data_A1IV3
# 
_chem_comp.id                                    A1IV3 
_chem_comp.name                                  "N-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H31 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_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                        429.576 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        9HLA 
_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 
A1IV3 C1  C1  C 0 1 N N N N N N 205.617 181.397 198.829 6.832  -1.575 -1.528 C1  A1IV3 1  
A1IV3 C3  C2  C 0 1 Y N N N N N 203.519 180.886 199.902 5.523  0.132  -0.514 C3  A1IV3 2  
A1IV3 C5  C3  C 0 1 Y N N N N N 202.747 181.941 201.906 6.556  2.265  -0.159 C5  A1IV3 3  
A1IV3 C6  C4  C 0 1 Y N N N N N 201.594 181.184 201.867 5.388  2.741  0.407  C6  A1IV3 4  
A1IV3 C7  C5  C 0 1 Y N N N N N 201.395 180.278 200.852 4.283  1.918  0.515  C7  A1IV3 5  
A1IV3 C8  C6  C 0 1 Y N N N N N 202.347 180.108 199.855 4.345  0.611  0.055  C8  A1IV3 6  
A1IV3 C10 C7  C 0 1 N N N N N N 203.055 178.016 198.760 2.825  -0.388 1.567  C10 A1IV3 7  
A1IV3 C11 C8  C 0 1 N N N N N N 202.986 177.325 197.408 1.653  -1.369 1.649  C11 A1IV3 8  
A1IV3 C13 C9  C 0 1 N N R N N N 201.471 176.102 195.901 -0.637 -1.738 0.953  C13 A1IV3 9  
A1IV3 C14 C10 C 0 1 N N N N N N 201.697 176.795 194.558 -0.376 -3.039 0.192  C14 A1IV3 10 
A1IV3 C15 C11 C 0 1 N N N N N N 201.599 175.811 193.403 -1.598 -3.953 0.310  C15 A1IV3 11 
A1IV3 C16 C12 C 0 1 N N N N N N 200.245 175.125 193.405 -2.820 -3.250 -0.285 C16 A1IV3 12 
A1IV3 C23 C13 C 0 1 Y N N N N N 197.609 176.054 197.816 -4.300 1.137  -0.298 C23 A1IV3 13 
A1IV3 C24 C14 C 0 1 Y N N N N N 197.717 176.961 198.853 -5.403 1.393  0.496  C24 A1IV3 14 
A1IV3 C25 C15 C 0 1 Y N N N N N 197.033 178.150 198.796 -6.669 1.077  0.041  C25 A1IV3 15 
A1IV3 C26 C16 C 0 1 Y N N N N N 196.238 178.433 197.702 -6.833 0.505  -1.207 C26 A1IV3 16 
A1IV3 C27 C17 C 0 1 Y N N N N N 196.130 177.525 196.665 -5.730 0.249  -2.000 C27 A1IV3 17 
A1IV3 C28 C18 C 0 1 Y N N N N N 196.814 176.337 196.722 -4.464 0.571  -1.548 C28 A1IV3 18 
A1IV3 C17 C19 C 0 1 N N N N N N 200.024 174.407 194.725 -3.080 -1.948 0.476  C17 A1IV3 19 
A1IV3 C18 C20 C 0 1 N N R N N N 200.121 175.380 195.897 -1.859 -1.035 0.358  C18 A1IV3 20 
A1IV3 C29 C21 C 0 1 N N N N N N 200.773 178.148 197.073 0.938  -0.697 -0.564 C29 A1IV3 21 
A1IV3 C30 C22 C 0 1 N N N N N N 200.804 178.820 198.431 2.110  0.283  -0.646 C30 A1IV3 22 
A1IV3 C4  C23 C 0 1 Y N N N N N 203.703 181.793 200.931 6.626  0.963  -0.619 C4  A1IV3 23 
A1IV3 N12 N1  N 0 1 N N N N N N 201.607 176.946 197.094 0.536  -0.861 0.840  N12 A1IV3 24 
A1IV3 N19 N2  N 0 1 N N N N N N 199.922 174.703 197.190 -2.108 0.211  1.086  N19 A1IV3 25 
A1IV3 N9  N3  N 0 1 N N N N N N 202.175 179.187 198.793 3.227  -0.225 0.163  N9  A1IV3 26 
A1IV3 O2  O1  O 0 1 N N N N N N 204.402 180.658 198.882 5.591  -1.151 -0.962 O2  A1IV3 27 
A1IV3 O21 O2  O 0 1 N N N N N N 197.766 173.579 197.110 -1.871 1.694  -0.872 O21 A1IV3 28 
A1IV3 O22 O3  O 0 1 N N N N N N 198.746 174.263 199.269 -2.852 2.558  1.258  O22 A1IV3 29 
