data_A1D59
# 
_chem_comp.id                                    A1D59 
_chem_comp.name                                  "(~{E})-~{N}-[4-[2-(4-oxidanylpiperidin-1-yl)pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-16 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        400.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D59 
_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        8Y7L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D59 O01  O1  O 0 1 N N N N N N 6.535  28.208 47.763 3.765   -1.793 0.292  O01  A1D59 1  
A1D59 C02  C1  C 0 1 N N N N N N 5.494  28.081 47.236 3.866   -0.583 0.214  C02  A1D59 2  
A1D59 C03  C2  C 0 1 N N N N N N 5.120  26.699 46.738 5.185   0.032  0.057  C03  A1D59 3  
A1D59 C04  C3  C 0 1 N N N N N N 6.058  25.774 46.641 6.288   -0.742 -0.002 C04  A1D59 4  
A1D59 C05  C4  C 0 1 Y N N N N N 5.721  24.365 46.145 7.614   -0.123 -0.161 C05  A1D59 5  
A1D59 C06  C5  C 0 1 Y N N N N N 4.538  24.083 45.401 7.735   1.268  -0.245 C06  A1D59 6  
A1D59 C07  C6  C 0 1 Y N N N N N 4.243  22.796 44.925 8.981   1.840  -0.393 C07  A1D59 7  
A1D59 C08  C7  C 0 1 Y N N N N N 5.168  21.803 45.243 10.109  1.041  -0.459 C08  A1D59 8  
A1D59 C09  C8  C 0 1 Y N N N N N 6.305  22.066 45.993 9.998   -0.336 -0.377 C09  A1D59 9  
A1D59 C10  C9  C 0 1 Y N N N N N 6.573  23.336 46.440 8.759   -0.922 -0.223 C10  A1D59 10 
A1D59 N11  N1  N 0 1 N N N N N N 4.622  29.237 47.081 2.764   0.191  0.268  N11  A1D59 11 
A1D59 C12  C10 C 0 1 Y N N N N N 3.314  29.089 46.463 1.502   -0.397 0.305  C12  A1D59 12 
A1D59 N13  N2  N 0 1 Y N N N N N 3.044  29.701 45.327 1.395   -1.714 0.396  N13  A1D59 13 
A1D59 C14  C11 C 0 1 Y N N N N N 1.850  29.557 44.788 0.222   -2.318 0.435  C14  A1D59 14 
A1D59 C15  C12 C 0 1 Y N N N N N 0.857  28.757 45.360 -0.950  -1.594 0.382  C15  A1D59 15 
A1D59 C16  C13 C 0 1 Y N N N N N 1.105  28.090 46.559 -0.888  -0.200 0.286  C16  A1D59 16 
A1D59 C17  C14 C 0 1 Y N N N N N 0.032  27.225 47.240 -2.127  0.616  0.226  C17  A1D59 17 
A1D59 C18  C15 C 0 1 Y N N N N N -1.152 26.895 46.572 -3.383  0.012  0.271  C18  A1D59 18 
A1D59 C19  C16 C 0 1 Y N N N N N -2.088 26.115 47.262 -4.516  0.814  0.213  C19  A1D59 19 
A1D59 N20  N3  N 0 1 N N N N N N -3.367 25.724 46.656 -5.776  0.228  0.257  N20  A1D59 20 
A1D59 C21  C17 C 0 1 N N N N N N -3.792 26.279 45.281 -5.928  -0.774 -0.807 C21  A1D59 21 
A1D59 C22  C18 C 0 1 N N N N N N -5.308 26.249 45.024 -7.265  -1.499 -0.640 C22  A1D59 22 
A1D59 C23  C19 C 0 1 N N N N N N -6.000 25.097 45.598 -8.405  -0.479 -0.707 C23  A1D59 23 
A1D59 O24  O2  O 0 1 N N N N N N -5.609 23.897 44.956 -9.653  -1.142 -0.496 O24  A1D59 24 
A1D59 C25  C20 C 0 1 N N N N N N -5.799 24.963 47.037 -8.197  0.580  0.380  C25  A1D59 25 
A1D59 C26  C21 C 0 1 N N N N N N -4.611 25.761 47.573 -6.833  1.245  0.183  C26  A1D59 26 
