data_A1IVC
# 
_chem_comp.id                                    A1IVC 
_chem_comp.name                                  "N4-(3-chloranyl-2-piperidin-1-yl-phenyl)-N1,N1-dimethyl-benzene-1,4-disulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 Cl 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                        457.995 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVC 
_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        9HJ6 
_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 
A1IVC C1   C1  C  0 1 N N N N N N 201.501 192.923 177.702 6.307  -0.050 1.234  C1   A1IVC 1  
A1IVC C3   C2  C  0 1 N N N N N N 201.082 193.740 179.990 6.361  -0.541 -1.255 C3   A1IVC 2  
A1IVC C7   C3  C  0 1 Y N N N N N 202.783 195.921 178.393 2.973  -0.292 -0.083 C7   A1IVC 3  
A1IVC C8   C4  C  0 1 Y N N N N N 203.742 195.599 177.455 2.447  0.404  0.988  C8   A1IVC 4  
A1IVC C10  C5  C  0 1 Y N N N N N 205.414 196.504 178.895 0.961  1.559  -0.492 C10  A1IVC 5  
A1IVC C15  C6  C  0 1 Y N N N N N 207.325 195.138 181.342 -2.097 1.288  0.578  C15  A1IVC 6  
A1IVC C16  C7  C  0 1 Y N N N N N 207.170 195.695 182.607 -1.722 1.841  1.793  C16  A1IVC 7  
A1IVC C19  C8  C  0 1 Y N N N N N 206.520 193.055 182.229 -3.146 -0.538 1.743  C19  A1IVC 8  
A1IVC C21  C9  C  0 1 Y N N N N N 207.005 193.786 181.136 -2.813 0.092  0.552  C21  A1IVC 9  
A1IVC C23  C10 C  0 1 N N N N N N 208.217 192.171 179.704 -2.619 -1.812 -0.837 C23  A1IVC 10 
A1IVC C24  C11 C  0 1 N N N N N N 208.462 191.805 178.250 -2.936 -2.335 -2.240 C24  A1IVC 11 
A1IVC C25  C12 C  0 1 N N N N N N 207.180 191.329 177.595 -4.454 -2.386 -2.430 C25  A1IVC 12 
A1IVC C26  C13 C  0 1 N N N N N N 206.130 192.415 177.712 -5.035 -0.987 -2.205 C26  A1IVC 13 
A1IVC C27  C14 C  0 1 N N N N N N 205.912 192.784 179.169 -4.658 -0.503 -0.803 C27  A1IVC 14 
A1IVC C28  C15 C  0 1 Y N N N N N 204.455 196.831 179.838 1.487  0.862  -1.564 C28  A1IVC 15 
A1IVC C17  C16 C  0 1 Y N N N N N 206.693 194.956 183.663 -2.057 1.207  2.975  C17  A1IVC 16 
A1IVC C18  C17 C  0 1 Y N N N N N 206.368 193.639 183.472 -2.767 0.021  2.950  C18  A1IVC 17 
A1IVC C29  C18 C  0 1 Y N N N N N 203.133 196.534 179.586 2.493  -0.063 -1.359 C29  A1IVC 18 
A1IVC C9   C19 C  0 1 Y N N N N N 205.058 195.895 177.706 1.440  1.330  0.784  C9   A1IVC 19 
A1IVC N14  N1  N  0 1 N N N N N N 207.842 195.972 180.307 -1.763 1.932  -0.620 N14  A1IVC 20 
A1IVC N2   N2  N  0 1 N N N N N N 200.956 193.992 178.550 5.698  -0.655 0.047  N2   A1IVC 21 
A1IVC N22  N3  N  0 1 N N N N N N 207.159 193.181 179.844 -3.195 -0.472 -0.672 N22  A1IVC 22 
A1IVC O12  O1  O  0 1 N N N N N N 207.156 198.184 179.662 -0.265 3.641  0.343  O12  A1IVC 23 
A1IVC O13  O2  O  0 1 N N N N N N 207.805 196.578 177.926 -0.218 3.152  -2.108 O13  A1IVC 24 
