data_R1G
# 
_chem_comp.id                                    R1G 
_chem_comp.name                                  "1-(ethenylsulfonyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 F3 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                        350.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R1G 
_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        6VKU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
R1G C10 C1  C 0 1 N N N N N N 15.150 18.439 -2.105 -0.072 -2.233 0.079  C10 R1G 1  
R1G C12 C2  C 0 1 N N N N N N 15.579 16.910 -3.978 2.194  -2.047 -0.752 C12 R1G 2  
R1G C13 C3  C 0 1 N N N N N N 15.826 15.452 -4.331 3.222  -1.058 -1.313 C13 R1G 3  
R1G C15 C4  C 0 1 N N N N N N 14.535 14.755 -2.334 2.320  0.665  0.296  C15 R1G 4  
R1G C16 C5  C 0 1 N N N N N N 14.152 16.203 -2.084 1.327  -0.391 0.793  C16 R1G 5  
R1G C02 C6  C 0 1 N N N N N N 13.582 20.004 3.963  -5.685 0.843  -0.253 C02 R1G 6  
R1G C06 C7  C 0 1 Y N N N N N 13.673 18.860 1.867  -3.684 -0.032 0.687  C06 R1G 7  
R1G C07 C8  C 0 1 Y N N N N N 14.857 18.179 1.672  -2.811 -0.241 1.745  C07 R1G 8  
R1G C08 C9  C 0 1 Y N N N N N 15.342 18.042 0.388  -1.644 -0.953 1.546  C08 R1G 9  
R1G C09 C10 C 0 1 Y N N N N N 14.637 18.583 -0.686 -1.346 -1.457 0.293  C09 R1G 10 
R1G C20 C11 C 0 1 N N N N N N 12.389 13.150 -3.839 5.578  1.645  -0.907 C20 R1G 11 
R1G C21 C12 C 0 1 N N N N N N 11.567 14.106 -3.443 5.840  2.833  -0.419 C21 R1G 12 
R1G C22 C13 C 0 1 Y N N N N N 13.454 19.267 -0.455 -2.215 -1.251 -0.762 C22 R1G 13 
R1G C23 C14 C 0 1 Y N N N N N 12.966 19.411 0.828  -3.385 -0.544 -0.567 C23 R1G 14 
R1G F01 F1  F 0 1 N N N N N N 14.836 19.754 4.371  -6.083 -0.408 -0.736 F01 R1G 15 
R1G F03 F2  F 0 1 N N N N N N 13.576 21.182 3.351  -4.991 1.530  -1.255 F03 R1G 16 
R1G F04 F3  F 0 1 N N N N N N 12.798 20.126 5.044  -6.813 1.580  0.121  F04 R1G 17 
R1G N11 N1  N 0 1 N N N N N N 15.273 17.043 -2.534 1.004  -1.311 -0.306 N11 R1G 18 
R1G N14 N2  N 0 1 N N N N N N 14.645 14.745 -3.799 3.475  -0.023 -0.300 N14 R1G 19 
R1G O05 O1  O 0 1 N N N N N N 13.117 19.052 3.143  -4.833 0.667  0.881  O05 R1G 20 
R1G O18 O2  O 0 1 N N N N N N 14.948 12.274 -4.605 5.818  -0.780 -0.135 O18 R1G 21 
R1G O19 O3  O 0 1 N N N N N N 13.570 14.031 -6.158 4.925  0.926  1.458  O19 R1G 22 
R1G S17 S1  S 0 1 N N N N N N 13.938 13.488 -4.721 5.020  0.358  0.159  S17 R1G 23 
R1G H1  H1  H 0 1 N N N N N N 16.140 18.913 -2.169 0.201  -2.746 1.001  H1  R1G 24 
R1G H2  H2  H 0 1 N N N N N N 14.453 18.953 -2.783 -0.223 -2.967 -0.714 H2  R1G 25 
R1G H3  H3  H 0 1 N N N N N N 16.478 17.498 -4.214 1.912  -2.758 -1.529 H3  R1G 26 
R1G H4  H4  H 0 1 N N N N N N 14.729 17.287 -4.566 2.628  -2.583 0.091  H4  R1G 27 
R1G H5  H5  H 0 1 N N N N N N 15.900 15.322 -5.421 4.150  -1.584 -1.539 H5  R1G 28 
R1G H6  H6  H 0 1 N N N N N N 16.747 15.086 -3.854 2.830  -0.596 -2.219 H6  R1G 29 
R1G H7  H7  H 0 1 N N N N N N 13.755 14.064 -1.982 1.840  1.293  -0.455 H7  R1G 30 
R1G H8  H8  H 0 1 N N N N N N 15.492 14.502 -1.855 2.648  1.281  1.133  H8  R1G 31 
R1G H9  H9  H 0 1 N N N N N N 13.970 16.363 -1.011 1.773  -0.951 1.616  H9  R1G 32 
