data_A1IV0
# 
_chem_comp.id                                    A1IV0 
_chem_comp.name                                  "N4-[2-[4-(4-chloranyl-2-fluoranyl-phenyl)piperazin-1-yl]phenyl]-N1,N1-dimethyl-benzene-1,4-disulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 Cl F N4 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_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                        553.069 
_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        9HL4 
_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 
A1IV0 C1   C1  C  0 1 N N N N N N 187.333 201.559 174.828 7.392  2.437  -0.494 C1   A1IV0 1  
A1IV0 C3   C2  C  0 1 N N N N N N 186.488 201.242 177.121 6.095  4.060  0.964  C3   A1IV0 2  
A1IV0 C7   C3  C  0 1 Y N N N N N 184.483 203.139 175.524 3.997  1.335  -0.079 C7   A1IV0 3  
A1IV0 C8   C4  C  0 1 Y N N N N N 184.878 204.076 174.588 4.324  0.038  -0.428 C8   A1IV0 4  
A1IV0 C10  C5  C  0 1 Y N N N N N 184.155 205.807 176.060 2.849  -0.791 1.266  C10  A1IV0 5  
A1IV0 C15  C6  C  0 1 Y N N N N N 185.867 207.405 178.378 0.783  -2.944 -0.024 C15  A1IV0 6  
A1IV0 C16  C7  C  0 1 Y N N N N N 185.313 207.277 179.646 1.853  -3.701 -0.477 C16  A1IV0 7  
A1IV0 C19  C8  C  0 1 Y N N N N N 187.810 206.254 179.194 -0.178 -2.998 -2.230 C19  A1IV0 8  
A1IV0 C22  C9  C  0 1 N N N N N N 188.980 207.848 176.896 -1.363 -0.522 -1.131 C22  A1IV0 9  
A1IV0 C23  C10 C  0 1 N N N N N N 189.600 207.988 175.516 -2.510 0.312  -0.555 C23  A1IV0 10 
A1IV0 C25  C11 C  0 1 Y N N N N N 190.775 206.674 173.802 -4.859 0.353  -0.285 C25  A1IV0 11 
A1IV0 C26  C12 C  0 1 Y N N N N N 190.845 207.760 172.934 -4.959 0.694  1.056  C26  A1IV0 12 
A1IV0 C27  C13 C  0 1 Y N N N N N 191.648 207.707 171.812 -6.029 1.449  1.499  C27  A1IV0 13 
A1IV0 C28  C14 C  0 1 Y N N N N N 192.383 206.576 171.543 -7.000 1.866  0.606  C28  A1IV0 14 
A1IV0 C31  C15 C  0 1 Y N N N N N 191.548 205.537 173.485 -5.834 0.777  -1.182 C31  A1IV0 15 
A1IV0 C35  C16 C  0 1 Y N N N N N 183.758 204.873 177.000 2.522  0.506  1.615  C35  A1IV0 16 
A1IV0 C36  C17 C  0 1 Y N N N N N 183.926 203.533 176.730 3.096  1.569  0.943  C36  A1IV0 17 
A1IV0 C17  C18 C  0 1 Y N N N N N 185.982 206.650 180.665 1.905  -4.103 -1.799 C17  A1IV0 18 
A1IV0 C18  C19 C  0 1 Y N N N N N 187.237 206.137 180.436 0.893  -3.752 -2.673 C18  A1IV0 19 
A1IV0 C20  C20 C  0 1 Y N N N N N 187.152 206.885 178.146 -0.238 -2.590 -0.906 C20  A1IV0 20 
A1IV0 C30  C21 C  0 1 Y N N N N N 192.339 205.484 172.376 -6.904 1.528  -0.733 C30  A1IV0 21 
A1IV0 C33  C22 C  0 1 N N N N N N 188.777 205.830 174.926 -3.736 -1.716 -0.059 C33  A1IV0 22 
A1IV0 C34  C23 C  0 1 N N N N N N 188.178 205.675 176.313 -2.588 -2.550 -0.635 C34  A1IV0 23 
A1IV0 C9   C24 C  0 1 Y N N N N N 184.712 205.411 174.857 3.750  -1.025 0.243  C9   A1IV0 24 
A1IV0 F32  F1  F  0 1 N N N N N N 191.502 204.462 174.305 -5.737 0.451  -2.490 F32  A1IV0 25 
A1IV0 N14  N1  N  0 1 N N N N N N 185.084 208.087 177.398 0.725  -2.540 1.315  N14  A1IV0 26 
A1IV0 N2   N2  N  0 1 N N N N N N 186.217 201.131 175.684 6.127  3.077  -0.123 N2   A1IV0 27 
A1IV0 N21  N3  N  0 1 N N N N N N 187.806 206.969 176.893 -1.321 -1.826 -0.455 N21  A1IV0 28 
A1IV0 N24  N4  N  0 1 N N N N N N 189.965 206.682 174.965 -3.777 -0.411 -0.735 N24  A1IV0 29 