A1IV3 S20 S1  S 0 1 N N N N N N 198.486 174.531 197.892 -2.685 1.539  0.282  S20 A1IV3 30 
A1IV3 H33 H1  H 0 1 N N N N N N 206.199 181.085 197.949 7.623  -1.482 -0.784 H33 A1IV3 31 
A1IV3 H35 H2  H 0 1 N N N N N N 205.390 182.471 198.756 6.751  -2.615 -1.844 H35 A1IV3 32 
A1IV3 H34 H3  H 0 1 N N N N N N 206.202 181.207 199.741 7.070  -0.951 -2.390 H34 A1IV3 33 
A1IV3 H37 H4  H 0 1 N N N N N N 202.898 182.652 202.705 7.417  2.912  -0.242 H37 A1IV3 34 
A1IV3 H38 H5  H 0 1 N N N N N N 200.845 181.304 202.636 5.339  3.759  0.765  H38 A1IV3 35 
A1IV3 H39 H6  H 0 1 N N N N N N 200.488 179.692 200.830 3.372  2.293  0.957  H39 A1IV3 36 
A1IV3 H40 H7  H 0 1 N N N N N N 202.743 177.309 199.543 2.521  0.577  1.973  H40 A1IV3 37 
A1IV3 H41 H8  H 0 1 N N N N N N 204.090 178.338 198.948 3.665  -0.776 2.143  H41 A1IV3 38 
A1IV3 H43 H9  H 0 1 N N N N N N 203.613 176.422 197.431 1.965  -2.341 1.268  H43 A1IV3 39 
A1IV3 H42 H10 H 0 1 N N N N N N 203.358 178.010 196.632 1.335  -1.469 2.686  H42 A1IV3 40 
A1IV3 H31 H11 H 0 1 N N N N N N 202.238 175.317 195.975 -0.823 -1.962 2.003  H31 A1IV3 41 
A1IV3 H44 H12 H 0 1 N N N N N N 202.698 177.252 194.555 -0.190 -2.815 -0.858 H44 A1IV3 42 
A1IV3 H45 H13 H 0 1 N N N N N N 200.936 177.578 194.427 0.494  -3.540 0.616  H45 A1IV3 43 
A1IV3 H47 H14 H 0 1 N N N N N N 202.389 175.053 193.505 -1.413 -4.880 -0.232 H47 A1IV3 44 
A1IV3 H46 H15 H 0 1 N N N N N N 201.730 176.352 192.454 -1.784 -4.177 1.360  H46 A1IV3 45 
A1IV3 H48 H16 H 0 1 N N N N N N 199.456 175.878 193.264 -2.634 -3.025 -1.336 H48 A1IV3 46 
A1IV3 H49 H17 H 0 1 N N N N N N 200.206 174.395 192.583 -3.690 -3.900 -0.201 H49 A1IV3 47 
A1IV3 H53 H18 H 0 1 N N N N N N 198.338 176.735 199.707 -5.275 1.840  1.471  H53 A1IV3 48 
A1IV3 H54 H19 H 0 1 N N N N N N 197.116 178.862 199.604 -7.531 1.277  0.661  H54 A1IV3 49 
A1IV3 H55 H20 H 0 1 N N N N N N 195.699 179.368 197.657 -7.823 0.258  -1.562 H55 A1IV3 50 
A1IV3 H56 H21 H 0 1 N N N N N N 195.508 177.751 195.811 -5.859 -0.193 -2.977 H56 A1IV3 51 
A1IV3 H57 H22 H 0 1 N N N N N N 196.731 175.625 195.914 -3.602 0.371  -2.167 H57 A1IV3 52 
A1IV3 H50 H23 H 0 1 N N N N N N 199.025 173.946 194.721 -3.951 -1.447 0.051  H50 A1IV3 53 
A1IV3 H51 H24 H 0 1 N N N N N N 200.789 173.625 194.842 -3.266 -2.172 1.526  H51 A1IV3 54 
A1IV3 H32 H25 H 0 1 N N N N N N 199.334 176.138 195.773 -1.673 -0.811 -0.693 H32 A1IV3 55 
A1IV3 H58 H26 H 0 1 N N N N N N 201.156 178.844 196.312 0.098  -0.309 -1.140 H58 A1IV3 56 
A1IV3 H59 H27 H 0 1 N N N N N N 199.738 177.869 196.827 1.242  -1.662 -0.970 H59 A1IV3 57 
A1IV3 H60 H28 H 0 1 N N N N N N 200.183 179.727 198.400 2.429  0.383  -1.683 H60 A1IV3 58 
A1IV3 H61 H29 H 0 1 N N N N N N 200.404 178.128 199.186 1.798  1.255  -0.265 H61 A1IV3 59 
A1IV3 H36 H30 H 0 1 N N N N N N 204.604 182.388 200.968 7.540  0.594  -1.060 H36 A1IV3 60 
A1IV3 H52 H32 H 0 1 N N N N N N 200.280 173.777 197.071 -1.936 0.259  2.040  H52 A1IV3 61 
# 
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 
A1IV3 C15 C16 SING N N 1  
A1IV3 C15 C14 SING N N 2  
A1IV3 C16 C17 SING N N 3  
A1IV3 C14 C13 SING N N 4  
A1IV3 C17 C18 SING N N 5  
A1IV3 C18 C13 SING N N 6  
