data_Y53
# 
_chem_comp.id                                    Y53 
_chem_comp.name                                  "5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-21 
_chem_comp.pdbx_modified_date                    2024-03-01 
_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                        393.482 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y53 
_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        8R63 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
Y53 C3   C1  C 0 1 Y N N N N N 8.958  34.591 24.807 -7.094 1.625  0.363  C3   Y53 1  
Y53 C2   C2  C 0 1 Y N N N N N 8.154  35.303 25.723 -6.546 0.359  0.077  C2   Y53 2  
Y53 C1   C3  C 0 1 Y N N N N N 6.831  35.068 25.505 -7.584 -0.498 -0.146 C1   Y53 3  
Y53 C6   C4  C 0 1 Y N N N N N 9.751  37.796 28.853 -2.403 -0.622 -0.068 C6   Y53 4  
Y53 C10  C5  C 0 1 Y N N N N N 7.869  37.021 27.491 -4.147 1.004  0.273  C10  Y53 5  
Y53 C28  C6  C 0 1 N N N N N N 9.172  42.167 36.664 4.333  2.449  -0.432 C28  Y53 6  
Y53 C24  C7  C 0 1 N N N N N N 10.693 40.994 34.318 3.865  -0.594 0.049  C24  Y53 7  
Y53 C25  C8  C 0 1 N N N N N N 11.357 38.335 37.090 5.575  0.877  2.192  C25  Y53 8  
Y53 C16  C9  C 0 1 Y N N N N N 11.706 38.808 30.152 -0.563 -2.274 -0.412 C16  Y53 9  
Y53 C26  C10 C 0 1 N N N N N N 13.026 39.729 35.951 7.469  -0.491 1.367  C26  Y53 10 
Y53 C27  C11 C 0 1 N N N N N N 11.255 43.293 37.406 5.689  1.748  -2.384 C27  Y53 11 
Y53 C8   C12 C 0 1 Y N N N N N 10.068 36.126 27.079 -4.703 -1.283 -0.271 C8   Y53 12 
Y53 C11  C13 C 0 1 Y N N N N N 8.379  37.830 28.510 -2.802 0.687  0.227  C11  Y53 13 
Y53 C9   C14 C 0 1 Y N N N N N 8.702  36.160 26.771 -5.102 0.020  0.027  C9   Y53 14 
Y53 C12  C15 C 0 1 Y N N N N N 11.180 40.093 32.113 1.678  -1.497 -0.195 C12  Y53 15 
Y53 N21  N1  N 0 1 N N N N N N 11.171 40.802 37.309 6.269  0.955  -0.167 N21  Y53 16 
Y53 N4   N2  N 0 1 Y N N N N N 8.151  33.901 24.013 -8.396 1.523  0.317  N4   Y53 17 
Y53 N5   N3  N 0 1 Y N N N N N 6.877  34.186 24.436 -8.728 0.202  -0.006 N5   Y53 18 
Y53 C7   C16 C 0 1 Y N N N N N 10.582 36.929 28.104 -3.364 -1.602 -0.318 C7   Y53 19 
Y53 N13  N4  N 0 1 Y N N N N N 9.873  39.892 31.892 1.210  -0.287 0.070  N13  Y53 20 
Y53 N14  N5  N 0 1 Y N N N N N 9.460  39.180 30.837 -0.047 -0.034 0.115  N14  Y53 21 
Y53 C15  C17 C 0 1 Y N N N N N 10.321 38.619 29.972 -0.963 -0.966 -0.118 C15  Y53 22 
Y53 C17  C18 C 0 1 Y N N N N N 12.144 39.566 31.248 0.794  -2.544 -0.447 C17  Y53 23 
Y53 O18  O1  O 0 1 N N N N N N 11.585 40.831 33.200 3.016  -1.717 -0.220 O18  Y53 24 
Y53 C19  C19 C 0 1 N N N N N N 10.645 39.669 35.109 5.157  -1.085 0.701  C19  Y53 25 
Y53 C20  C20 C 0 1 N N N N N N 11.539 39.675 36.365 6.090  0.090  0.981  C20  Y53 26 
