data_A1IX7
# 
_chem_comp.id                                    A1IX7 
_chem_comp.name                                  "1-[2,5-bis(chloranyl)phenyl]carbonyl-~{N}-[(4-methylphenyl)methyl]piperidine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-09 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        405.318 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IX7 
_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        9HY8 
_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 
A1IX7 C2   C1  C  0 1 N N N N N N -1.485 9.477  11.287 -2.612 -0.937 -1.074 C2   A1IX7 1  
A1IX7 C3   C2  C  0 1 Y N N N N N -0.181 10.141 11.540 -3.878 -0.502 -0.447 C3   A1IX7 2  
A1IX7 C4   C3  C  0 1 Y N N N N N 0.990  9.591  10.966 -4.404 0.759  -0.731 C4   A1IX7 3  
A1IX7 C5   C4  C  0 1 Y N N N N N 2.229  10.193 11.162 -5.587 1.159  -0.142 C5   A1IX7 4  
A1IX7 C7   C5  C  0 1 Y N N N N N 2.304  11.355 11.916 -6.251 0.312  0.730  C7   A1IX7 5  
A1IX7 C8   C6  C  0 1 Y N N N N N 1.163  11.913 12.493 -5.735 -0.939 1.016  C8   A1IX7 6  
A1IX7 C12  C7  C  0 1 N N N N N N -2.111 9.012  13.716 -0.282 -0.519 -1.697 C12  A1IX7 7  
A1IX7 C15  C8  C  0 1 N N N N N N -3.629 6.892  12.421 -0.338 0.959  0.848  C15  A1IX7 8  
A1IX7 C16  C9  C  0 1 N N N N N N -3.632 8.328  11.890 -1.514 1.036  -0.131 C16  A1IX7 9  
A1IX7 C17  C10 C  0 1 N N N N N N -3.580 5.566  14.553 2.122  0.699  1.023  C17  A1IX7 10 
A1IX7 C19  C11 C  0 1 N N N N N N -4.589 3.938  16.173 4.503  0.475  1.486  C19  A1IX7 11 
A1IX7 C21  C12 C  0 1 Y N N N N N -5.677 2.882  14.154 6.499  1.350  0.254  C21  A1IX7 12 
A1IX7 C23  C13 C  0 1 Y N N N N N -5.070 0.661  13.413 8.119  -0.128 -0.708 C23  A1IX7 13 
A1IX7 C24  C14 C  0 1 N N N N N N -5.255 -0.471 12.441 9.396  -0.341 -1.479 C24  A1IX7 14 
A1IX7 O1   O1  O  0 1 N N N N N N -1.756 9.407  10.100 -2.567 -1.986 -1.688 O1   A1IX7 15 
A1IX7 CL6  CL1 CL 0 0 N N N N N N 3.685  9.536  10.481 -6.242 2.727  -0.494 CL6  A1IX7 16 
A1IX7 C9   C15 C  0 1 Y N N N N N -0.077 11.329 12.299 -4.556 -1.354 0.428  C9   A1IX7 17 
A1IX7 CL10 CL2 CL 0 0 N N N N N N -1.444 12.089 13.042 -3.915 -2.928 0.782  CL10 A1IX7 18 
A1IX7 N11  N1  N  0 1 N N N N N N -2.339 8.967  12.245 -1.510 -0.169 -0.971 N11  A1IX7 19 
A1IX7 C13  C16 C  0 1 N N N N N N -2.231 7.623  14.352 0.880  -0.580 -0.701 C13  A1IX7 20 
A1IX7 C14  C17 C  0 1 N N N N N N -3.549 6.949  13.948 0.959  0.743  0.065  C14  A1IX7 21 
A1IX7 N18  N2  N  0 1 N N N N N N -4.499 5.253  15.513 3.373  0.517  0.555  N18  A1IX7 22 
A1IX7 C20  C18 C  0 1 Y N N N N N -4.768 2.789  15.207 5.781  0.262  0.715  C20  A1IX7 23 
