data_A1IVD
# 
_chem_comp.id                                    A1IVD 
_chem_comp.name                                  "N,N-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 F3 N3 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-28 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        517.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVD 
_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        9HJ8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IVD C1  C1  C 0 1 N N N N N N 191.668 177.760 194.163 -6.743 -2.687 1.138  C1  A1IVD 1  
A1IVD C3  C2  C 0 1 N N N N N N 190.596 177.843 191.965 -7.573 -0.750 -0.276 C3  A1IVD 2  
A1IVD C7  C3  C 0 1 Y N N N N N 189.528 175.355 193.560 -3.981 -0.806 -0.184 C7  A1IVD 3  
A1IVD C8  C4  C 0 1 Y N N N N N 190.203 174.559 194.465 -3.115 -1.307 0.770  C8  A1IVD 4  
A1IVD C10 C5  C 0 1 Y N N N N N 190.152 172.776 192.882 -2.085 0.845  0.965  C10 A1IVD 5  
A1IVD C15 C6  C 0 1 N N N N N N 193.261 171.461 192.410 1.575  0.836  0.957  C15 A1IVD 6  
A1IVD C16 C7  C 0 1 N N N N N N 193.865 172.715 191.743 2.592  1.153  -0.146 C16 A1IVD 7  
A1IVD C21 C8  C 0 1 N N N N N N 197.408 174.108 195.597 6.024  -2.775 -0.141 C21 A1IVD 8  
A1IVD C25 C9  C 0 1 N N N N N N 195.940 172.711 193.140 3.408  -1.200 -0.264 C25 A1IVD 9  
A1IVD C26 C10 C 0 1 N N N N N N 195.386 172.682 191.728 2.775  -0.056 -1.060 C26 A1IVD 10 
A1IVD C27 C11 C 0 1 Y N N N N N 193.261 172.645 190.355 1.992  2.307  -0.909 C27 A1IVD 11 
A1IVD C28 C12 C 0 1 Y N N N N N 193.627 173.295 189.195 2.451  3.013  -2.004 C28 A1IVD 12 
A1IVD C31 C13 C 0 1 Y N N N N N 191.469 171.556 189.182 0.022  3.676  -0.862 C31 A1IVD 13 
A1IVD C17 C14 C 0 1 N N N N N N 193.492 174.020 192.436 3.930  1.558  0.469  C17 A1IVD 14 
A1IVD C18 C15 C 0 1 N N N N N N 194.060 174.098 193.844 4.525  0.362  1.216  C18 A1IVD 15 
A1IVD C20 C16 C 0 1 N N N N N N 195.936 173.818 195.285 5.403  -1.877 0.930  C20 A1IVD 16 
A1IVD C29 C17 C 0 1 Y N N N N N 192.917 173.077 188.023 1.700  4.048  -2.529 C29 A1IVD 17 
A1IVD C30 C18 C 0 1 Y N N N N N 191.840 172.208 188.018 0.486  4.378  -1.955 C30 A1IVD 18 
A1IVD C32 C19 C 0 1 Y N N N N N 192.177 171.778 190.344 0.774  2.629  -0.326 C32 A1IVD 19 
A1IVD C33 C20 C 0 1 Y N N N N N 189.480 173.575 191.974 -2.946 1.345  0.006  C33 A1IVD 20 
A1IVD C34 C21 C 0 1 Y N N N N N 189.168 174.871 192.315 -3.895 0.519  -0.568 C34 A1IVD 21 
A1IVD C9  C22 C 0 1 Y N N N N N 190.516 173.263 194.124 -2.167 -0.481 1.345  C9  A1IVD 22 
A1IVD F22 F1  F 0 1 N N N N N N 198.243 173.281 194.976 5.008  -3.385 -0.885 F22 A1IVD 23 
A1IVD F23 F2  F 0 1 N N N N N N 197.670 173.986 196.894 6.824  -2.003 -0.991 F23 A1IVD 24 
A1IVD F24 F3  F 0 1 N N N N N N 197.765 175.342 195.254 6.808  -3.758 0.472  F24 A1IVD 25 
A1IVD N14 N1  N 0 1 N N N N N N 191.999 171.230 191.652 0.488  1.801  0.764  N14 A1IVD 26 
A1IVD N19 N2  N 0 1 N N N N N N 195.517 173.909 193.881 4.698  -0.761 0.285  N19 A1IVD 27 
A1IVD N2  N3  N 0 1 N N N N N N 190.406 177.839 193.418 -6.554 -1.761 0.018  N2  A1IVD 28 