Y53 C22  C21 C 0 1 N N N N N N 10.709 42.079 36.633 5.143  1.284  -1.015 C22  Y53 27 
Y53 C23  C22 C 0 1 N N N N N N 11.175 42.190 35.167 4.218  0.096  -1.268 C23  Y53 28 
Y53 O29  O2  O 0 1 N N N N N N 7.510  38.658 29.160 -1.868 1.644  0.467  O29  Y53 29 
Y53 H3   H1  H 0 1 N N N N N N 10.037 34.606 24.761 -6.536 2.522  0.586  H3   Y53 30 
Y53 H1   H2  H 0 1 N N N N N N 5.972  35.464 26.027 -7.504 -1.546 -0.392 H1   Y53 31 
Y53 H10  H3  H 0 1 N N N N N N 6.816  37.062 27.256 -4.457 2.013  0.500  H10  Y53 32 
Y53 H28B H4  H 0 0 N N N N N N 8.821  42.090 37.704 4.971  3.328  -0.345 H28B Y53 33 
Y53 H28A H5  H 0 0 N N N N N N 8.851  43.130 36.240 3.494  2.673  -1.091 H28A Y53 34 
Y53 H28C H6  H 0 0 N N N N N N 8.746  41.345 36.071 3.957  2.173  0.553  H28C Y53 35 
Y53 H24  H7  H 0 1 N N N N N N 9.679  41.216 33.954 3.343  0.093  0.710  H24  Y53 36 
Y53 H25C H8  H 0 0 N N N N N N 11.987 38.317 37.992 6.275  1.678  2.430  H25C Y53 37 
Y53 H25B H9  H 0 0 N N N N N N 10.302 38.214 37.377 4.600  1.305  1.959  H25B Y53 38 
Y53 H25A H10 H 0 0 N N N N N N 11.651 37.513 36.421 5.483  0.208  3.048  H25A Y53 39 
Y53 H16  H11 H 0 1 N N N N N N 12.415 38.378 29.460 -1.290 -3.049 -0.600 H16  Y53 40 
Y53 H26B H12 H 0 0 N N N N N N 13.658 39.733 36.851 7.852  -1.094 0.543  H26B Y53 41 
Y53 H26A H13 H 0 0 N N N N N N 13.268 38.849 35.337 8.162  0.324  1.574  H26A Y53 42 
Y53 H26C H14 H 0 0 N N N N N N 13.211 40.644 35.369 7.364  -1.114 2.255  H26C Y53 43 
Y53 H27A H15 H 0 0 N N N N N N 10.934 43.234 38.456 6.323  2.624  -2.244 H27A Y53 44 
Y53 H27C H16 H 0 0 N N N N N N 12.354 43.294 37.358 6.273  0.945  -2.833 H27C Y53 45 
Y53 H27B H17 H 0 0 N N N N N N 10.868 44.219 36.956 4.857  2.003  -3.040 H27B Y53 46 
Y53 H8   H18 H 0 1 N N N N N N 10.728 35.477 26.523 -5.445 -2.043 -0.466 H8   Y53 47 
Y53 H21A H19 H 0 0 N N N N N N 10.433 40.481 37.903 6.847  1.756  0.038  H21A Y53 48 
Y53 H5   H21 H 0 1 N N N N N N 6.059  33.795 24.013 -9.626 -0.150 -0.106 H5   Y53 49 
Y53 H7   H22 H 0 1 N N N N N N 11.638 36.886 28.329 -3.057 -2.611 -0.549 H7   Y53 50 
Y53 H17  H23 H 0 1 N N N N N N 13.196 39.738 31.419 1.157  -3.538 -0.665 H17  Y53 51 
Y53 H19B H24 H 0 0 N N N N N N 9.606  39.486 35.421 4.919  -1.592 1.640  H19B Y53 52 
Y53 H19A H25 H 0 0 N N N N N N 10.978 38.855 34.448 5.654  -1.793 0.034  H19A Y53 53 
Y53 H23B H26 H 0 0 N N N N N N 12.274 42.222 35.145 4.715  -0.617 -1.929 H23B Y53 54 
Y53 H23A H27 H 0 0 N N N N N N 10.772 43.118 34.735 3.302  0.445  -1.751 H23A Y53 55 
Y53 H29  H28 H 0 1 N N N N N N 7.978  39.150 29.824 -1.615 1.723  1.397  H29  Y53 56 
# 
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 
Y53 N4  N5   SING Y N 1  
Y53 N4  C3   DOUB Y N 2  
Y53 N5  C1   SING Y N 3  
Y53 C3  C2   SING Y N 4  
Y53 C1  C2   DOUB Y N 5  
Y53 C2  C9   SING N N 6  
Y53 C9  C8   DOUB Y N 7  
