data_A1IV4
# 
_chem_comp.id                                    A1IV4 
_chem_comp.name                                  "N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 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                        423.528 
_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        9HLB 
_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 
A1IV4 C1  C1  C 0 1 N N N N N N 185.711 172.235 200.650 6.719  1.386  -1.608 C1  A1IV4 1  
A1IV4 C3  C2  C 0 1 Y N N N N N 184.834 173.999 202.048 5.365  -0.106 -0.344 C3  A1IV4 2  
A1IV4 C5  C3  C 0 1 Y N N N N N 185.805 174.624 204.141 6.412  -2.063 0.562  C5  A1IV4 3  
A1IV4 C6  C4  C 0 1 Y N N N N N 184.862 175.618 204.290 5.208  -2.455 1.117  C6  A1IV4 4  
A1IV4 C7  C5  C 0 1 Y N N N N N 183.902 175.812 203.327 4.078  -1.678 0.945  C7  A1IV4 5  
A1IV4 C8  C6  C 0 1 Y N N N N N 183.861 175.011 202.192 4.152  -0.501 0.215  C8  A1IV4 6  
A1IV4 C10 C7  C 0 1 N N N N N N 182.229 176.503 201.088 2.475  0.736  1.334  C10 A1IV4 7  
A1IV4 C11 C8  C 0 1 N N N N N N 181.588 176.700 199.727 1.277  1.659  1.096  C11 A1IV4 8  
A1IV4 C13 C9  C 0 1 Y N N N N N 179.887 175.810 198.243 -0.891 1.729  0.152  C13 A1IV4 9  
A1IV4 C14 C10 C 0 1 Y N N N N N 180.395 175.646 196.963 -0.819 2.902  -0.582 C14 A1IV4 10 
A1IV4 C15 C11 C 0 1 Y N N N N N 179.601 175.859 195.862 -1.951 3.678  -0.759 C15 A1IV4 11 
A1IV4 C16 C12 C 0 1 Y N N N N N 178.286 176.242 196.024 -3.155 3.286  -0.205 C16 A1IV4 12 
A1IV4 C23 C13 C 0 1 Y N N N N N 178.745 178.996 200.046 -3.751 -1.278 -0.311 C23 A1IV4 13 
A1IV4 C24 C14 C 0 1 Y N N N N N 179.514 179.444 201.103 -3.172 -2.450 -0.762 C24 A1IV4 14 
A1IV4 C25 C15 C 0 1 Y N N N N N 180.482 180.392 200.889 -3.327 -2.835 -2.080 C25 A1IV4 15 
A1IV4 C26 C16 C 0 1 Y N N N N N 180.687 180.895 199.618 -4.062 -2.048 -2.948 C26 A1IV4 16 
A1IV4 C27 C17 C 0 1 Y N N N N N 179.918 180.445 198.562 -4.641 -0.877 -2.497 C27 A1IV4 17 
A1IV4 C28 C18 C 0 1 Y N N N N N 178.949 179.497 198.775 -4.491 -0.495 -1.177 C28 A1IV4 18 
A1IV4 C17 C19 C 0 1 Y N N N N N 177.769 176.411 197.286 -3.235 2.117  0.530  C17 A1IV4 19 
A1IV4 C18 C20 C 0 1 Y N N N N N 178.559 176.199 198.404 -2.106 1.333  0.711  C18 A1IV4 20 
A1IV4 C29 C21 C 0 1 N N N N N N 181.351 174.302 199.510 0.786  0.492  -0.967 C29 A1IV4 21 
A1IV4 C30 C22 C 0 1 N N N N N N 181.933 174.121 200.902 1.984  -0.431 -0.730 C30 A1IV4 22 
A1IV4 C4  C23 C 0 1 Y N N N N N 185.793 173.821 203.029 6.493  -0.891 -0.167 C4  A1IV4 23 
A1IV4 N12 N1  N 0 1 N N N N N N 180.683 175.601 199.391 0.252  0.939  0.327  N12 A1IV4 24 
A1IV4 N19 N2  N 0 1 N N N N N N 178.057 176.364 199.724 -2.187 0.146  1.449  N19 A1IV4 25 
A1IV4 N9  N3  N 0 1 N N N N N N 182.884 175.195 201.180 3.009  0.289  0.040  N9  A1IV4 26 
A1IV4 O2  O1  O 0 1 N N N N N N 184.741 173.251 200.906 5.442  1.044  -1.066 O2  A1IV4 27 
