data_R1M
# 
_chem_comp.id                                    R1M 
_chem_comp.name                                  "1-(ethenylsulfonyl)-4-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}piperazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 F4 N2 O3 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                        368.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R1M 
_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        6VKY 
_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 
R1M C11 C1  C 0 1 N N N N N N 44.213 34.613 2.600  2.547  -1.967 -0.785 C11 R1M 1  
R1M C17 C2  C 0 1 Y N N N N N 45.524 33.003 -0.055 -1.608 -0.029 -1.217 C17 R1M 2  
R1M C15 C3  C 0 1 N N N N N N 45.086 38.871 3.787  5.388  1.084  -1.109 C15 R1M 3  
R1M C16 C4  C 0 1 N N N N N N 45.786 39.918 4.142  5.427  2.359  -1.407 C16 R1M 4  
R1M C07 C5  C 0 1 N N N N N N 46.179 34.053 3.985  1.387  0.121  -0.368 C07 R1M 5  
R1M C05 C6  C 0 1 N N N N N N 45.315 32.453 2.388  0.215  -1.733 -1.392 C05 R1M 6  
R1M C04 C7  C 0 1 Y N N N N N 44.881 32.311 0.953  -1.126 -1.279 -0.877 C04 R1M 7  
R1M C02 C8  C 0 1 Y N N N N N 43.437 31.338 -0.634 -3.103 -1.697 0.410  C02 R1M 8  
R1M C21 C9  C 0 1 N N N N N N 43.929 30.822 -3.747 -5.227 1.280  0.154  C21 R1M 9  
R1M C03 C10 C 0 1 Y N N N N N 43.829 31.473 0.659  -1.872 -2.113 -0.064 C03 R1M 10 
R1M C08 C11 C 0 1 N N N N N N 46.514 35.514 4.151  2.357  0.493  0.759  C08 R1M 11 
R1M C10 C12 C 0 1 N N N N N N 44.559 36.086 2.716  3.565  -1.681 0.324  C10 R1M 12 
R1M C18 C13 C 0 1 Y N N N N N 45.104 32.858 -1.361 -2.835 0.394  -0.742 C18 R1M 13 
R1M C19 C14 C 0 1 Y N N N N N 44.062 32.019 -1.639 -3.584 -0.437 0.077  C19 R1M 14 
R1M F01 F1  F 0 1 N N N N N N 42.417 30.515 -0.916 -3.832 -2.512 1.204  F01 R1M 15 
R1M F22 F2  F 0 1 N N N N N N 45.219 30.812 -4.135 -4.305 2.233  0.599  F22 R1M 16 
R1M F23 F3  F 0 1 N N N N N N 43.146 30.837 -4.836 -6.479 1.543  0.721  F23 R1M 17 
R1M F24 F4  F 0 1 N N N N N N 43.690 29.681 -3.092 -5.325 1.340  -1.240 F24 R1M 18 
R1M N06 N1  N 0 1 N N N N N N 45.484 33.871 2.703  1.264  -1.341 -0.442 N06 R1M 19 
R1M N09 N2  N 0 1 N N N N N N 45.193 36.148 4.045  3.621  -0.228 0.544  N09 R1M 20 
R1M O13 O1  O 0 1 N N N N N N 43.602 37.381 5.659  6.062  -0.388 0.870  O13 R1M 21 
R1M O14 O2  O 0 1 N N N N N N 46.316 37.711 5.867  4.866  1.764  1.300  O14 R1M 22 
R1M O20 O3  O 0 1 N N N N N N 43.682 31.900 -2.964 -4.792 -0.023 0.546  O20 R1M 23 
R1M S12 S1  S 0 1 N N N N N N 45.012 37.544 4.980  5.069  0.576  0.548  S12 R1M 24 
R1M H1  H1  H 0 1 N N N N N N 43.733 34.411 1.631  2.911  -1.557 -1.727 H1  R1M 25 
R1M H2  H2  H 0 1 N N N N N N 43.534 34.318 3.414  2.411  -3.044 -0.886 H2  R1M 26 
R1M H3  H3  H 0 1 N N N N N N 46.353 33.655 0.179  -1.023 0.621  -1.851 H3  R1M 27 
R1M H4  H4  H 0 1 N N N N N N 44.584 38.813 2.832  5.551  0.345  -1.879 H4  R1M 28 
R1M H5  H5  H 0 1 N N N N N N 45.876 40.760 3.472  5.263  3.099  -0.637 H5  R1M 29 
R1M H6  H6  H 0 1 N N N N N N 46.274 39.940 5.105  5.622  2.671  -2.422 H6  R1M 30 
R1M H7  H7  H 0 1 N N N N N N 45.527 33.727 4.809  0.410  0.559  -0.166 H7  R1M 31 
R1M H8  H8  H 0 1 N N N N N N 47.104 33.458 3.992  1.767  0.503  -1.316 H8  R1M 32 
R1M H9  H9  H 0 1 N N N N N N 44.550 32.018 3.048  0.213  -2.818 -1.503 H9  R1M 33 
R1M H10 H10 H 0 1 N N N N N N 46.270 31.927 2.537  0.409  -1.269 -2.359 H10 R1M 34 