Y53 C9  C10  SING Y N 8  
Y53 C8  C7   SING Y N 9  
Y53 C10 C11  DOUB Y N 10 
Y53 C7  C6   DOUB Y N 11 
Y53 C11 C6   SING Y N 12 
Y53 C11 O29  SING N N 13 
Y53 C6  C15  SING N N 14 
Y53 C15 C16  DOUB Y N 15 
Y53 C15 N14  SING Y N 16 
Y53 C16 C17  SING Y N 17 
Y53 N14 N13  DOUB Y N 18 
Y53 C17 C12  DOUB Y N 19 
Y53 N13 C12  SING Y N 20 
Y53 C12 O18  SING N N 21 
Y53 O18 C24  SING N N 22 
Y53 C24 C19  SING N N 23 
Y53 C24 C23  SING N N 24 
Y53 C19 C20  SING N N 25 
Y53 C23 C22  SING N N 26 
Y53 C26 C20  SING N N 27 
Y53 C20 C25  SING N N 28 
Y53 C20 N21  SING N N 29 
Y53 C22 C28  SING N N 30 
Y53 C22 N21  SING N N 31 
Y53 C22 C27  SING N N 32 
Y53 C3  H3   SING N N 33 
Y53 C1  H1   SING N N 34 
Y53 C10 H10  SING N N 35 
Y53 C28 H28B SING N N 36 
Y53 C28 H28A SING N N 37 
Y53 C28 H28C SING N N 38 
Y53 C24 H24  SING N N 39 
Y53 C25 H25C SING N N 40 
Y53 C25 H25B SING N N 41 
Y53 C25 H25A SING N N 42 
Y53 C16 H16  SING N N 43 
Y53 C26 H26B SING N N 44 
Y53 C26 H26A SING N N 45 
Y53 C26 H26C SING N N 46 
Y53 C27 H27A SING N N 47 
Y53 C27 H27C SING N N 48 
Y53 C27 H27B SING N N 49 
Y53 C8  H8   SING N N 50 
Y53 N21 H21A SING N N 51 
Y53 N5  H5   SING N N 52 
Y53 C7  H7   SING N N 53 
Y53 C17 H17  SING N N 54 
Y53 C19 H19B SING N N 55 
Y53 C19 H19A SING N N 56 
Y53 C23 H23B SING N N 57 
Y53 C23 H23A SING N N 58 
Y53 O29 H29  SING N N 59 
# 
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 
Y53 InChI            InChI                1.06  "InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)" 
Y53 InChIKey         InChI                1.06  STWTUEAWRAIWJG-UHFFFAOYSA-N                                                                                                                                   
Y53 SMILES_CANONICAL CACTVS               3.385 "CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4"                                                                                                        
Y53 SMILES           CACTVS               3.385 "CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4"                                                                                                        
Y53 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CC(CC(N1)(C)C)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4)C"                                                                                                        
Y53 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CC(CC(N1)(C)C)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4)C"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           Y53 
_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        "5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y53 "Create component" 2023-11-21 PDBE 
Y53 "Initial release"  2024-03-06 RCSB 
# 
