data_A1IVJ
# 
_chem_comp.id                                    A1IVJ 
_chem_comp.name                                  Domperidone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 Cl N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "6-chloranyl-3-[1-[3-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)propyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-29 
_chem_comp.pdbx_modified_date                    2025-11-27 
_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                        425.911 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVJ 
_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        9HJD 
_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 
A1IVJ C01  C1  C  0 1 N N N N N N 160.992 159.418 161.033 1.574  3.310  -0.771 C01  A1IVJ 1  
A1IVJ C02  C2  C  0 1 N N N N N N 161.443 160.879 161.096 0.703  2.787  0.373  C02  A1IVJ 2  
A1IVJ N03  N1  N  0 1 N N N N N N 162.097 161.201 162.289 -0.237 1.784  -0.144 N03  A1IVJ 3  
A1IVJ C04  C3  C  0 1 N N N N N N 163.207 160.381 162.502 0.475  0.631  -0.709 C04  A1IVJ 4  
A1IVJ C05  C4  C  0 1 N N N N N N 162.838 158.901 162.531 1.339  1.090  -1.886 C05  A1IVJ 5  
A1IVJ C06  C5  C  0 1 N N N N N N 161.405 158.701 162.251 2.339  2.142  -1.398 C06  A1IVJ 6  
A1IVJ N07  N2  N  0 1 N N N N N N 161.129 157.271 162.116 3.229  1.546  -0.398 N07  A1IVJ 7  
A1IVJ C08  C6  C  0 1 Y N N N N N 161.276 156.309 163.225 3.876  0.318  -0.512 C08  A1IVJ 8  
A1IVJ C09  C7  C  0 1 Y N N N N N 160.941 155.034 162.757 4.616  0.142  0.659  C09  A1IVJ 9  
A1IVJ C10  C8  C  0 1 Y N N N N N 160.998 153.928 163.622 5.374  -1.006 0.832  C10  A1IVJ 10 
A1IVJ C11  C9  C  0 1 Y N N N N N 161.389 154.101 164.949 5.393  -1.973 -0.155 C11  A1IVJ 11 
A1IVJ C12  C10 C  0 1 Y N N N N N 161.728 155.381 165.423 4.659  -1.798 -1.317 C12  A1IVJ 12 
A1IVJ C13  C11 C  0 1 Y N N N N N 161.669 156.479 164.564 3.901  -0.657 -1.497 C13  A1IVJ 13 
A1IVJ CL14 CL1 CL 0 0 N N N N N N 161.462 152.701 166.050 6.340  -3.411 0.060  CL14 A1IVJ 14 
A1IVJ N15  N3  N  0 1 N N N N N N 160.571 155.156 161.337 4.396  1.269  1.448  N15  A1IVJ 15 
A1IVJ C16  C12 C  0 1 N N N N N N 160.693 156.532 160.963 3.564  2.095  0.785  C16  A1IVJ 16 
A1IVJ O17  O1  O  0 1 N N N N N N 160.465 156.959 159.885 3.173  3.172  1.194  O17  A1IVJ 17 
A1IVJ C18  C13 C  0 1 N N N N N N 162.361 162.384 162.376 -1.182 1.361  0.898  C18  A1IVJ 18 
A1IVJ C19  C14 C  0 1 N N N N N N 161.369 163.060 163.333 -2.290 0.515  0.269  C19  A1IVJ 19 
A1IVJ C20  C15 C  0 1 N N N N N N 161.327 162.411 164.715 -3.274 0.073  1.354  C20  A1IVJ 20 
A1IVJ N21  N4  N  0 1 N N N N N N 161.990 163.211 165.729 -4.335 -0.737 0.752  N21  A1IVJ 21 
A1IVJ C22  C16 C  0 1 Y N N N N N 161.549 163.358 167.129 -5.535 -0.255 0.235  C22  A1IVJ 22 
A1IVJ C23  C17 C  0 1 Y N N N N N 160.451 162.830 167.831 -6.082 1.015  0.125  C23  A1IVJ 23 
A1IVJ C24  C18 C  0 1 Y N N N N N 160.269 163.144 169.182 -7.327 1.179  -0.451 C24  A1IVJ 24 
A1IVJ C25  C19 C  0 1 Y N N N N N 161.184 163.989 169.843 -8.031 0.083  -0.917 C25  A1IVJ 25 
