data_A1D9D
# 
_chem_comp.id                                    A1D9D 
_chem_comp.name                                  "1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-~{N}-piperidin-1-yl-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 Cl2 I N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-19 
_chem_comp.pdbx_modified_date                    2024-11-08 
_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                        555.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9D 
_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        8ZX5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D9D CL22 CL1 CL 0 0 N N N N N N 109.922 112.080 83.867 1.717   -5.805 -0.575 CL22 A1D9D 1  
A1D9D CL23 CL2 CL 0 0 N N N N N N 113.333 110.439 79.838 -2.059  -2.647 1.650  CL23 A1D9D 2  
A1D9D C01  C1  C  0 1 N N N N N N 114.367 113.346 75.312 -1.154  3.076  0.092  C01  A1D9D 3  
A1D9D C02  C2  C  0 1 Y N N N N N 113.260 113.052 76.254 -1.341  1.586  -0.033 C02  A1D9D 4  
A1D9D C03  C3  C  0 1 Y N N N N N 113.380 113.042 77.686 -0.364  0.632  -0.091 C03  A1D9D 5  
A1D9D N04  N1  N  0 1 Y N N N N N 112.048 112.711 78.153 -0.997  -0.574 -0.201 N04  A1D9D 6  
A1D9D N05  N2  N  0 1 Y N N N N N 111.197 112.517 77.074 -2.270  -0.402 -0.212 N05  A1D9D 7  
A1D9D C06  C4  C  0 1 Y N N N N N 111.871 112.711 75.910 -2.561  0.881  -0.108 C06  A1D9D 8  
A1D9D C07  C5  C  0 1 N N N N N N 111.211 112.584 74.490 -3.915  1.470  -0.080 C07  A1D9D 9  
A1D9D O08  O1  O  0 1 N N N N N N 111.839 112.861 73.461 -4.052  2.675  0.016  O08  A1D9D 10 
A1D9D N09  N3  N  0 1 N N N N N N 109.903 112.183 74.314 -4.999  0.673  -0.161 N09  A1D9D 11 
A1D9D N10  N4  N  0 1 N N N N N N 109.040 111.837 75.417 -6.251  1.219  -0.135 N10  A1D9D 12 
A1D9D C11  C6  C  0 1 N N N N N N 108.327 113.106 75.904 -6.990  0.899  -1.363 C11  A1D9D 13 
A1D9D C12  C7  C  0 1 N N N N N N 107.494 112.761 77.119 -8.328  1.643  -1.363 C12  A1D9D 14 
A1D9D C13  C8  C  0 1 N N N N N N 106.524 111.595 76.920 -9.139  1.225  -0.134 C13  A1D9D 15 
A1D9D C14  C9  C  0 1 N N N N N N 107.037 110.492 75.982 -8.327  1.524  1.129  C14  A1D9D 16 
A1D9D C15  C10 C  0 1 N N N N N N 107.942 110.943 74.849 -6.990  0.784  1.058  C15  A1D9D 17 
A1D9D C16  C11 C  0 1 Y N N N N N 111.579 112.554 79.563 -0.353  -1.815 -0.289 C16  A1D9D 18 
A1D9D C17  C12 C  0 1 Y N N N N N 112.038 111.555 80.439 -0.757  -2.868 0.523  C17  A1D9D 19 
A1D9D C18  C13 C  0 1 Y N N N N N 111.561 111.399 81.747 -0.120  -4.091 0.433  C18  A1D9D 20 
A1D9D C19  C14 C  0 1 Y N N N N N 110.564 112.276 82.181 0.919   -4.267 -0.465 C19  A1D9D 21 
A1D9D C20  C15 C  0 1 Y N N N N N 110.038 113.279 81.380 1.322   -3.220 -1.275 C20  A1D9D 22 
A1D9D C21  C16 C  0 1 Y N N N N N 110.546 113.400 80.071 0.685   -1.997 -1.193 C21  A1D9D 23 
