data_A1IKH
# 
_chem_comp.id                                    A1IKH 
_chem_comp.name                                  "3-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-N,N-dimethyl-4-pyrrolidin-1-yl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H34 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-N,N-dimethyl-4-(1-pyrrolidinyl)benzenesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-12 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        470.627 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKH 
_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        9GE2 
_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 
A1IKH N1  N1  N 0 1 N N N N N N 127.414 144.230 102.730 2.043  -3.036 -0.128 N1  A1IKH 1  
A1IKH C7  C1  C 0 1 N N N N N N 129.398 145.397 102.315 3.005  -5.187 -0.577 C7  A1IKH 2  
A1IKH C8  C2  C 0 1 N N N N N N 129.694 143.940 102.307 2.566  -4.576 -1.933 C8  A1IKH 3  
A1IKH N2  N2  N 0 1 N N N N N N 125.220 145.429 105.168 -0.615 -0.676 1.527  N2  A1IKH 4  
A1IKH C9  C3  C 0 1 N N N N N N 128.522 143.326 103.040 1.667  -3.396 -1.508 C9  A1IKH 5  
A1IKH O1  O1  O 0 1 N N N N N N 121.034 143.049 102.124 3.186  3.140  1.469  O1  A1IKH 6  
A1IKH C1  C4  C 0 1 N N N N N N 121.882 143.578 99.318  1.493  4.063  -0.620 C1  A1IKH 7  
A1IKH C5  C5  C 0 1 Y N N N N N 126.133 143.715 102.444 2.416  -1.701 -0.046 C5  A1IKH 8  
A1IKH C6  C6  C 0 1 N N N N N N 127.902 145.463 102.107 3.144  -3.922 0.306  C6  A1IKH 9  
A1IKH N3  N3  N 0 1 N N N N N N 126.756 145.169 107.537 -3.157 -0.001 0.604  N3  A1IKH 10 
A1IKH C4  C7  C 0 1 Y N N N N N 125.963 142.584 101.649 3.485  -1.227 -0.796 C4  A1IKH 11 
A1IKH C3  C8  C 0 1 Y N N N N N 124.697 142.102 101.365 3.854  0.100  -0.712 C3  A1IKH 12 
A1IKH C2  C9  C 0 1 Y N N N N N 123.591 142.757 101.879 3.164  0.969  0.119  C2  A1IKH 13 
A1IKH N   N4  N 0 1 N N N N N N 121.772 142.249 99.926  2.798  3.481  -0.945 N   A1IKH 14 
A1IKH C   C10 C 0 1 N N N N N N 122.303 141.149 99.113  3.349  3.625  -2.294 C   A1IKH 15 
A1IKH O   O2  O 0 1 N N N N N N 121.942 140.764 101.873 5.014  2.709  -0.180 O   A1IKH 16 
A1IKH C10 C11 C 0 1 Y N N N N N 125.008 144.373 102.971 1.712  -0.822 0.792  C10 A1IKH 17 
A1IKH C11 C12 C 0 1 Y N N N N N 123.737 143.882 102.675 2.102  0.517  0.870  C11 A1IKH 18 
A1IKH C12 C13 C 0 1 N N N N N N 125.116 145.596 103.836 0.572  -1.311 1.590  C12 A1IKH 19 
A1IKH C13 C14 C 0 1 N N N N N N 125.346 146.559 106.089 -0.774 0.551  0.733  C13 A1IKH 20 
A1IKH C14 C15 C 0 1 N N N N N N 126.650 146.459 106.851 -1.983 0.379  -0.193 C14 A1IKH 21 