A1IX7 C22  C19 C  0 1 Y N N N N N -5.827 1.815  13.262 7.668  1.155  -0.457 C22  A1IX7 24 
A1IX7 C25  C20 C  0 1 Y N N N N N -4.156 0.572  14.464 7.406  -1.215 -0.237 C25  A1IX7 25 
A1IX7 C26  C21 C  0 1 Y N N N N N -4.002 1.632  15.353 6.234  -1.020 0.470  C26  A1IX7 26 
A1IX7 O27  O2  O  0 1 N N N N N N -2.746 4.765  14.186 1.932  0.828  2.214  O27  A1IX7 27 
A1IX7 H1   H1  H  0 1 N N N N N N 0.921  8.694  10.369 -3.887 1.421  -1.410 H1   A1IX7 28 
A1IX7 H2   H2  H  0 1 N N N N N N 3.261  11.835 12.059 -7.175 0.630  1.188  H2   A1IX7 29 
A1IX7 H3   H3  H  0 1 N N N N N N 1.248  12.806 13.095 -6.258 -1.594 1.697  H3   A1IX7 30 
A1IX7 H4   H4  H  0 1 N N N N N N -1.102 9.406  13.908 -0.405 -1.491 -2.175 H4   A1IX7 31 
A1IX7 H5   H5  H  0 1 N N N N N N -2.858 9.678  14.172 -0.075 0.236  -2.455 H5   A1IX7 32 
A1IX7 H6   H6  H  0 1 N N N N N N -4.553 6.380  12.115 -0.272 1.889  1.412  H6   A1IX7 33 
A1IX7 H7   H7  H  0 1 N N N N N N -2.759 6.349  12.022 -0.491 0.126  1.536  H7   A1IX7 34 
A1IX7 H8   H8  H  0 1 N N N N N N -4.461 8.890  12.346 -2.450 1.091  0.426  H8   A1IX7 35 
A1IX7 H9   H9  H  0 1 N N N N N N -3.753 8.319  10.797 -1.408 1.921  -0.759 H9   A1IX7 36 
A1IX7 H10  H10 H  0 1 N N N N N N -5.448 3.952  16.861 4.561  1.417  2.031  H10  A1IX7 37 
A1IX7 H11  H11 H  0 1 N N N N N N -3.664 3.771  16.745 4.364  -0.345 2.191  H11  A1IX7 38 
A1IX7 H12  H12 H  0 1 N N N N N N -6.266 3.778  14.027 6.145  2.352  0.446  H12  A1IX7 39 
A1IX7 H13  H13 H  0 1 N N N N N N -4.563 -0.345 11.595 9.170  -0.421 -2.542 H13  A1IX7 40 
A1IX7 H14  H14 H  0 1 N N N N N N -5.047 -1.426 12.946 10.065 0.504  -1.313 H14  A1IX7 41 
A1IX7 H15  H15 H  0 1 N N N N N N -6.291 -0.471 12.071 9.877  -1.258 -1.139 H15  A1IX7 42 
A1IX7 H16  H16 H  0 1 N N N N N N -1.390 6.999  14.016 0.715  -1.398 0.001  H16  A1IX7 43 
A1IX7 H17  H17 H  0 1 N N N N N N -2.199 7.724  15.447 1.813  -0.745 -1.240 H17  A1IX7 44 
A1IX7 H18  H18 H  0 1 N N N N N N -4.392 7.540  14.335 1.099  1.563  -0.639 H18  A1IX7 45 
A1IX7 H19  H19 H  0 1 N N N N N N -5.152 5.960  15.785 3.524  0.414  -0.397 H19  A1IX7 46 
A1IX7 H20  H20 H  0 1 N N N N N N -6.536 1.889  12.451 8.229  2.004  -0.817 H20  A1IX7 47 
A1IX7 H21  H21 H  0 1 N N N N N N -3.565 -0.324 14.588 7.765  -2.217 -0.422 H21  A1IX7 48 
A1IX7 H22  H22 H  0 1 N N N N N N -3.287 1.559  16.159 5.674  -1.870 0.830  H22  A1IX7 49 
# 
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 
A1IX7 O1  C2   DOUB N N 1  
A1IX7 CL6 C5   SING N N 2  
A1IX7 C4  C5   DOUB Y N 3  
A1IX7 C4  C3   SING Y N 4  
A1IX7 C5  C7   SING Y N 5  
A1IX7 C2  C3   SING N N 6  
A1IX7 C2  N11  SING N N 7  
A1IX7 C3  C9   DOUB Y N 8  
A1IX7 C16 N11  SING N N 9  