A1D9D C24  C17 C  0 1 Y N N N N N 114.605 113.338 78.590 1.097   0.860  -0.045 C24  A1D9D 24 
A1D9D C25  C18 C  0 1 Y N N N N N 115.913 112.839 78.314 1.695   1.753  -0.935 C25  A1D9D 25 
A1D9D C26  C19 C  0 1 Y N N N N N 117.048 113.120 79.132 3.058   1.962  -0.887 C26  A1D9D 26 
A1D9D C27  C20 C  0 1 Y N N N N N 116.864 113.915 80.250 3.832   1.288  0.042  C27  A1D9D 27 
A1D9D C28  C21 C  0 1 Y N N N N N 115.634 114.446 80.598 3.244   0.401  0.928  C28  A1D9D 28 
A1D9D C29  C22 C  0 1 Y N N N N N 114.517 114.153 79.757 1.882   0.188  0.893  C29  A1D9D 29 
A1D9D I30  I1  I  0 1 N N N N N N 118.580 114.348 81.515 5.901   1.611  0.107  I30  A1D9D 30 
A1D9D H1   H1  H  0 1 N N N N N N 114.393 114.425 75.102 -1.089  3.519  -0.902 H1   A1D9D 31 
A1D9D H2   H2  H  0 1 N N N N N N 115.322 113.036 75.761 -2.002  3.505  0.626  H2   A1D9D 32 
A1D9D H3   H3  H  0 1 N N N N N N 114.207 112.794 74.374 -0.236  3.283  0.643  H3   A1D9D 33 
A1D9D H4   H4  H  0 1 N N N N N N 109.538 112.130 73.384 -4.890  -0.287 -0.237 H4   A1D9D 34 
A1D9D H5   H5  H  0 1 N N N N N N 109.072 113.869 76.171 -6.404  1.205  -2.229 H5   A1D9D 35 
A1D9D H6   H6  H  0 1 N N N N N N 107.675 113.493 75.107 -7.172  -0.175 -1.408 H6   A1D9D 36 
A1D9D H7   H7  H  0 1 N N N N N N 108.178 112.501 77.941 -8.146  2.717  -1.332 H7   A1D9D 37 
A1D9D H8   H8  H  0 1 N N N N N N 106.909 113.650 77.396 -8.882  1.394  -2.268 H8   A1D9D 38 
A1D9D H9   H9  H  0 1 N N N N N N 105.588 111.994 76.501 -10.074 1.785  -0.107 H9   A1D9D 39 
A1D9D H10  H10 H  0 1 N N N N N N 106.323 111.144 77.903 -9.355  0.158  -0.186 H10  A1D9D 40 
A1D9D H11  H11 H  0 1 N N N N N N 106.162 109.997 75.536 -8.146  2.597  1.200  H11  A1D9D 41 
A1D9D H12  H12 H  0 1 N N N N N N 107.597 109.767 76.591 -8.882  1.190  2.006  H12  A1D9D 42 
A1D9D H13  H13 H  0 1 N N N N N N 107.354 111.506 74.109 -7.172  -0.290 1.001  H13  A1D9D 43 
A1D9D H14  H14 H  0 1 N N N N N N 108.395 110.064 74.366 -6.404  1.006  1.949  H14  A1D9D 44 
A1D9D H15  H15 H  0 1 N N N N N N 111.950 110.629 82.396 -0.432  -4.910 1.064  H15  A1D9D 45 
A1D9D H16  H16 H  0 1 N N N N N N 109.268 113.942 81.746 2.132   -3.361 -1.974 H16  A1D9D 46 
A1D9D H17  H17 H  0 1 N N N N N N 110.138 114.164 79.426 0.998   -1.182 -1.828 H17  A1D9D 47 
A1D9D H18  H18 H  0 1 N N N N N N 116.051 112.217 77.442 1.092   2.279  -1.660 H18  A1D9D 48 
A1D9D H19  H19 H  0 1 N N N N N N 118.022 112.724 78.886 3.522   2.652  -1.576 H19  A1D9D 49 
A1D9D H20  H20 H  0 1 N N N N N N 115.522 115.062 81.478 3.853   -0.122 1.650  H20  A1D9D 50 
A1D9D H21  H21 H  0 1 N N N N N N 113.556 114.570 80.019 1.424   -0.500 1.588  H21  A1D9D 51 
# 
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 
A1D9D O08  C07  DOUB N N 1  
A1D9D N09  C07  SING N N 2  
A1D9D N09  N10  SING N N 3  
A1D9D C07  C06  SING N N 4  
A1D9D C15  N10  SING N N 5  
A1D9D C15  C14  SING N N 6  