A1IKH C15 C16 C 0 1 N N N N N N 126.543 144.012 106.661 -2.957 -1.300 1.260  C15 A1IKH 22 
A1IKH C16 C17 C 0 1 N N N N N N 125.253 144.145 105.870 -1.788 -1.197 2.246  C16 A1IKH 23 
A1IKH C17 C18 C 0 1 Y N N N N N 126.302 145.104 108.875 -4.313 -0.009 -0.179 C17 A1IKH 24 
A1IKH C18 C19 C 0 1 Y N N N N N 127.287 144.837 109.829 -5.376 0.828  0.140  C18 A1IKH 25 
A1IKH C19 C20 C 0 1 N N N N N N 128.723 144.599 109.430 -5.282 1.744  1.333  C19 A1IKH 26 
A1IKH C20 C21 C 0 1 Y N N N N N 126.916 144.793 111.180 -6.517 0.818  -0.636 C20 A1IKH 27 
A1IKH C21 C22 C 0 1 N N N N N N 127.932 144.526 112.259 -7.670 1.725  -0.291 C21 A1IKH 28 
A1IKH C22 C23 C 0 1 Y N N N N N 125.586 145.009 111.529 -6.603 -0.022 -1.732 C22 A1IKH 29 
A1IKH C23 C24 C 0 1 Y N N N N N 124.625 145.268 110.569 -5.548 -0.856 -2.052 C23 A1IKH 30 
A1IKH C24 C25 C 0 1 Y N N N N N 124.973 145.319 109.230 -4.401 -0.848 -1.283 C24 A1IKH 31 
A1IKH O2  O3  O 0 1 N N N N N N 125.136 146.696 103.322 0.703  -2.286 2.304  O2  A1IKH 32 
A1IKH S   S1  S 0 1 N N N N N N 121.975 142.152 101.535 3.650  2.660  0.214  S   A1IKH 33 
A1IKH H1  H1  H 0 1 N N N N N N 129.930 145.909 101.500 2.240  -5.856 -0.184 H1  A1IKH 34 
A1IKH H2  H2  H 0 1 N N N N N N 129.680 145.849 103.278 3.961  -5.704 -0.673 H2  A1IKH 35 
A1IKH H3  H3  H 0 1 N N N N N N 129.755 143.559 101.277 3.430  -4.220 -2.494 H3  A1IKH 36 
A1IKH H4  H4  H 0 1 N N N N N N 130.637 143.730 102.832 1.999  -5.301 -2.517 H4  A1IKH 37 
A1IKH H5  H5  H 0 1 N N N N N N 128.316 142.310 102.671 0.620  -3.696 -1.541 H5  A1IKH 38 
A1IKH H6  H6  H 0 1 N N N N N N 128.710 143.292 104.123 1.833  -2.546 -2.171 H6  A1IKH 39 
A1IKH H7  H7  H 0 1 N N N N N N 121.459 144.330 100.000 1.630  5.082  -0.258 H7  A1IKH 40 
A1IKH H8  H8  H 0 1 N N N N N N 122.941 143.808 99.129  0.869  4.075  -1.513 H8  A1IKH 41 
A1IKH H9  H9  H 0 1 N N N N N N 121.329 143.593 98.367  1.011  3.464  0.153  H9  A1IKH 42 
A1IKH H10 H10 H 0 1 N N N N N N 127.475 146.348 102.601 4.107  -3.442 0.134  H10 A1IKH 43 
A1IKH H11 H11 H 0 1 N N N N N N 127.655 145.486 101.035 3.030  -4.180 1.359  H11 A1IKH 44 
A1IKH H12 H12 H 0 1 N N N N N N 126.829 142.077 101.250 4.027  -1.898 -1.446 H12 A1IKH 45 
A1IKH H13 H13 H 0 1 N N N N N N 124.573 141.224 100.749 4.686  0.463  -1.297 H13 A1IKH 46 
A1IKH H14 H14 H 0 1 N N N N N N 122.175 140.199 99.652  2.652  4.190  -2.913 H14 A1IKH 47 
A1IKH H15 H15 H 0 1 N N N N N N 121.760 141.104 98.157  4.301  4.153  -2.243 H15 A1IKH 48 
A1IKH H16 H16 H 0 1 N N N N N N 123.372 141.319 98.919  3.504  2.638  -2.731 H16 A1IKH 49 
A1IKH H17 H17 H 0 1 N N N N N N 122.863 144.380 103.068 1.568  1.199  1.516  H17 A1IKH 50 