A1IVJ C26  C20 C  0 1 Y N N N N N 162.276 164.515 169.146 -7.495 -1.186 -0.811 C26  A1IVJ 26 
A1IVJ C27  C21 C  0 1 Y N N N N N 162.460 164.200 167.786 -6.246 -1.361 -0.236 C27  A1IVJ 27 
A1IVJ N28  N5  N  0 1 N N N N N N 163.495 164.598 166.815 -5.455 -2.481 0.009  N28  A1IVJ 28 
A1IVJ C29  C22 C  0 1 N N N N N N 163.189 163.976 165.563 -4.314 -2.074 0.597  C29  A1IVJ 29 
A1IVJ O30  O2  O  0 1 N N N N N N 163.814 164.082 164.561 -3.403 -2.805 0.939  O30  A1IVJ 30 
A1IVJ H012 H1  H  0 0 N N N N N N 159.896 159.380 160.944 0.941  3.778  -1.525 H012 A1IVJ 31 
A1IVJ H011 H2  H  0 0 N N N N N N 161.448 158.935 160.156 2.282  4.043  -0.384 H011 A1IVJ 32 
A1IVJ H021 H3  H  0 0 N N N N N N 162.130 161.070 160.258 1.337  2.332  1.134  H021 A1IVJ 33 
A1IVJ H022 H4  H  0 0 N N N N N N 160.557 161.523 160.998 0.145  3.614  0.813  H022 A1IVJ 34 
A1IVJ H041 H6  H  0 0 N N N N N N 163.666 160.650 163.465 1.111  0.186  0.057  H041 A1IVJ 35 
A1IVJ H042 H7  H  0 0 N N N N N N 163.931 160.549 161.691 -0.248 -0.108 -1.056 H042 A1IVJ 36 
A1IVJ H052 H8  H  0 0 N N N N N N 163.429 158.369 161.771 1.880  0.236  -2.295 H052 A1IVJ 37 
A1IVJ H051 H9  H  0 0 N N N N N N 163.069 158.494 163.526 0.703  1.522  -2.658 H051 A1IVJ 38 
A1IVJ H061 H10 H  0 0 N N N N N N 160.826 159.092 163.100 2.928  2.503  -2.242 H061 A1IVJ 39 
A1IVJ H101 H11 H  0 0 N N N N N N 160.739 152.944 163.259 5.947  -1.145 1.737  H101 A1IVJ 40 
A1IVJ H121 H12 H  0 0 N N N N N N 162.034 155.514 166.450 4.679  -2.557 -2.085 H121 A1IVJ 41 
A1IVJ H131 H13 H  0 0 N N N N N N 161.926 157.462 164.929 3.330  -0.525 -2.404 H131 A1IVJ 42 
A1IVJ H151 H14 H  0 0 N N N N N N 160.284 154.408 160.738 4.778  1.433  2.324  H151 A1IVJ 43 
A1IVJ H181 H15 H  0 0 N N N N N N 163.384 162.504 162.763 -0.655 0.770  1.648  H181 A1IVJ 44 
A1IVJ H182 H16 H  0 0 N N N N N N 162.288 162.850 161.382 -1.620 2.240  1.370  H182 A1IVJ 45 
A1IVJ H191 H17 H  0 0 N N N N N N 161.660 164.114 163.451 -2.817 1.105  -0.481 H191 A1IVJ 46 
A1IVJ H192 H18 H  0 0 N N N N N N 160.364 163.005 162.890 -1.852 -0.365 -0.204 H192 A1IVJ 47 
A1IVJ H202 H19 H  0 0 N N N N N N 160.276 162.273 165.007 -2.747 -0.517 2.104  H202 A1IVJ 48 
A1IVJ H201 H20 H  0 0 N N N N N N 161.824 161.431 164.659 -3.712 0.953  1.827  H201 A1IVJ 49 
A1IVJ H231 H21 H  0 0 N N N N N N 159.749 162.182 167.327 -5.536 1.872  0.488  H231 A1IVJ 50 
A1IVJ H241 H22 H  0 0 N N N N N N 159.425 162.738 169.720 -7.753 2.168  -0.537 H241 A1IVJ 51 
A1IVJ H251 H23 H  0 0 N N N N N N 161.042 164.230 170.886 -9.004 0.220  -1.366 H251 A1IVJ 52 
A1IVJ H261 H24 H  0 0 N N N N N N 162.978 165.163 169.650 -8.047 -2.039 -1.176 H261 A1IVJ 53 
A1IVJ H281 H25 H  0 0 N N N N N N 164.274 165.197 166.999 -5.685 -3.398 -0.210 H281 A1IVJ 54 
# 
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 
A1IVJ C02  C01  SING N N 1  
A1IVJ N03  C02  SING N N 2  
A1IVJ C05  C04  SING N N 3  
A1IVJ C06  C05  SING N N 4  
A1IVJ N07  C06  SING N N 5  
A1IVJ C08  N07  SING N N 6  
A1IVJ C09  C08  DOUB Y N 7  
A1IVJ C11  C10  DOUB Y N 8  
A1IVJ C13  C12  DOUB Y N 9  
A1IVJ C12  C11  SING Y N 10 
