data_UYX
# 
_chem_comp.id                                    UYX 
_chem_comp.name                                  "3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 F N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-27 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        395.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UYX 
_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        8JT9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
UYX C10 C1  C 0 1 N N N N N N 130.254 126.158 114.113 -2.244 1.984  1.100  C10 UYX 1  
UYX C13 C2  C 0 1 N N N N N N 133.145 127.988 113.167 1.310  0.881  0.527  C13 UYX 2  
UYX C15 C3  C 0 1 N N N N N N 133.015 127.966 111.638 2.069  0.698  -0.789 C15 UYX 3  
UYX C17 C4  C 0 1 N N N N N N 133.682 126.208 110.106 3.889  -0.853 -0.349 C17 UYX 4  
UYX C20 C5  C 0 1 Y N N N N N 130.379 124.628 118.443 -5.193 -1.094 0.356  C20 UYX 5  
UYX C21 C6  C 0 1 Y N N N N N 134.592 125.424 109.435 5.314  -1.100 -0.064 C21 UYX 6  
UYX C22 C7  C 0 1 Y N N N N N 135.951 125.633 109.654 6.175  0.007  0.030  C22 UYX 7  
UYX C24 C8  C 0 1 Y N N N N N 130.384 124.085 119.725 -6.218 -2.013 0.327  C24 UYX 8  
UYX C26 C9  C 0 1 Y N N N N N 136.895 124.882 109.013 7.521  -0.191 0.296  C26 UYX 9  
UYX C28 C10 C 0 1 Y N N N N N 135.142 123.679 107.904 7.155  -2.566 0.374  C28 UYX 10 
UYX C08 C11 C 0 1 N N N N N N 130.498 125.869 115.584 -2.964 0.803  0.442  C08 UYX 11 
UYX C09 C12 C 0 1 N N N N N N 131.988 126.010 115.900 -2.177 0.361  -0.795 C09 UYX 12 
UYX C11 C13 C 0 1 N N N N N N 132.735 127.073 115.040 -0.751 -0.007 -0.381 C11 UYX 13 
UYX C12 C14 C 0 1 N N N N N N 131.149 127.244 113.580 -0.816 1.568  1.459  C12 UYX 14 
UYX C14 C15 C 0 1 N N N N N N 130.011 124.433 115.887 -4.352 1.224  0.032  C14 UYX 15 
UYX C16 C16 C 0 1 Y N N N N N 130.021 123.852 117.333 -5.441 0.238  0.003  C16 UYX 16 
UYX C18 C17 C 0 1 N N N N N N 135.410 127.341 111.153 4.342  1.450  -0.406 C18 UYX 17 
UYX C19 C18 C 0 1 Y N N N N N 129.658 122.501 117.550 -6.731 0.626  -0.377 C19 UYX 18 
UYX C23 C19 C 0 1 Y N N N N N 129.663 121.966 118.846 -7.747 -0.304 -0.402 C23 UYX 19 
UYX C25 C20 C 0 1 Y N N N N N 134.196 124.441 108.554 5.813  -2.388 0.109  C25 UYX 20 
UYX C27 C21 C 0 1 Y N N N N N 130.025 122.759 119.927 -7.493 -1.623 -0.056 C27 UYX 21 
UYX C29 C22 C 0 1 Y N N N N N 136.502 123.903 108.136 8.004  -1.474 0.466  C29 UYX 22 
UYX F01 F1  F 0 1 N N N N N N 130.030 122.238 121.184 -8.494 -2.530 -0.083 F01 UYX 23 
UYX N05 N1  N 0 1 N N N N N N 132.418 127.022 113.777 -0.105 1.155  0.242  N05 UYX 24 
UYX N06 N2  N 0 1 N N N N N N 134.077 127.139 110.948 3.480  0.425  -0.505 N06 UYX 25 
UYX N07 N3  N 0 1 N N N N N N 136.324 126.584 110.505 5.650  1.279  -0.148 N07 UYX 26 
UYX O02 O1  O 0 1 N N N N N N 129.625 123.766 115.006 -4.570 2.377  -0.275 O02 UYX 27 
UYX O03 O2  O 0 1 N N N N N N 132.557 126.044 109.932 3.103  -1.775 -0.445 O03 UYX 28 
UYX O04 O3  O 0 1 N N N N N N 135.797 128.157 111.880 3.921  2.580  -0.555 O04 UYX 29 
UYX H1  H1  H 0 1 N N N N N N 129.207 126.470 113.984 -2.216 2.824  0.407  H1  UYX 30 
UYX H2  H2  H 0 1 N N N N N N 130.436 125.238 113.538 -2.777 2.276  2.005  H2  UYX 31 
UYX H3  H3  H 0 1 N N N N N N 134.204 127.848 113.430 1.391  -0.028 1.123  H3  UYX 32 
UYX H4  H4  H 0 1 N N N N N N 132.803 128.967 113.533 1.738  1.717  1.080  H4  UYX 33 
UYX H5  H5  H 0 1 N N N N N N 133.086 129.000 111.269 1.641  -0.138 -1.342 H5  UYX 34 
UYX H6  H6  H 0 1 N N N N N N 132.030 127.551 111.379 1.988  1.608  -1.384 H6  UYX 35 
UYX H7  H7  H 0 1 N N N N N N 130.655 125.663 118.302 -4.201 -1.398 0.655  H7  UYX 36 
UYX H8  H8  H 0 1 N N N N N N 130.669 124.699 120.567 -6.029 -3.040 0.603  H8  UYX 37 
UYX H9  H9  H 0 1 N N N N N N 137.945 125.058 109.196 8.190  0.653  0.370  H9  UYX 38 