A1IKH H18 H18 H 0 1 N N N N N N 125.328 147.499 105.518 -0.940 1.399  1.398  H18 A1IKH 51 
A1IKH H19 H19 H 0 1 N N N N N N 124.506 146.546 106.799 0.123  0.720  0.137  H19 A1IKH 52 
A1IKH H20 H20 H 0 1 N N N N N N 127.488 146.562 106.146 -1.772 -0.401 -0.925 H20 A1IKH 53 
A1IKH H21 H21 H 0 1 N N N N N N 126.695 147.268 107.595 -2.182 1.318  -0.710 H21 A1IKH 54 
A1IKH H22 H22 H 0 1 N N N N N N 126.493 143.102 107.276 -3.863 -1.579 1.798  H22 A1IKH 55 
A1IKH H23 H23 H 0 1 N N N N N N 127.387 143.934 105.959 -2.733 -2.057 0.508  H23 A1IKH 56 
A1IKH H24 H24 H 0 1 N N N N N N 124.397 144.085 106.558 -1.562 -2.183 2.650  H24 A1IKH 57 
A1IKH H25 H25 H 0 1 N N N N N N 125.191 143.328 105.136 -2.052 -0.517 3.056  H25 A1IKH 58 
A1IKH H26 H26 H 0 1 N N N N N N 129.264 145.556 109.419 -4.860 2.701  1.024  H26 A1IKH 59 
A1IKH H27 H27 H 0 1 N N N N N N 129.196 143.919 110.153 -6.277 1.903  1.748  H27 A1IKH 60 
A1IKH H28 H28 H 0 1 N N N N N N 128.755 144.148 108.427 -4.641 1.292  2.090  H28 A1IKH 61 
A1IKH H29 H29 H 0 1 N N N N N N 128.362 145.478 112.602 -7.549 2.679  -0.803 H29 A1IKH 62 
A1IKH H30 H30 H 0 1 N N N N N N 127.444 144.019 113.104 -8.605 1.260  -0.605 H30 A1IKH 63 
A1IKH H31 H31 H 0 1 N N N N N N 128.732 143.885 111.859 -7.691 1.891  0.786  H31 A1IKH 64 
A1IKH H32 H32 H 0 1 N N N N N N 125.299 144.974 112.570 -7.497 -0.027 -2.338 H32 A1IKH 65 
A1IKH H33 H33 H 0 1 N N N N N N 123.599 145.431 110.865 -5.619 -1.511 -2.908 H33 A1IKH 66 
A1IKH H34 H34 H 0 1 N N N N N N 124.228 145.522 108.475 -3.575 -1.495 -1.536 H34 A1IKH 67 
# 
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 
A1IKH C   N   SING N N 1  
A1IKH C1  N   SING N N 2  
A1IKH N   S   SING N N 3  
A1IKH C3  C4  DOUB Y N 4  
A1IKH C3  C2  SING Y N 5  
A1IKH S   O   DOUB N N 6  
A1IKH S   C2  SING N N 7  
A1IKH S   O1  DOUB N N 8  
A1IKH C4  C5  SING Y N 9  
A1IKH C2  C11 DOUB Y N 10 
A1IKH C6  C7  SING N N 11 
A1IKH C6  N1  SING N N 12 
A1IKH C8  C7  SING N N 13 
A1IKH C8  C9  SING N N 14 
A1IKH C5  N1  SING N N 15 
A1IKH C5  C10 DOUB Y N 16 
A1IKH C11 C10 SING Y N 17 
A1IKH N1  C9  SING N N 18 
A1IKH C10 C12 SING N N 19 
A1IKH O2  C12 DOUB N N 20 
A1IKH C12 N2  SING N N 21 
A1IKH N2  C16 SING N N 22 
A1IKH N2  C13 SING N N 23 
A1IKH C16 C15 SING N N 24 
A1IKH C13 C14 SING N N 25 
A1IKH C15 N3  SING N N 26 
A1IKH C14 N3  SING N N 27 
A1IKH N3  C17 SING N N 28 
A1IKH C17 C24 DOUB Y N 29 
A1IKH C17 C18 SING Y N 30 
A1IKH C24 C23 SING Y N 31 
A1IKH C19 C18 SING N N 32 
A1IKH C18 C20 DOUB Y N 33 
A1IKH C23 C22 DOUB Y N 34 
A1IKH C20 C22 SING Y N 35 
A1IKH C20 C21 SING N N 36 
A1IKH C7  H1  SING N N 37 