A1IV4 O21 O2  O 0 1 N N N N N N 176.370 178.133 199.527 -4.644 0.072  1.669  O21 A1IV4 28 
A1IV4 O22 O3  O 0 1 N N N N N N 177.355 177.600 201.726 -3.272 -1.972 2.103  O22 A1IV4 29 
A1IV4 S20 S1  S 0 1 N N N N N N 177.504 177.779 200.318 -3.552 -0.787 1.370  S20 A1IV4 30 
A1IV4 H32 H1  H 0 1 N N N N N N 185.481 171.740 199.695 6.640  2.323  -2.159 H32 A1IV4 31 
A1IV4 H31 H2  H 0 1 N N N N N N 186.712 172.689 200.596 7.439  1.500  -0.798 H31 A1IV4 32 
A1IV4 H33 H3  H 0 1 N N N N N N 185.688 171.493 201.462 7.051  0.596  -2.281 H33 A1IV4 33 
A1IV4 H35 H4  H 0 1 N N N N N N 186.556 174.477 204.903 7.293  -2.673 0.699  H35 A1IV4 34 
A1IV4 H36 H5  H 0 1 N N N N N N 184.878 176.247 205.168 5.150  -3.372 1.685  H36 A1IV4 35 
A1IV4 H37 H6  H 0 1 N N N N N N 183.170 176.596 203.453 3.139  -1.987 1.379  H37 A1IV4 36 
A1IV4 H39 H7  H 0 1 N N N N N N 182.978 177.292 201.249 3.248  1.277  1.879  H39 A1IV4 37 
A1IV4 H38 H8  H 0 1 N N N N N N 181.452 176.571 201.864 2.158  -0.130 1.915  H38 A1IV4 38 
A1IV4 H41 H9  H 0 1 N N N N N N 182.379 176.756 198.965 0.861  1.968  2.055  H41 A1IV4 39 
A1IV4 H40 H10 H 0 1 N N N N N N 181.019 177.641 199.734 1.600  2.538  0.539  H40 A1IV4 40 
A1IV4 H42 H11 H 0 1 N N N N N N 181.425 175.348 196.830 0.120  3.211  -1.016 H42 A1IV4 41 
A1IV4 H43 H12 H 0 1 N N N N N N 180.007 175.727 194.870 -1.893 4.592  -1.331 H43 A1IV4 42 
A1IV4 H44 H13 H 0 1 N N N N N N 177.662 176.409 195.158 -4.036 3.895  -0.345 H44 A1IV4 43 
A1IV4 H47 H14 H 0 1 N N N N N N 179.353 179.049 202.095 -2.598 -3.064 -0.084 H47 A1IV4 44 
A1IV4 H48 H15 H 0 1 N N N N N N 181.084 180.745 201.713 -2.875 -3.749 -2.433 H48 A1IV4 45 
A1IV4 H49 H16 H 0 1 N N N N N N 181.450 181.641 199.450 -4.183 -2.349 -3.978 H49 A1IV4 46 
A1IV4 H50 H17 H 0 1 N N N N N N 180.079 180.839 197.570 -5.220 -0.265 -3.173 H50 A1IV4 47 
A1IV4 H51 H18 H 0 1 N N N N N N 178.347 179.143 197.951 -4.943 0.420  -0.824 H51 A1IV4 48 
A1IV4 H45 H19 H 0 1 N N N N N N 176.739 176.711 197.407 -4.178 1.814  0.962  H45 A1IV4 49 
A1IV4 H53 H20 H 0 1 N N N N N N 180.621 173.502 199.317 1.104  1.357  -1.548 H53 A1IV4 50 
A1IV4 H52 H21 H 0 1 N N N N N N 182.162 174.244 198.769 0.013  -0.049 -1.513 H52 A1IV4 51 
A1IV4 H54 H22 H 0 1 N N N N N N 181.122 174.149 201.644 1.661  -1.310 -0.172 H54 A1IV4 52 
A1IV4 H55 H23 H 0 1 N N N N N N 182.449 173.151 200.960 2.400  -0.741 -1.688 H55 A1IV4 53 
A1IV4 H34 H24 H 0 1 N N N N N N 186.536 173.045 202.919 7.435  -0.587 -0.599 H34 A1IV4 54 
A1IV4 H46 H25 H 0 1 N N N N N N 177.297 175.719 199.808 -1.443 -0.129 2.008  H46 A1IV4 55 
# 
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 
A1IV4 C15 C16 DOUB Y N 1  
A1IV4 C15 C14 SING Y N 2  
A1IV4 C16 C17 SING Y N 3  
A1IV4 C14 C13 DOUB Y N 4  
A1IV4 C17 C18 DOUB Y N 5  
A1IV4 C13 C18 SING Y N 6  