A1D9D C01  C02  SING N N 7  
A1D9D N10  C11  SING N N 8  
A1D9D C11  C12  SING N N 9  
A1D9D C06  C02  SING Y N 10 
A1D9D C06  N05  DOUB Y N 11 
A1D9D C14  C13  SING N N 12 
A1D9D C02  C03  DOUB Y N 13 
A1D9D C13  C12  SING N N 14 
A1D9D N05  N04  SING Y N 15 
A1D9D C03  N04  SING Y N 16 
A1D9D C03  C24  SING N N 17 
A1D9D N04  C16  SING N N 18 
A1D9D C25  C24  DOUB Y N 19 
A1D9D C25  C26  SING Y N 20 
A1D9D C24  C29  SING Y N 21 
A1D9D C26  C27  DOUB Y N 22 
A1D9D C16  C21  DOUB Y N 23 
A1D9D C16  C17  SING Y N 24 
A1D9D C29  C28  DOUB Y N 25 
A1D9D CL23 C17  SING N N 26 
A1D9D C21  C20  SING Y N 27 
A1D9D C27  C28  SING Y N 28 
A1D9D C27  I30  SING N N 29 
A1D9D C17  C18  DOUB Y N 30 
A1D9D C20  C19  DOUB Y N 31 
A1D9D C18  C19  SING Y N 32 
A1D9D C19  CL22 SING N N 33 
A1D9D C01  H1   SING N N 34 
A1D9D C01  H2   SING N N 35 
A1D9D C01  H3   SING N N 36 
A1D9D N09  H4   SING N N 37 
A1D9D C11  H5   SING N N 38 
A1D9D C11  H6   SING N N 39 
A1D9D C12  H7   SING N N 40 
A1D9D C12  H8   SING N N 41 
A1D9D C13  H9   SING N N 42 
A1D9D C13  H10  SING N N 43 
A1D9D C14  H11  SING N N 44 
A1D9D C14  H12  SING N N 45 
A1D9D C15  H13  SING N N 46 
A1D9D C15  H14  SING N N 47 
A1D9D C18  H15  SING N N 48 
A1D9D C20  H16  SING N N 49 
A1D9D C21  H17  SING N N 50 
A1D9D C25  H18  SING N N 51 
A1D9D C26  H19  SING N N 52 
A1D9D C28  H20  SING N N 53 
A1D9D C29  H21  SING N N 54 
# 
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 
A1D9D InChI            InChI                1.06  "InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)" 
A1D9D InChIKey         InChI                1.06  BUZAJRPLUGXRAB-UHFFFAOYSA-N                                                                                                                                
A1D9D SMILES_CANONICAL CACTVS               3.385 "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(I)cc3)C(=O)NN4CCCCC4"                                                                                                      
A1D9D SMILES           CACTVS               3.385 "Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(I)cc3)C(=O)NN4CCCCC4"                                                                                                      
A1D9D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)I"                                                                                                      
A1D9D SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)I"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1D9D 
_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-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-~{N}-piperidin-1-yl-pyrazole-3-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 
A1D9D "Create component" 2024-06-19 PDBC 
A1D9D "Modify synonyms"  2024-06-20 PDBC 
A1D9D "Initial release"  2024-11-13 RCSB 
# 