A1IKH C7  H2  SING N N 38 
A1IKH C8  H3  SING N N 39 
A1IKH C8  H4  SING N N 40 
A1IKH C9  H5  SING N N 41 
A1IKH C9  H6  SING N N 42 
A1IKH C1  H7  SING N N 43 
A1IKH C1  H8  SING N N 44 
A1IKH C1  H9  SING N N 45 
A1IKH C6  H10 SING N N 46 
A1IKH C6  H11 SING N N 47 
A1IKH C4  H12 SING N N 48 
A1IKH C3  H13 SING N N 49 
A1IKH C   H14 SING N N 50 
A1IKH C   H15 SING N N 51 
A1IKH C   H16 SING N N 52 
A1IKH C11 H17 SING N N 53 
A1IKH C13 H18 SING N N 54 
A1IKH C13 H19 SING N N 55 
A1IKH C14 H20 SING N N 56 
A1IKH C14 H21 SING N N 57 
A1IKH C15 H22 SING N N 58 
A1IKH C15 H23 SING N N 59 
A1IKH C16 H24 SING N N 60 
A1IKH C16 H25 SING N N 61 
A1IKH C19 H26 SING N N 62 
A1IKH C19 H27 SING N N 63 
A1IKH C19 H28 SING N N 64 
A1IKH C21 H29 SING N N 65 
A1IKH C21 H30 SING N N 66 
A1IKH C21 H31 SING N N 67 
A1IKH C22 H32 SING N N 68 
A1IKH C23 H33 SING N N 69 
A1IKH C24 H34 SING N N 70 
# 
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 
A1IKH InChI            InChI                1.06  "InChI=1S/C25H34N4O3S/c1-19-8-7-9-23(20(19)2)28-14-16-29(17-15-28)25(30)22-18-21(33(31,32)26(3)4)10-11-24(22)27-12-5-6-13-27/h7-11,18H,5-6,12-17H2,1-4H3" 
A1IKH InChIKey         InChI                1.06  VRSJAHQGJHDACS-UHFFFAOYSA-N                                                                                                                               
A1IKH SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)N3CCN(CC3)c4cccc(C)c4C"                                                                                          
A1IKH SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)N3CCN(CC3)c4cccc(C)c4C"                                                                                          
A1IKH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)N2CCN(CC2)C(=O)c3cc(ccc3N4CCCC4)S(=O)(=O)N(C)C"                                                                                              
A1IKH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C)N2CCN(CC2)C(=O)c3cc(ccc3N4CCCC4)S(=O)(=O)N(C)C"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IKH 
_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        "3-[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl-~{N},~{N}-dimethyl-4-pyrrolidin-1-yl-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 
A1IKH "Create component" 2024-08-12 PDBE 
A1IKH "Initial release"  2025-03-05 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IKH 
_pdbx_chem_comp_synonyms.name         "3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-N,N-dimethyl-4-(1-pyrrolidinyl)benzenesulfonamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