A1D59 N27  N4  N 0 1 Y N N N N N -1.856 25.712 48.521 -4.410  2.130  0.117  N27  A1D59 27 
A1D59 C28  C22 C 0 1 Y N N N N N -0.754 26.009 49.188 -3.236  2.733  0.073  C28  A1D59 28 
A1D59 C29  C23 C 0 1 Y N N N N N 0.219  26.778 48.563 -2.064  2.010  0.130  C29  A1D59 29 
A1D59 C30  C24 C 0 1 Y N N N N N 2.375  28.282 47.124 0.369   0.404  0.253  C30  A1D59 30 
A1D59 H031 H1  H 0 0 N N N N N N 4.099  26.473 46.466 5.275   1.107  -0.013 H031 A1D59 31 
A1D59 H041 H2  H 0 0 N N N N N N 7.075  26.014 46.915 6.198   -1.816 0.067  H041 A1D59 32 
A1D59 H061 H3  H 0 0 N N N N N N 3.846  24.886 45.197 6.855   1.892  -0.195 H061 A1D59 33 
A1D59 H071 H4  H 0 0 N N N N N N 3.354  22.588 44.348 9.076   2.914  -0.458 H071 A1D59 34 
A1D59 H081 H5  H 0 0 N N N N N N 4.994  20.796 44.894 11.083  1.495  -0.576 H081 A1D59 35 
A1D59 H091 H6  H 0 0 N N N N N N 6.987  21.262 46.228 10.883  -0.952 -0.430 H091 A1D59 36 
A1D59 H101 H7  H 0 0 N N N N N N 7.460  23.524 47.027 8.674   -1.997 -0.154 H101 A1D59 37 
A1D59 H111 H8  H 0 0 N N N N N N 4.924  30.135 47.401 2.850   1.157  0.280  H111 A1D59 38 
A1D59 H141 H9  H 0 0 N N N N N N 1.630  30.078 43.868 0.180   -3.394 0.508  H141 A1D59 39 
A1D59 H151 H10 H 0 0 N N N N N N -0.102 28.656 44.874 -1.905  -2.098 0.414  H151 A1D59 40 
A1D59 H181 H11 H 0 0 N N N N N N -1.337 27.229 45.562 -3.473  -1.061 0.349  H181 A1D59 41 
A1D59 H211 H12 H 0 0 N N N N N N -3.452 27.323 45.211 -5.902  -0.279 -1.778 H211 A1D59 42 
A1D59 H212 H13 H 0 0 N N N N N N -3.299 25.680 44.501 -5.114  -1.495 -0.745 H212 A1D59 43 
A1D59 H221 H14 H 0 0 N N N N N N -5.747 27.162 45.453 -7.385  -2.231 -1.438 H221 A1D59 44 
A1D59 H222 H15 H 0 0 N N N N N N -5.471 26.240 43.936 -7.286  -2.006 0.325  H222 A1D59 45 
A1D59 H231 H16 H 0 0 N N N N N N -7.077 25.240 45.427 -8.408  0.000  -1.686 H231 A1D59 46 
A1D59 H241 H17 H 0 0 N N N N N N -6.071 23.164 45.345 -10.421 -0.555 -0.526 H241 A1D59 47 
A1D59 H251 H18 H 0 0 N N N N N N -6.709 25.311 47.548 -8.982  1.333  0.309  H251 A1D59 48 
A1D59 H252 H19 H 0 0 N N N N N N -5.634 23.900 47.266 -8.234  0.106  1.361  H252 A1D59 49 
A1D59 H262 H20 H 0 0 N N N N N N -4.923 26.809 47.691 -6.676  1.989  0.964  H262 A1D59 50 
A1D59 H261 H21 H 0 0 N N N N N N -4.331 25.349 48.554 -6.803  1.730  -0.793 H261 A1D59 51 
A1D59 H281 H22 H 0 0 N N N N N N -0.613 25.660 50.200 -3.194  3.810  -0.005 H281 A1D59 52 
A1D59 H291 H23 H 0 0 N N N N N N 1.124  27.035 49.094 -1.109  2.514  0.098  H291 A1D59 53 
A1D59 H301 H24 H 0 0 N N N N N N 2.629  27.811 48.062 0.459   1.478  0.184  H301 A1D59 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 
A1D59 C02 O01  DOUB N N 1  
A1D59 C04 C03  DOUB N E 2  
A1D59 C05 C04  SING N N 3  
A1D59 C06 C05  DOUB Y N 4  
A1D59 C07 C06  SING Y N 5  
A1D59 C08 C07  DOUB Y N 6  
A1D59 C09 C08  SING Y N 7  
A1D59 C10 C09  DOUB Y N 8  
A1D59 C03 C02  SING N N 9  
A1D59 N11 C02  SING N N 10 