R1M H11 H11 H 0 1 N N N N N N 43.323 30.931 1.445  -1.493 -3.089 0.200  H11 R1M 35 
R1M H12 H12 H 0 1 N N N N N N 46.973 35.709 5.131  2.541  1.567  0.744  H12 R1M 36 
R1M H13 H13 H 0 1 N N N N N N 47.189 35.862 3.355  1.929  0.208  1.719  H13 R1M 37 
R1M H14 H14 H 0 1 N N N N N N 45.258 36.396 1.925  3.254  -2.178 1.243  H14 R1M 38 
R1M H15 H15 H 0 1 N N N N N N 43.656 36.713 2.674  4.547  -2.044 0.023  H15 R1M 39 
R1M H16 H16 H 0 1 N N N N N N 45.594 33.402 -2.155 -3.210 1.371  -1.008 H16 R1M 40 
# 
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 
R1M F23 C21 SING N N 1  
R1M F22 C21 SING N N 2  
R1M C21 F24 SING N N 3  
R1M C21 O20 SING N N 4  
R1M O20 C19 SING N N 5  
R1M C19 C18 DOUB Y N 6  
R1M C19 C02 SING Y N 7  
R1M C18 C17 SING Y N 8  
R1M F01 C02 SING N N 9  
R1M C02 C03 DOUB Y N 10 
R1M C17 C04 DOUB Y N 11 
R1M C03 C04 SING Y N 12 
R1M C04 C05 SING N N 13 
R1M C05 N06 SING N N 14 
R1M C11 N06 SING N N 15 
R1M C11 C10 SING N N 16 
R1M N06 C07 SING N N 17 
R1M C10 N09 SING N N 18 
R1M C15 C16 DOUB N N 19 
R1M C15 S12 SING N N 20 
R1M C07 C08 SING N N 21 
R1M N09 C08 SING N N 22 
R1M N09 S12 SING N N 23 
R1M S12 O13 DOUB N N 24 
R1M S12 O14 DOUB N N 25 
R1M C11 H1  SING N N 26 
R1M C11 H2  SING N N 27 
R1M C17 H3  SING N N 28 
R1M C15 H4  SING N N 29 
R1M C16 H5  SING N N 30 
R1M C16 H6  SING N N 31 
R1M C07 H7  SING N N 32 
R1M C07 H8  SING N N 33 
R1M C05 H9  SING N N 34 
R1M C05 H10 SING N N 35 
R1M C03 H11 SING N N 36 
R1M C08 H12 SING N N 37 
R1M C08 H13 SING N N 38 
R1M C10 H14 SING N N 39 
R1M C10 H15 SING N N 40 
R1M C18 H16 SING N N 41 
# 
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 
R1M SMILES           ACDLabs              12.01 "C1N(CCN(C1)S(/C=C)(=O)=O)Cc2ccc(c(c2)F)OC(F)(F)F"                                                                
R1M InChI            InChI                1.03  "InChI=1S/C14H16F4N2O3S/c1-2-24(21,22)20-7-5-19(6-8-20)10-11-3-4-13(12(15)9-11)23-14(16,17)18/h2-4,9H,1,5-8,10H2" 
R1M InChIKey         InChI                1.03  WHVCBNZSLXXMMA-UHFFFAOYSA-N                                                                                       
R1M SMILES_CANONICAL CACTVS               3.385 "Fc1cc(CN2CCN(CC2)[S](=O)(=O)C=C)ccc1OC(F)(F)F"                                                                   
R1M SMILES           CACTVS               3.385 "Fc1cc(CN2CCN(CC2)[S](=O)(=O)C=C)ccc1OC(F)(F)F"                                                                   
R1M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CS(=O)(=O)N1CCN(CC1)Cc2ccc(c(c2)F)OC(F)(F)F"                                                                   
R1M SMILES           "OpenEye OEToolkits" 2.0.7 "C=CS(=O)(=O)N1CCN(CC1)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 
R1M "SYSTEMATIC NAME" ACDLabs              12.01 "1-(ethenylsulfonyl)-4-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}piperazine"    
R1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-ethenylsulfonyl-4-[[3-fluoranyl-4-(trifluoromethyloxy)phenyl]methyl]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 
R1M "Create component" 2020-01-23 RCSB 
R1M "Modify PCM"       2024-09-27 PDBE 
R1M "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            R1M 
_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               C16 
_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      ? 
# 