A1IVD O12 O1  O 0 1 N N N N N N 189.595 170.636 191.530 -1.364 3.226  1.559  O12 A1IVD 29 
A1IVD O13 O2  O 0 1 N N N N N N 190.814 170.414 193.666 -0.547 1.318  2.952  O13 A1IVD 30 
A1IVD O5  O3  O 0 1 N N N N N N 187.998 177.425 193.245 -5.520 -1.278 -2.170 O5  A1IVD 31 
A1IVD O6  O4  O 0 1 N N N N N N 189.158 177.141 195.412 -4.703 -3.186 -0.778 O6  A1IVD 32 
A1IVD S11 S1  S 0 1 N N N N N N 190.560 171.125 192.457 -0.876 1.898  1.697  S11 A1IVD 33 
A1IVD S4  S2  S 0 1 N N N N N N 189.139 177.011 193.991 -5.190 -1.858 -0.916 S4  A1IVD 34 
A1IVD H36 H1  H 0 1 N N N N N N 191.458 177.761 195.243 -7.265 -3.578 0.789  H36 A1IVD 35 
A1IVD H35 H2  H 0 1 N N N N N N 192.196 176.833 193.893 -5.771 -2.970 1.542  H35 A1IVD 36 
A1IVD H37 H3  H 0 1 N N N N N N 192.297 178.627 193.911 -7.332 -2.201 1.915  H37 A1IVD 37 
A1IVD H40 H4  H 0 1 N N N N N N 191.486 178.438 191.713 -7.955 -0.902 -1.286 H40 A1IVD 38 
A1IVD H39 H5  H 0 1 N N N N N N 190.732 176.811 191.610 -8.390 -0.839 0.439  H39 A1IVD 39 
A1IVD H38 H6  H 0 1 N N N N N N 189.712 178.283 191.481 -7.131 0.243  -0.201 H38 A1IVD 40 
A1IVD H41 H7  H 0 1 N N N N N N 190.483 174.950 195.432 -3.180 -2.343 1.067  H41 A1IVD 41 
A1IVD H43 H8  H 0 1 N N N N N N 193.051 171.645 193.474 1.201  -0.182 0.847  H43 A1IVD 42 
A1IVD H44 H9  H 0 1 N N N N N N 193.939 170.600 192.314 2.028  0.967  1.940  H44 A1IVD 43 
A1IVD H51 H10 H 0 1 N N N N N N 195.586 171.819 193.677 2.745  -1.486 0.552  H51 A1IVD 44 
A1IVD H52 H11 H 0 1 N N N N N N 197.039 172.696 193.089 3.566  -2.056 -0.921 H52 A1IVD 45 
A1IVD H54 H12 H 0 1 N N N N N N 195.722 171.762 191.228 1.805  -0.372 -1.443 H54 A1IVD 46 
A1IVD H53 H13 H 0 1 N N N N N N 195.760 173.557 191.176 3.426  0.213  -1.892 H53 A1IVD 47 
A1IVD H55 H14 H 0 1 N N N N N N 194.467 173.974 189.199 3.399  2.755  -2.451 H55 A1IVD 48 
A1IVD H58 H15 H 0 1 N N N N N N 190.629 170.877 189.180 -0.927 3.937  -0.419 H58 A1IVD 49 
A1IVD H45 H16 H 0 1 N N N N N N 193.886 174.861 191.847 4.613  1.871  -0.320 H45 A1IVD 50 
A1IVD H46 H17 H 0 1 N N N N N N 192.396 174.093 192.490 3.775  2.382  1.166  H46 A1IVD 51 
A1IVD H47 H18 H 0 1 N N N N N N 193.823 175.086 194.264 5.494  0.639  1.633  H47 A1IVD 52 
A1IVD H48 H19 H 0 1 N N N N N N 193.588 173.316 194.457 3.854  0.065  2.022  H48 A1IVD 53 
A1IVD H49 H20 H 0 1 N N N N N N 195.329 174.534 195.859 4.698  -2.456 1.526  H49 A1IVD 54 
A1IVD H50 H21 H 0 1 N N N N N N 195.720 172.796 195.629 6.189  -1.485 1.576  H50 A1IVD 55 
A1IVD H56 H22 H 0 1 N N N N N N 193.205 173.585 187.115 2.060  4.599  -3.385 H56 A1IVD 56 
A1IVD H57 H23 H 0 1 N N N N N N 191.288 172.038 187.105 -0.102 5.186  -2.364 H57 A1IVD 57 
A1IVD H59 H24 H 0 1 N N N N N N 189.203 173.185 191.006 -2.879 2.380  -0.294 H59 A1IVD 58 
A1IVD H60 H25 H 0 1 N N N N N N 188.645 175.506 191.615 -4.568 0.909  -1.317 H60 A1IVD 59 
A1IVD H42 H26 H 0 1 N N N N N N 191.043 172.630 194.822 -1.494 -0.871 2.094  H42 A1IVD 60 
# 
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 
A1IVD C30 C29 SING Y N 1  