A1IVC O5   O3  O  0 1 N N N N N N 200.260 196.324 178.862 4.156  -1.884 1.530  O5   A1IVC 25 
A1IVC O6   O4  O  0 1 N N N N N N 200.931 195.515 176.630 4.209  -2.368 -0.921 O6   A1IVC 26 
A1IVC S11  S1  S  0 1 N N N N N N 207.117 196.858 179.143 -0.322 2.738  -0.752 S11  A1IVC 27 
A1IVC S4   S2  S  0 1 N N N N N N 201.109 195.523 178.045 4.261  -1.467 0.176  S4   A1IVC 28 
A1IVC CL20 CL1 CL 0 0 N N N N N N 206.078 191.382 182.106 -4.037 -2.028 1.717  CL20 A1IVC 29 
A1IVC H32  H1  H  0 1 N N N N N N 201.320 191.948 178.178 5.949  0.973  1.345  H32  A1IVC 30 
A1IVC H31  H2  H  0 1 N N N N N N 201.008 192.948 176.719 6.035  -0.628 2.117  H31  A1IVC 31 
A1IVC H30  H3  H  0 1 N N N N N N 202.583 193.073 177.574 7.392  -0.045 1.123  H30  A1IVC 32 
A1IVC H34  H4  H  0 1 N N N N N N 200.652 194.584 180.549 7.035  -1.386 -1.395 H34  A1IVC 33 
A1IVC H33  H5  H  0 1 N N N N N N 200.544 192.816 180.249 5.611  -0.540 -2.046 H33  A1IVC 34 
A1IVC H35  H6  H  0 1 N N N N N N 202.145 193.631 180.251 6.930  0.388  -1.293 H35  A1IVC 35 
A1IVC H36  H7  H  0 1 N N N N N N 203.459 195.118 176.530 2.821  0.225  1.985  H36  A1IVC 36 
A1IVC H39  H8  H  0 1 N N N N N N 207.430 196.732 182.763 -1.167 2.768  1.816  H39  A1IVC 37 
A1IVC H42  H9  H  0 1 N N N N N N 207.919 191.266 180.253 -3.045 -2.485 -0.094 H42  A1IVC 38 
A1IVC H43  H10 H  0 1 N N N N N N 209.148 192.570 180.132 -1.538 -1.761 -0.704 H43  A1IVC 39 
A1IVC H45  H11 H  0 1 N N N N N N 209.212 191.002 178.201 -2.498 -1.670 -2.984 H45  A1IVC 40 
A1IVC H44  H12 H  0 1 N N N N N N 208.835 192.689 177.713 -2.520 -3.336 -2.357 H44  A1IVC 41 
A1IVC H47  H13 H  0 1 N N N N N N 206.825 190.418 178.099 -4.684 -2.717 -3.443 H47  A1IVC 42 
A1IVC H46  H14 H  0 1 N N N N N N 207.368 191.111 176.533 -4.888 -3.081 -1.711 H46  A1IVC 43 
A1IVC H48  H15 H  0 1 N N N N N N 206.465 193.305 177.159 -4.630 -0.301 -2.948 H48  A1IVC 44 
A1IVC H49  H16 H  0 1 N N N N N N 205.184 192.052 177.284 -6.121 -1.025 -2.297 H49  A1IVC 45 
A1IVC H50  H17 H  0 1 N N N N N N 205.202 193.623 179.218 -5.058 0.499  -0.645 H50  A1IVC 46 
A1IVC H51  H18 H  0 1 N N N N N N 205.489 191.915 179.693 -5.075 -1.182 -0.060 H51  A1IVC 47 
A1IVC H52  H19 H  0 1 N N N N N N 204.740 197.314 180.761 1.112  1.041  -2.561 H52  A1IVC 48 
A1IVC H40  H20 H  0 1 N N N N N N 206.575 195.410 184.636 -1.764 1.639  3.920  H40  A1IVC 49 
A1IVC H41  H21 H  0 1 N N N N N N 205.991 193.054 184.298 -3.027 -0.471 3.876  H41  A1IVC 50 
A1IVC H53  H22 H  0 1 N N N N N N 202.374 196.778 180.314 2.905  -0.607 -2.197 H53  A1IVC 51 
A1IVC H37  H23 H  0 1 N N N N N N 205.815 195.652 176.975 1.029  1.873  1.621  H37  A1IVC 52 
A1IVC H38  H24 H  0 1 N N N N N N 208.444 195.360 179.794 -2.375 1.907  -1.371 H38  A1IVC 53 
# 
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 
A1IVC O6   S4  DOUB N N 1  
A1IVC C8   C9  DOUB Y N 2  