UYX H10 H10 H 0 1 N N N N N N 134.832 122.908 107.214 7.548  -3.564 0.509  H10 UYX 39 
UYX H11 H11 H 0 1 N N N N N N 129.926 126.581 116.198 -3.029 -0.024 1.148  H11 UYX 40 
UYX H12 H12 H 0 1 N N N N N N 132.468 125.034 115.733 -2.661 -0.506 -1.244 H12 UYX 41 
UYX H13 H13 H 0 1 N N N N N N 132.089 126.292 116.958 -2.148 1.176  -1.518 H13 UYX 42 
UYX H14 H14 H 0 1 N N N N N N 133.818 126.904 115.137 -0.781 -0.832 0.331  H14 UYX 43 
UYX H15 H15 H 0 1 N N N N N N 132.485 128.073 115.424 -0.183 -0.309 -1.262 H15 UYX 44 
UYX H16 H16 H 0 1 N N N N N N 130.881 128.189 114.075 -0.296 2.411  1.915  H16 UYX 45 
UYX H17 H17 H 0 1 N N N N N N 130.977 127.336 112.497 -0.846 0.736  2.162  H17 UYX 46 
UYX H18 H18 H 0 1 N N N N N N 129.376 121.879 116.713 -6.929 1.652  -0.650 H18 UYX 47 
UYX H19 H19 H 0 1 N N N N N N 129.385 120.935 119.004 -8.743 -0.006 -0.695 H19 UYX 48 
UYX H20 H20 H 0 1 N N N N N N 133.145 124.268 108.373 5.155  -3.241 0.038  H20 UYX 49 
UYX H21 H21 H 0 1 N N N N N N 137.243 123.306 107.625 9.052  -1.628 0.673  H21 UYX 50 
UYX H23 H23 H 0 1 N N N N N N 137.298 126.742 110.669 6.232  2.053  -0.086 H23 UYX 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 
UYX C28 C29 DOUB Y N 1  
UYX C28 C25 SING Y N 2  
UYX C29 C26 SING Y N 3  
UYX C25 C21 DOUB Y N 4  
UYX C26 C22 DOUB Y N 5  
UYX C21 C22 SING Y N 6  
UYX C21 C17 SING N N 7  
UYX C22 N07 SING N N 8  
UYX O03 C17 DOUB N N 9  
UYX C17 N06 SING N N 10 
UYX N07 C18 SING N N 11 
UYX N06 C18 SING N N 12 
UYX N06 C15 SING N N 13 
UYX C18 O04 DOUB N N 14 
UYX C15 C13 SING N N 15 
UYX C13 N05 SING N N 16 
UYX C12 N05 SING N N 17 
UYX C12 C10 SING N N 18 
UYX N05 C11 SING N N 19 
UYX C10 C08 SING N N 20 
UYX O02 C14 DOUB N N 21 
UYX C11 C09 SING N N 22 
UYX C08 C14 SING N N 23 
UYX C08 C09 SING N N 24 
UYX C14 C16 SING N N 25 
UYX C16 C19 DOUB Y N 26 
UYX C16 C20 SING Y N 27 
UYX C19 C23 SING Y N 28 
UYX C20 C24 DOUB Y N 29 
UYX C23 C27 DOUB Y N 30 
UYX C24 C27 SING Y N 31 
UYX C27 F01 SING N N 32 
UYX C10 H1  SING N N 33 
UYX C10 H2  SING N N 34 
UYX C13 H3  SING N N 35 
UYX C13 H4  SING N N 36 
UYX C15 H5  SING N N 37 
UYX C15 H6  SING N N 38 
UYX C20 H7  SING N N 39 
UYX C24 H8  SING N N 40 
UYX C26 H9  SING N N 41 
UYX C28 H10 SING N N 42 
UYX C08 H11 SING N N 43 
UYX C09 H12 SING N N 44 
UYX C09 H13 SING N N 45 
UYX C11 H14 SING N N 46 
UYX C11 H15 SING N N 47 
UYX C12 H16 SING N N 48 
UYX C12 H17 SING N N 49 
UYX C19 H18 SING N N 50 
UYX C23 H19 SING N N 51 
UYX C25 H20 SING N N 52 
UYX C29 H21 SING N N 53 
UYX N07 H23 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 
UYX InChI            InChI                1.06  "InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)" 
UYX InChIKey         InChI                1.06  FPCCSQOGAWCVBH-UHFFFAOYSA-N                                                                                                                 
UYX SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O"                                                                                          
UYX SMILES           CACTVS               3.385 "Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O"                                                                                          
UYX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)N(C(=O)N2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F"                                                                                    
UYX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(=O)N(C(=O)N2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           UYX 
_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        "3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UYX "Create component" 2023-06-27 PDBJ 
UYX "Initial release"  2023-11-29 RCSB 
# 