A1D59 C12 N11  SING N N 11 
A1D59 N13 C12  DOUB Y N 12 
A1D59 C14 N13  SING Y N 13 
A1D59 C15 C14  DOUB Y N 14 
A1D59 C16 C15  SING Y N 15 
A1D59 C18 C17  DOUB Y N 16 
A1D59 C19 C18  SING Y N 17 
A1D59 C21 N20  SING N N 18 
A1D59 C22 C21  SING N N 19 
A1D59 C23 C22  SING N N 20 
A1D59 O24 C23  SING N N 21 
A1D59 C25 C23  SING N N 22 
A1D59 C26 C25  SING N N 23 
A1D59 N20 C19  SING N N 24 
A1D59 N27 C19  DOUB Y N 25 
A1D59 C28 N27  SING Y N 26 
A1D59 C29 C28  DOUB Y N 27 
A1D59 C17 C16  SING N N 28 
A1D59 C30 C16  DOUB Y N 29 
A1D59 C05 C10  SING Y N 30 
A1D59 C12 C30  SING Y N 31 
A1D59 C17 C29  SING Y N 32 
A1D59 N20 C26  SING N N 33 
A1D59 C03 H031 SING N N 34 
A1D59 C04 H041 SING N N 35 
A1D59 C06 H061 SING N N 36 
A1D59 C07 H071 SING N N 37 
A1D59 C08 H081 SING N N 38 
A1D59 C09 H091 SING N N 39 
A1D59 C10 H101 SING N N 40 
A1D59 N11 H111 SING N N 41 
A1D59 C14 H141 SING N N 42 
A1D59 C15 H151 SING N N 43 
A1D59 C18 H181 SING N N 44 
A1D59 C21 H211 SING N N 45 
A1D59 C21 H212 SING N N 46 
A1D59 C22 H221 SING N N 47 
A1D59 C22 H222 SING N N 48 
A1D59 C23 H231 SING N N 49 
A1D59 O24 H241 SING N N 50 
A1D59 C25 H251 SING N N 51 
A1D59 C25 H252 SING N N 52 
A1D59 C26 H262 SING N N 53 
A1D59 C26 H261 SING N N 54 
A1D59 C28 H281 SING N N 55 
A1D59 C29 H291 SING N N 56 
A1D59 C30 H301 SING N N 57 
# 
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 
A1D59 InChI            InChI                1.06  "InChI=1S/C24H24N4O2/c29-21-10-14-28(15-11-21)23-17-20(9-13-26-23)19-8-12-25-22(16-19)27-24(30)7-6-18-4-2-1-3-5-18/h1-9,12-13,16-17,21,29H,10-11,14-15H2,(H,25,27,30)" 
A1D59 InChIKey         InChI                1.06  LLCXZJGKTNDVLE-UHFFFAOYSA-N                                                                                                                                            
A1D59 SMILES_CANONICAL CACTVS               3.385 "OC1CCN(CC1)c2cc(ccn2)c3ccnc(NC(=O)/C=C/c4ccccc4)c3"                                                                                                                   
A1D59 SMILES           CACTVS               3.385 "OC1CCN(CC1)c2cc(ccn2)c3ccnc(NC(=O)C=Cc4ccccc4)c3"                                                                                                                     
A1D59 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)/C=C/C(=O)Nc2cc(ccn2)c3ccnc(c3)N4CCC(CC4)O"                                                                                                                 
A1D59 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C=CC(=O)Nc2cc(ccn2)c3ccnc(c3)N4CCC(CC4)O"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1D59 
_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        "(~{E})-~{N}-[4-[2-(4-oxidanylpiperidin-1-yl)pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D59 "Create component" 2024-02-16 PDBC 
A1D59 "Initial release"  2024-07-24 RCSB 
# 