A1IV4 C13 N12 SING N N 7  
A1IV4 C18 N19 SING N N 8  
A1IV4 C27 C28 DOUB Y N 9  
A1IV4 C27 C26 SING Y N 10 
A1IV4 C28 C23 SING Y N 11 
A1IV4 N12 C29 SING N N 12 
A1IV4 N12 C11 SING N N 13 
A1IV4 C29 C30 SING N N 14 
A1IV4 O21 S20 DOUB N N 15 
A1IV4 C26 C25 DOUB Y N 16 
A1IV4 N19 S20 SING N N 17 
A1IV4 C11 C10 SING N N 18 
A1IV4 C23 S20 SING N N 19 
A1IV4 C23 C24 DOUB Y N 20 
A1IV4 S20 O22 DOUB N N 21 
A1IV4 C1  O2  SING N N 22 
A1IV4 C25 C24 SING Y N 23 
A1IV4 C30 N9  SING N N 24 
A1IV4 O2  C3  SING N N 25 
A1IV4 C10 N9  SING N N 26 
A1IV4 N9  C8  SING N N 27 
A1IV4 C3  C8  DOUB Y N 28 
A1IV4 C3  C4  SING Y N 29 
A1IV4 C8  C7  SING Y N 30 
A1IV4 C4  C5  DOUB Y N 31 
A1IV4 C7  C6  DOUB Y N 32 
A1IV4 C5  C6  SING Y N 33 
A1IV4 C1  H32 SING N N 34 
A1IV4 C1  H31 SING N N 35 
A1IV4 C1  H33 SING N N 36 
A1IV4 C5  H35 SING N N 37 
A1IV4 C6  H36 SING N N 38 
A1IV4 C7  H37 SING N N 39 
A1IV4 C10 H39 SING N N 40 
A1IV4 C10 H38 SING N N 41 
A1IV4 C11 H41 SING N N 42 
A1IV4 C11 H40 SING N N 43 
A1IV4 C14 H42 SING N N 44 
A1IV4 C15 H43 SING N N 45 
A1IV4 C16 H44 SING N N 46 
A1IV4 C24 H47 SING N N 47 
A1IV4 C25 H48 SING N N 48 
A1IV4 C26 H49 SING N N 49 
A1IV4 C27 H50 SING N N 50 
A1IV4 C28 H51 SING N N 51 
A1IV4 C17 H45 SING N N 52 
A1IV4 C29 H53 SING N N 53 
A1IV4 C29 H52 SING N N 54 
A1IV4 C30 H54 SING N N 55 
A1IV4 C30 H55 SING N N 56 
A1IV4 C4  H34 SING N N 57 
A1IV4 N19 H46 SING N N 58 
# 
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 
A1IV4 InChI            InChI                1.06  "InChI=1S/C23H25N3O3S/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/h2-14,24H,15-18H2,1H3" 
A1IV4 InChIKey         InChI                1.06  DJQHXEVUPWVZGD-UHFFFAOYSA-N                                                                                                                
A1IV4 SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1N2CCN(CC2)c3ccccc3N[S](=O)(=O)c4ccccc4"                                                                                         
A1IV4 SMILES           CACTVS               3.385 "COc1ccccc1N2CCN(CC2)c3ccccc3N[S](=O)(=O)c4ccccc4"                                                                                         
A1IV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1N2CCN(CC2)c3ccccc3NS(=O)(=O)c4ccccc4"                                                                                           
A1IV4 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccccc1N2CCN(CC2)c3ccccc3NS(=O)(=O)c4ccccc4"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IV4 
_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}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]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 
A1IV4 "Create component" 2024-12-05 PDBE 
A1IV4 "Modify name"      2024-12-16 PDBE 
A1IV4 "Initial release"  2025-06-04 RCSB 
# 