A1IVD C30 C31 DOUB Y N 2  
A1IVD C29 C28 DOUB Y N 3  
A1IVD C31 C32 SING Y N 4  
A1IVD C28 C27 SING Y N 5  
A1IVD C32 C27 DOUB Y N 6  
A1IVD C32 N14 SING N N 7  
A1IVD C27 C16 SING N N 8  
A1IVD O12 S11 DOUB N N 9  
A1IVD N14 C15 SING N N 10 
A1IVD N14 S11 SING N N 11 
A1IVD C26 C16 SING N N 12 
A1IVD C26 C25 SING N N 13 
A1IVD C16 C15 SING N N 14 
A1IVD C16 C17 SING N N 15 
A1IVD C3  N2  SING N N 16 
A1IVD C33 C34 DOUB Y N 17 
A1IVD C33 C10 SING Y N 18 
A1IVD C34 C7  SING Y N 19 
A1IVD C17 C18 SING N N 20 
A1IVD S11 C10 SING N N 21 
A1IVD S11 O13 DOUB N N 22 
A1IVD C10 C9  DOUB Y N 23 
A1IVD C25 N19 SING N N 24 
A1IVD O5  S4  DOUB N N 25 
A1IVD N2  S4  SING N N 26 
A1IVD N2  C1  SING N N 27 
A1IVD C7  S4  SING N N 28 
A1IVD C7  C8  DOUB Y N 29 
A1IVD C18 N19 SING N N 30 
A1IVD N19 C20 SING N N 31 
A1IVD S4  O6  DOUB N N 32 
A1IVD C9  C8  SING Y N 33 
A1IVD F22 C21 SING N N 34 
A1IVD F24 C21 SING N N 35 
A1IVD C20 C21 SING N N 36 
A1IVD C21 F23 SING N N 37 
A1IVD C1  H36 SING N N 38 
A1IVD C1  H35 SING N N 39 
A1IVD C1  H37 SING N N 40 
A1IVD C3  H40 SING N N 41 
A1IVD C3  H39 SING N N 42 
A1IVD C3  H38 SING N N 43 
A1IVD C8  H41 SING N N 44 
A1IVD C15 H43 SING N N 45 
A1IVD C15 H44 SING N N 46 
A1IVD C25 H51 SING N N 47 
A1IVD C25 H52 SING N N 48 
A1IVD C26 H54 SING N N 49 
A1IVD C26 H53 SING N N 50 
A1IVD C28 H55 SING N N 51 
A1IVD C31 H58 SING N N 52 
A1IVD C17 H45 SING N N 53 
A1IVD C17 H46 SING N N 54 
A1IVD C18 H47 SING N N 55 
A1IVD C18 H48 SING N N 56 
A1IVD C20 H49 SING N N 57 
A1IVD C20 H50 SING N N 58 
A1IVD C29 H56 SING N N 59 
A1IVD C30 H57 SING N N 60 
A1IVD C33 H59 SING N N 61 
A1IVD C34 H60 SING N N 62 
A1IVD C9  H42 SING N N 63 
# 
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 
A1IVD InChI            InChI                1.06  "InChI=1S/C22H26F3N3O4S2/c1-26(2)33(29,30)17-7-9-18(10-8-17)34(31,32)28-15-21(19-5-3-4-6-20(19)28)11-13-27(14-12-21)16-22(23,24)25/h3-10H,11-16H2,1-2H3" 
A1IVD InChIKey         InChI                1.06  OUXVDEHHRJIYFH-UHFFFAOYSA-N                                                                                                                              
A1IVD SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24"                                                                                 
A1IVD SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24"                                                                                 
A1IVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4c2cccc4"                                                                                     
A1IVD SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4c2cccc4"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IVD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N},~{N}-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2~{H}-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IVD "Create component" 2024-11-28 PDBE 
A1IVD "Modify name"      2024-12-16 PDBE 
A1IVD "Initial release"  2025-06-04 RCSB 
# 