R1G H10 H10 H 0 1 N N N N N N 13.244 16.454 -2.651 0.417  0.099  1.138  H10 R1G 33 
R1G H11 H11 H 0 1 N N N N N N 15.395 17.761 2.510  -3.044 0.153  2.723  H11 R1G 34 
R1G H12 H12 H 0 1 N N N N N N 16.269 17.515 0.215  -0.964 -1.116 2.369  H12 R1G 35 
R1G H13 H13 H 0 1 N N N N N N 12.127 12.123 -3.629 5.705  1.455  -1.963 H13 R1G 36 
R1G H14 H14 H 0 1 N N N N N N 10.656 13.853 -2.921 6.182  3.622  -1.073 H14 R1G 37 
R1G H15 H15 H 0 1 N N N N N N 11.806 15.140 -3.641 5.713  3.023  0.636  H15 R1G 38 
R1G H16 H16 H 0 1 N N N N N N 12.909 19.691 -1.286 -1.979 -1.645 -1.740 H16 R1G 39 
R1G H17 H17 H 0 1 N N N N N N 12.046 19.947 1.011  -4.063 -0.383 -1.392 H17 R1G 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 
R1G O19 S17 DOUB N N 1  
R1G S17 O18 DOUB N N 2  
R1G S17 C20 SING N N 3  
R1G S17 N14 SING N N 4  
R1G C13 C12 SING N N 5  
R1G C13 N14 SING N N 6  
R1G C12 N11 SING N N 7  
R1G C20 C21 DOUB N N 8  
R1G N14 C15 SING N N 9  
R1G N11 C10 SING N N 10 
R1G N11 C16 SING N N 11 
R1G C15 C16 SING N N 12 
R1G C10 C09 SING N N 13 
R1G C09 C22 DOUB Y N 14 
R1G C09 C08 SING Y N 15 
R1G C22 C23 SING Y N 16 
R1G C08 C07 DOUB Y N 17 
R1G C23 C06 DOUB Y N 18 
R1G C07 C06 SING Y N 19 
R1G C06 O05 SING N N 20 
R1G O05 C02 SING N N 21 
R1G F03 C02 SING N N 22 
R1G C02 F01 SING N N 23 
R1G C02 F04 SING N N 24 
R1G C10 H1  SING N N 25 
R1G C10 H2  SING N N 26 
R1G C12 H3  SING N N 27 
R1G C12 H4  SING N N 28 
R1G C13 H5  SING N N 29 
R1G C13 H6  SING N N 30 
R1G C15 H7  SING N N 31 
R1G C15 H8  SING N N 32 
R1G C16 H9  SING N N 33 
R1G C16 H10 SING N N 34 
R1G C07 H11 SING N N 35 
R1G C08 H12 SING N N 36 
R1G C20 H13 SING N N 37 
R1G C21 H14 SING N N 38 
R1G C21 H15 SING N N 39 
R1G C22 H16 SING N N 40 
R1G C23 H17 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 
R1G SMILES           ACDLabs              12.01 "C(c1ccc(OC(F)(F)F)cc1)N2CCN(CC2)S([C@H]=C)(=O)=O"                                                         
R1G InChI            InChI                1.03  "InChI=1S/C14H17F3N2O3S/c1-2-23(20,21)19-9-7-18(8-10-19)11-12-3-5-13(6-4-12)22-14(15,16)17/h2-6H,1,7-11H2" 
R1G InChIKey         InChI                1.03  GHSHTESCNBFZCN-UHFFFAOYSA-N                                                                                
R1G SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)Oc1ccc(CN2CCN(CC2)[S](=O)(=O)C=C)cc1"                                                             
R1G SMILES           CACTVS               3.385 "FC(F)(F)Oc1ccc(CN2CCN(CC2)[S](=O)(=O)C=C)cc1"                                                             
R1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CS(=O)(=O)N1CCN(CC1)Cc2ccc(cc2)OC(F)(F)F"                                                               
R1G SMILES           "OpenEye OEToolkits" 2.0.7 "C=CS(=O)(=O)N1CCN(CC1)Cc2ccc(cc2)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 
R1G "SYSTEMATIC NAME" ACDLabs              12.01 "1-(ethenylsulfonyl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazine" 
R1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-ethenylsulfonyl-4-[[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 
R1G "Create component" 2020-01-23 RCSB 
R1G "Initial release"  2025-08-13 RCSB 
# 