A1IV0 O12  O1  O  0 1 N N N N N N 182.747 207.671 177.065 3.000  -3.247 1.961  O12  A1IV0 30 
A1IV0 O13  O2  O  0 1 N N N N N N 184.121 208.237 175.125 1.717  -1.648 3.392  O13  A1IV0 31 
A1IV0 O5   O3  O  0 1 N N N N N N 183.823 200.683 176.001 5.133  2.195  -2.202 O5   A1IV0 32 
A1IV0 O6   O4  O  0 1 N N N N N N 184.708 201.228 173.772 3.855  3.794  -0.766 O6   A1IV0 33 
A1IV0 S11  S1  S  0 1 N N N N N N 183.967 207.528 176.349 2.117  -2.145 2.122  S11  A1IV0 34 
A1IV0 S4   S2  S  0 1 N N N N N N 184.709 201.433 175.178 4.735  2.690  -0.930 S4   A1IV0 35 
A1IV0 CL29 CL1 CL 0 0 N N N N N N 193.388 206.528 170.124 -8.342 2.814  1.166  CL29 A1IV0 36 
A1IV0 H39  H1  H  0 1 N N N N N N 188.286 201.286 175.304 8.191  2.815  0.143  H39  A1IV0 37 
A1IV0 H38  H2  H  0 1 N N N N N N 187.256 201.062 173.850 7.305  1.358  -0.366 H38  A1IV0 38 
A1IV0 H37  H3  H  0 1 N N N N N N 187.292 202.650 174.690 7.621  2.662  -1.536 H37  A1IV0 39 
A1IV0 H41  H4  H  0 1 N N N N N N 185.608 200.904 177.688 6.269  5.056  0.557  H41  A1IV0 40 
A1IV0 H40  H5  H  0 1 N N N N N N 187.354 200.615 177.380 5.120  4.031  1.450  H40  A1IV0 41 
A1IV0 H42  H6  H  0 1 N N N N N N 186.706 202.290 177.373 6.871  3.823  1.691  H42  A1IV0 42 
A1IV0 H43  H7  H  0 1 N N N N N N 185.314 203.760 173.652 5.028  -0.145 -1.227 H43  A1IV0 43 
A1IV0 H46  H8  H  0 1 N N N N N N 184.330 207.682 179.834 2.646  -3.976 0.203  H46  A1IV0 44 
A1IV0 H49  H9  H  0 1 N N N N N N 188.796 205.846 179.028 -0.966 -2.725 -2.915 H49  A1IV0 45 
A1IV0 H50  H10 H  0 1 N N N N N N 189.733 207.430 177.581 -1.522 -0.671 -2.199 H50  A1IV0 46 
A1IV0 H51  H11 H  0 1 N N N N N N 188.675 208.844 177.249 -0.419 -0.000 -0.973 H51  A1IV0 47 
A1IV0 H53  H12 H  0 1 N N N N N N 190.503 208.611 175.590 -2.337 0.484  0.507  H53  A1IV0 48 
A1IV0 H52  H13 H  0 1 N N N N N N 188.875 208.471 174.844 -2.560 1.269  -1.075 H52  A1IV0 49 
A1IV0 H54  H14 H  0 1 N N N N N N 190.268 208.649 173.139 -4.202 0.369  1.755  H54  A1IV0 50 
A1IV0 H55  H15 H  0 1 N N N N N N 191.699 208.555 171.145 -6.106 1.714  2.543  H55  A1IV0 51 
A1IV0 H61  H16 H  0 1 N N N N N N 183.321 205.191 177.935 1.817  0.689  2.413  H61  A1IV0 52 
A1IV0 H62  H17 H  0 1 N N N N N N 183.625 202.792 177.456 2.841  2.582  1.217  H62  A1IV0 53 
A1IV0 H47  H18 H  0 1 N N N N N N 185.527 206.560 181.640 2.739  -4.693 -2.150 H47  A1IV0 54 
A1IV0 H48  H19 H  0 1 N N N N N N 187.772 205.642 181.233 0.938  -4.069 -3.704 H48  A1IV0 55 
A1IV0 H56  H20 H  0 1 N N N N N N 192.920 204.601 172.156 -7.664 1.854  -1.427 H56  A1IV0 56 
A1IV0 H57  H21 H  0 1 N N N N N N 188.029 206.284 174.259 -4.679 -2.237 -0.218 H57  A1IV0 57 
A1IV0 H58  H22 H  0 1 N N N N N N 189.057 204.838 174.541 -3.576 -1.567 1.009  H58  A1IV0 58 
A1IV0 H59  H23 H  0 1 N N N N N N 187.280 205.044 176.244 -2.537 -3.507 -0.115 H59  A1IV0 59 
A1IV0 H60  H24 H  0 1 N N N N N N 188.917 205.191 176.968 -2.760 -2.722 -1.697 H60  A1IV0 60 
A1IV0 H44  H25 H  0 1 N N N N N N 185.015 206.151 174.131 4.005  -2.038 -0.030 H44  A1IV0 61 
A1IV0 H45  H26 H  0 1 N N N N N N 185.764 208.529 176.813 -0.130 -2.492 1.771  H45  A1IV0 62 
# 
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 
A1IV0 CL29 C28 SING N N 1  
A1IV0 C28  C27 DOUB Y N 2  
A1IV0 C28  C30 SING Y N 3  