A1IVJ CL14 C11  SING N N 11 
A1IVJ C10  C09  SING Y N 12 
A1IVJ N15  C09  SING N N 13 
A1IVJ C16  N15  SING N N 14 
A1IVJ O17  C16  DOUB N N 15 
A1IVJ C04  N03  SING N N 16 
A1IVJ C18  N03  SING N N 17 
A1IVJ C19  C18  SING N N 18 
A1IVJ C20  C19  SING N N 19 
A1IVJ N21  C20  SING N N 20 
A1IVJ C22  N21  SING N N 21 
A1IVJ C23  C22  DOUB Y N 22 
A1IVJ C24  C23  SING Y N 23 
A1IVJ C25  C24  DOUB Y N 24 
A1IVJ C26  C25  SING Y N 25 
A1IVJ C27  C26  DOUB Y N 26 
A1IVJ N28  C27  SING N N 27 
A1IVJ C29  N28  SING N N 28 
A1IVJ O30  C29  DOUB N N 29 
A1IVJ C01  C06  SING N N 30 
A1IVJ N07  C16  SING N N 31 
A1IVJ C08  C13  SING Y N 32 
A1IVJ N21  C29  SING N N 33 
A1IVJ C22  C27  SING Y N 34 
A1IVJ C01  H012 SING N N 35 
A1IVJ C01  H011 SING N N 36 
A1IVJ C02  H021 SING N N 37 
A1IVJ C02  H022 SING N N 38 
A1IVJ C04  H041 SING N N 39 
A1IVJ C04  H042 SING N N 40 
A1IVJ C05  H052 SING N N 41 
A1IVJ C05  H051 SING N N 42 
A1IVJ C06  H061 SING N N 43 
A1IVJ C10  H101 SING N N 44 
A1IVJ C12  H121 SING N N 45 
A1IVJ C13  H131 SING N N 46 
A1IVJ N15  H151 SING N N 47 
A1IVJ C18  H181 SING N N 48 
A1IVJ C18  H182 SING N N 49 
A1IVJ C19  H191 SING N N 50 
A1IVJ C19  H192 SING N N 51 
A1IVJ C20  H202 SING N N 52 
A1IVJ C20  H201 SING N N 53 
A1IVJ C23  H231 SING N N 54 
A1IVJ C24  H241 SING N N 55 
A1IVJ C25  H251 SING N N 56 
A1IVJ C26  H261 SING N N 57 
A1IVJ N28  H281 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 
A1IVJ InChI            InChI                1.06  "InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)" 
A1IVJ InChIKey         InChI                1.06  FGXWKSZFVQUSTL-UHFFFAOYSA-N                                                                                                                                          
A1IVJ SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1"                                                                                                                
A1IVJ SMILES           CACTVS               3.385 "Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1"                                                                                                                
A1IVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)NC(=O)N2CCCN3CCC(CC3)N4c5ccc(cc5NC4=O)Cl"                                                                                                                
A1IVJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)NC(=O)N2CCCN3CCC(CC3)N4c5ccc(cc5NC4=O)Cl"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IVJ 
_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        "6-chloranyl-3-[1-[3-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)propyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IVJ "Create component" 2024-11-29 PDBE 
A1IVJ "Initial release"  2025-07-30 RCSB 
A1IVJ "Modify name"      2025-11-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IVJ 
_pdbx_chem_comp_synonyms.name         "6-chloranyl-3-[1-[3-(2-oxidanylidene-3~{H}-benzimidazol-1-yl)propyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         IUPAC 
# 
