804 4.039  1.914  H17 R1J 46 
R1J H18 H18 H 0 1 N N N N N N 13.658 10.906 -4.939 -5.707 3.154  3.292  H18 R1J 47 
R1J H19 H19 H 0 1 N N N N N N 16.143 17.895 0.219  1.611  1.241  -2.003 H19 R1J 48 
R1J H20 H20 H 0 1 N N N N N N 15.281 18.323 2.482  3.811  1.722  -1.008 H20 R1J 49 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
R1J C16 C15 TRIP N N 1  
R1J C15 C14 SING N N 2  
R1J O19 S17 DOUB N N 3  
R1J C14 O13 SING N N 4  
R1J O13 C12 SING N N 5  
R1J S17 C20 SING N N 6  
R1J S17 O18 DOUB N N 7  
R1J S17 N09 SING N N 8  
R1J C21 C20 DOUB N N 9  
R1J C12 C11 SING N N 10 
R1J C10 C11 SING N N 11 
R1J C10 N09 SING N N 12 
R1J C11 N06 SING N N 13 
R1J N09 C08 SING N N 14 
R1J N06 C05 SING N N 15 
R1J N06 C07 SING N N 16 
R1J C08 C07 SING N N 17 
R1J C05 C04 SING N N 18 
R1J C04 C03 DOUB Y N 19 
R1J C04 C22 SING Y N 20 
R1J C03 C02 SING Y N 21 
R1J C22 C23 DOUB Y N 22 
R1J C02 F01 SING N N 23 
R1J C02 C24 DOUB Y N 24 
R1J C23 C24 SING Y N 25 
R1J C24 O25 SING N N 26 
R1J O25 C26 SING N N 27 
R1J F28 C26 SING N N 28 
R1J C26 F29 SING N N 29 
R1J C26 F27 SING N N 30 
R1J C03 H1  SING N N 31 
R1J C05 H2  SING N N 32 
R1J C05 H3  SING N N 33 
R1J C07 H4  SING N N 34 
R1J C07 H5  SING N N 35 
R1J C08 H6  SING N N 36 
R1J C08 H7  SING N N 37 
R1J C10 H8  SING N N 38 
R1J C10 H9  SING N N 39 
R1J C11 H10 SING N N 40 
R1J C12 H11 SING N N 41 
R1J C12 H12 SING N N 42 
R1J C14 H13 SING N N 43 
R1J C14 H14 SING N N 44 
R1J C16 H15 SING N N 45 
R1J C20 H16 SING N N 46 
R1J C21 H17 SING N N 47 
R1J C21 H18 SING N N 48 
R1J C22 H19 SING N N 49 
R1J C23 H20 SING N N 50 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
R1J SMILES           ACDLabs              12.01 "c1(F)c(ccc(c1)CN2CCN(CC2COCC#C)S(/C=C)(=O)=O)OC(F)(F)F"                                                                                             
R1J InChI            InChI                1.03  "InChI=1S/C18H20F4N2O4S/c1-3-9-27-13-15-12-24(29(25,26)4-2)8-7-23(15)11-14-5-6-17(16(19)10-14)28-18(20,21)22/h1,4-6,10,15H,2,7-9,11-13H2/t15-/m1/s1" 
R1J InChIKey         InChI                1.03  NQCGTCQEDROBSF-OAHLLOKOSA-N                                                                                                                          
R1J SMILES_CANONICAL CACTVS               3.385 "Fc1cc(CN2CCN(C[C@@H]2COCC#C)[S](=O)(=O)C=C)ccc1OC(F)(F)F"                                                                                           
R1J SMILES           CACTVS               3.385 "Fc1cc(CN2CCN(C[CH]2COCC#C)[S](=O)(=O)C=C)ccc1OC(F)(F)F"                                                                                             
R1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CS(=O)(=O)N1CCN([C@H](C1)COCC#C)Cc2ccc(c(c2)F)OC(F)(F)F"                                                                                          
R1J SMILES           "OpenEye OEToolkits" 2.0.7 "C=CS(=O)(=O)N1CCN(C(C1)COCC#C)Cc2ccc(c(c2)F)OC(F)(F)F"                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
R1J "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-4-(ethenylsulfonyl)-1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-2-{[(prop-2-yn-1-yl)oxy]methyl}piperazine" 
R1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-4-ethenylsulfonyl-1-[[3-fluoranyl-4-(trifluoromethyloxy)phenyl]methyl]-2-(prop-2-ynoxymethyl)piperazine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
R1J "Create component" 2020-01-23 RCSB 
R1J "Modify PCM"       2024-09-27 PDBE 
R1J "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            R1J 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C21 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