A1IV0 C27  C26 SING Y N 4  
A1IV0 C30  C31 DOUB Y N 5  
A1IV0 C26  C25 DOUB Y N 6  
A1IV0 C31  C25 SING Y N 7  
A1IV0 C31  F32 SING N N 8  
A1IV0 O6   S4  DOUB N N 9  
A1IV0 C25  N24 SING N N 10 
A1IV0 C8   C9  DOUB Y N 11 
A1IV0 C8   C7  SING Y N 12 
A1IV0 C1   N2  SING N N 13 
A1IV0 C9   C10 SING Y N 14 
A1IV0 C33  N24 SING N N 15 
A1IV0 C33  C34 SING N N 16 
A1IV0 N24  C23 SING N N 17 
A1IV0 O13  S11 DOUB N N 18 
A1IV0 S4   C7  SING N N 19 
A1IV0 S4   N2  SING N N 20 
A1IV0 S4   O5  DOUB N N 21 
A1IV0 C23  C22 SING N N 22 
A1IV0 C7   C36 DOUB Y N 23 
A1IV0 N2   C3  SING N N 24 
A1IV0 C10  S11 SING N N 25 
A1IV0 C10  C35 DOUB Y N 26 
A1IV0 C34  N21 SING N N 27 
A1IV0 S11  O12 DOUB N N 28 
A1IV0 S11  N14 SING N N 29 
A1IV0 C36  C35 SING Y N 30 
A1IV0 N21  C22 SING N N 31 
A1IV0 N21  C20 SING N N 32 
A1IV0 N14  C15 SING N N 33 
A1IV0 C20  C15 DOUB Y N 34 
A1IV0 C20  C19 SING Y N 35 
A1IV0 C15  C16 SING Y N 36 
A1IV0 C19  C18 DOUB Y N 37 
A1IV0 C16  C17 DOUB Y N 38 
A1IV0 C18  C17 SING Y N 39 
A1IV0 C1   H39 SING N N 40 
A1IV0 C1   H38 SING N N 41 
A1IV0 C1   H37 SING N N 42 
A1IV0 C3   H41 SING N N 43 
A1IV0 C3   H40 SING N N 44 
A1IV0 C3   H42 SING N N 45 
A1IV0 C8   H43 SING N N 46 
A1IV0 C16  H46 SING N N 47 
A1IV0 C19  H49 SING N N 48 
A1IV0 C22  H50 SING N N 49 
A1IV0 C22  H51 SING N N 50 
A1IV0 C23  H53 SING N N 51 
A1IV0 C23  H52 SING N N 52 
A1IV0 C26  H54 SING N N 53 
A1IV0 C27  H55 SING N N 54 
A1IV0 C35  H61 SING N N 55 
A1IV0 C36  H62 SING N N 56 
A1IV0 C17  H47 SING N N 57 
A1IV0 C18  H48 SING N N 58 
A1IV0 C30  H56 SING N N 59 
A1IV0 C33  H57 SING N N 60 
A1IV0 C33  H58 SING N N 61 
A1IV0 C34  H59 SING N N 62 
A1IV0 C34  H60 SING N N 63 
A1IV0 C9   H44 SING N N 64 
A1IV0 N14  H45 SING N N 65 
# 
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 
A1IV0 InChI            InChI                1.06  "InChI=1S/C24H26ClFN4O4S2/c1-28(2)36(33,34)20-10-8-19(9-11-20)35(31,32)27-22-5-3-4-6-24(22)30-15-13-29(14-16-30)23-12-7-18(25)17-21(23)26/h3-12,17,27H,13-16H2,1-2H3" 
A1IV0 InChIKey         InChI                1.06  YAZGOSKDIGLBNA-UHFFFAOYSA-N                                                                                                                                           
A1IV0 SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccccc2N3CCN(CC3)c4ccc(Cl)cc4F"                                                                                               
A1IV0 SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2ccccc2N3CCN(CC3)c4ccc(Cl)cc4F"                                                                                               
A1IV0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc2ccccc2N3CCN(CC3)c4ccc(cc4F)Cl"                                                                                                   
A1IV0 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc2ccccc2N3CCN(CC3)c4ccc(cc4F)Cl"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IV0 
_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}4-[2-[4-(4-chloranyl-2-fluoranyl-phenyl)piperazin-1-yl]phenyl]-~{N}1,~{N}1-dimethyl-benzene-1,4-disulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IV0 "Create component" 2024-12-05 PDBE 
A1IV0 "Modify name"      2024-12-15 PDBE 
A1IV0 "Initial release"  2025-06-04 RCSB 
# 