A1IVC C8   C7  SING Y N 3  
A1IVC C25  C26 SING N N 4  
A1IVC C25  C24 SING N N 5  
A1IVC C1   N2  SING N N 6  
A1IVC C9   C10 SING Y N 7  
A1IVC C26  C27 SING N N 8  
A1IVC O13  S11 DOUB N N 9  
A1IVC S4   C7  SING N N 10 
A1IVC S4   N2  SING N N 11 
A1IVC S4   O5  DOUB N N 12 
A1IVC C24  C23 SING N N 13 
A1IVC C7   C29 DOUB Y N 14 
A1IVC N2   C3  SING N N 15 
A1IVC C10  S11 SING N N 16 
A1IVC C10  C28 DOUB Y N 17 
A1IVC S11  O12 DOUB N N 18 
A1IVC S11  N14 SING N N 19 
A1IVC C27  N22 SING N N 20 
A1IVC C29  C28 SING Y N 21 
A1IVC C23  N22 SING N N 22 
A1IVC N22  C21 SING N N 23 
A1IVC N14  C15 SING N N 24 
A1IVC C21  C15 DOUB Y N 25 
A1IVC C21  C19 SING Y N 26 
A1IVC C15  C16 SING Y N 27 
A1IVC CL20 C19 SING N N 28 
A1IVC C19  C18 DOUB Y N 29 
A1IVC C16  C17 DOUB Y N 30 
A1IVC C18  C17 SING Y N 31 
A1IVC C1   H32 SING N N 32 
A1IVC C1   H31 SING N N 33 
A1IVC C1   H30 SING N N 34 
A1IVC C3   H34 SING N N 35 
A1IVC C3   H33 SING N N 36 
A1IVC C3   H35 SING N N 37 
A1IVC C8   H36 SING N N 38 
A1IVC C16  H39 SING N N 39 
A1IVC C23  H42 SING N N 40 
A1IVC C23  H43 SING N N 41 
A1IVC C24  H45 SING N N 42 
A1IVC C24  H44 SING N N 43 
A1IVC C25  H47 SING N N 44 
A1IVC C25  H46 SING N N 45 
A1IVC C26  H48 SING N N 46 
A1IVC C26  H49 SING N N 47 
A1IVC C27  H50 SING N N 48 
A1IVC C27  H51 SING N N 49 
A1IVC C28  H52 SING N N 50 
A1IVC C17  H40 SING N N 51 
A1IVC C18  H41 SING N N 52 
A1IVC C29  H53 SING N N 53 
A1IVC C9   H37 SING N N 54 
A1IVC N14  H38 SING N N 55 
# 
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 
A1IVC InChI            InChI                1.06  "InChI=1S/C19H24ClN3O4S2/c1-22(2)29(26,27)16-11-9-15(10-12-16)28(24,25)21-18-8-6-7-17(20)19(18)23-13-4-3-5-14-23/h6-12,21H,3-5,13-14H2,1-2H3" 
A1IVC InChIKey         InChI                1.06  YPPWKTIVYUTTEH-UHFFFAOYSA-N                                                                                                                   
A1IVC SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)c2N3CCCCC3"                                                                                  
A1IVC SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)c2N3CCCCC3"                                                                                  
A1IVC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc2cccc(c2N3CCCCC3)Cl"                                                                                      
A1IVC SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc2cccc(c2N3CCCCC3)Cl"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IVC 
_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-(3-chloranyl-2-piperidin-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 
A1IVC "Create component" 2024-11-28 PDBE 
A1IVC "Modify name"      2024-12-15 PDBE 
A1IVC "Initial release"  2025-06-04 RCSB 
# 