A1IV3 C18 N19 SING N N 7  
A1IV3 C13 N12 SING N N 8  
A1IV3 C27 C28 DOUB Y N 9  
A1IV3 C27 C26 SING Y N 10 
A1IV3 C28 C23 SING Y N 11 
A1IV3 C29 N12 SING N N 12 
A1IV3 C29 C30 SING N N 13 
A1IV3 N12 C11 SING N N 14 
A1IV3 O21 S20 DOUB N N 15 
A1IV3 N19 S20 SING N N 16 
A1IV3 C11 C10 SING N N 17 
A1IV3 C26 C25 DOUB Y N 18 
A1IV3 C23 S20 SING N N 19 
A1IV3 C23 C24 DOUB Y N 20 
A1IV3 S20 O22 DOUB N N 21 
A1IV3 C30 N9  SING N N 22 
A1IV3 C10 N9  SING N N 23 
A1IV3 N9  C8  SING N N 24 
A1IV3 C25 C24 SING Y N 25 
A1IV3 C1  O2  SING N N 26 
A1IV3 O2  C3  SING N N 27 
A1IV3 C8  C3  DOUB Y N 28 
A1IV3 C8  C7  SING Y N 29 
A1IV3 C3  C4  SING Y N 30 
A1IV3 C7  C6  DOUB Y N 31 
A1IV3 C4  C5  DOUB Y N 32 
A1IV3 C6  C5  SING Y N 33 
A1IV3 C1  H33 SING N N 34 
A1IV3 C1  H35 SING N N 35 
A1IV3 C1  H34 SING N N 36 
A1IV3 C5  H37 SING N N 37 
A1IV3 C6  H38 SING N N 38 
A1IV3 C7  H39 SING N N 39 
A1IV3 C10 H40 SING N N 40 
A1IV3 C10 H41 SING N N 41 
A1IV3 C11 H43 SING N N 42 
A1IV3 C11 H42 SING N N 43 
A1IV3 C13 H31 SING N N 44 
A1IV3 C14 H44 SING N N 45 
A1IV3 C14 H45 SING N N 46 
A1IV3 C15 H47 SING N N 47 
A1IV3 C15 H46 SING N N 48 
A1IV3 C16 H48 SING N N 49 
A1IV3 C16 H49 SING N N 50 
A1IV3 C24 H53 SING N N 51 
A1IV3 C25 H54 SING N N 52 
A1IV3 C26 H55 SING N N 53 
A1IV3 C27 H56 SING N N 54 
A1IV3 C28 H57 SING N N 55 
A1IV3 C17 H50 SING N N 56 
A1IV3 C17 H51 SING N N 57 
A1IV3 C18 H32 SING N N 58 
A1IV3 C29 H58 SING N N 59 
A1IV3 C29 H59 SING N N 60 
A1IV3 C30 H60 SING N N 61 
A1IV3 C30 H61 SING N N 62 
A1IV3 C4  H36 SING N N 63 
A1IV3 N19 H52 SING N N 64 
# 
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 
A1IV3 InChI            InChI                1.06  "InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m1/s1" 
A1IV3 InChIKey         InChI                1.06  OVTXOMMQHRIKGL-NHCUHLMSSA-N                                                                                                                                                         
A1IV3 SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1N2CCN(CC2)[C@@H]3CCCC[C@H]3N[S](=O)(=O)c4ccccc4"                                                                                                                         
A1IV3 SMILES           CACTVS               3.385 "COc1ccccc1N2CCN(CC2)[CH]3CCCC[CH]3N[S](=O)(=O)c4ccccc4"                                                                                                                            
A1IV3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1N2CCN(CC2)[C@@H]3CCCC[C@H]3NS(=O)(=O)c4ccccc4"                                                                                                                           
A1IV3 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1N2CCN(CC2)C3CCCCC3NS(=O)(=O)c4ccccc4"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IV3 
_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}-[(1~{R},2~{R})-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]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 
A1IV3 "Create component" 2024-12-05 PDBE 
A1IV3 "Modify name"      2024-12-16 PDBE 
A1IV3 "Initial release"  2025-06-04 RCSB 
# 