A1IX7 C16 C15  SING N N 10 
A1IX7 C7  C8   DOUB Y N 11 
A1IX7 N11 C12  SING N N 12 
A1IX7 C9  C8   SING Y N 13 
A1IX7 C9  CL10 SING N N 14 
A1IX7 C15 C14  SING N N 15 
A1IX7 C24 C23  SING N N 16 
A1IX7 C22 C23  DOUB Y N 17 
A1IX7 C22 C21  SING Y N 18 
A1IX7 C23 C25  SING Y N 19 
A1IX7 C12 C13  SING N N 20 
A1IX7 C14 C13  SING N N 21 
A1IX7 C14 C17  SING N N 22 
A1IX7 C21 C20  DOUB Y N 23 
A1IX7 O27 C17  DOUB N N 24 
A1IX7 C25 C26  DOUB Y N 25 
A1IX7 C17 N18  SING N N 26 
A1IX7 C20 C26  SING Y N 27 
A1IX7 C20 C19  SING N N 28 
A1IX7 N18 C19  SING N N 29 
A1IX7 C4  H1   SING N N 30 
A1IX7 C7  H2   SING N N 31 
A1IX7 C8  H3   SING N N 32 
A1IX7 C12 H4   SING N N 33 
A1IX7 C12 H5   SING N N 34 
A1IX7 C15 H6   SING N N 35 
A1IX7 C15 H7   SING N N 36 
A1IX7 C16 H8   SING N N 37 
A1IX7 C16 H9   SING N N 38 
A1IX7 C19 H10  SING N N 39 
A1IX7 C19 H11  SING N N 40 
A1IX7 C21 H12  SING N N 41 
A1IX7 C24 H13  SING N N 42 
A1IX7 C24 H14  SING N N 43 
A1IX7 C24 H15  SING N N 44 
A1IX7 C13 H16  SING N N 45 
A1IX7 C13 H17  SING N N 46 
A1IX7 C14 H18  SING N N 47 
A1IX7 N18 H19  SING N N 48 
A1IX7 C22 H20  SING N N 49 
A1IX7 C25 H21  SING N N 50 
A1IX7 C26 H22  SING N N 51 
# 
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 
A1IX7 InChI            InChI                1.06  "InChI=1S/C21H22Cl2N2O2/c1-14-2-4-15(5-3-14)13-24-20(26)16-8-10-25(11-9-16)21(27)18-12-17(22)6-7-19(18)23/h2-7,12,16H,8-11,13H2,1H3,(H,24,26)" 
A1IX7 InChIKey         InChI                1.06  HWTLZRSGBYUJIG-UHFFFAOYSA-N                                                                                                                    
A1IX7 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(CNC(=O)C2CCN(CC2)C(=O)c3cc(Cl)ccc3Cl)cc1"                                                                                              
A1IX7 SMILES           CACTVS               3.385 "Cc1ccc(CNC(=O)C2CCN(CC2)C(=O)c3cc(Cl)ccc3Cl)cc1"                                                                                              
A1IX7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)CNC(=O)C2CCN(CC2)C(=O)c3cc(ccc3Cl)Cl"                                                                                              
A1IX7 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)CNC(=O)C2CCN(CC2)C(=O)c3cc(ccc3Cl)Cl"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IX7 
_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        "1-[2,5-bis(chloranyl)phenyl]carbonyl-~{N}-[(4-methylphenyl)methyl]piperidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IX7 "Create component" 2025-01-09 PDBE 
A1IX7 "Initial release"  2025-12-24 RCSB 
# 
