data_0I1
# 
_chem_comp.id                                    0I1 
_chem_comp.name                                  "(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 F2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-09 
_chem_comp.pdbx_modified_date                    2022-07-22 
_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                        358.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0I1 
_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        7N6F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
0I1 C5  C1  C 0 1 N N N -17.514 4.571  20.372 -5.100 0.692  0.780  C5  0I1 1  
0I1 C6  C2  C 0 1 N N N -18.816 2.556  21.405 -3.203 -0.820 -0.166 C6  0I1 2  
0I1 C8  C3  C 0 1 N N N -17.671 1.621  21.092 -2.126 0.234  -0.142 C8  0I1 3  
0I1 C10 C4  C 0 1 N N N -15.393 0.822  21.919 -0.186 1.141  1.142  C10 0I1 4  
0I1 C13 C5  C 0 1 N N N -18.124 0.162  21.163 -1.193 0.040  -1.340 C13 0I1 5  
0I1 C15 C6  C 0 1 Y N N -13.601 -1.431 21.902 1.645  3.136  0.009  C15 0I1 6  
0I1 C17 C7  C 0 1 Y N N -13.185 -3.665 22.222 3.934  3.368  0.070  C17 0I1 7  
0I1 C20 C8  C 0 1 Y N N -16.797 -3.228 22.947 3.313  -0.240 0.045  C20 0I1 8  
0I1 C21 C9  C 0 1 Y N N -17.461 -2.328 23.764 4.412  -0.784 -0.619 C21 0I1 9  
0I1 C22 C10 C 0 1 Y N N -18.775 -2.637 24.217 4.615  -2.148 -0.609 C22 0I1 10 
0I1 C26 C11 C 0 1 Y N N -17.434 -4.409 22.516 2.425  -1.079 0.717  C26 0I1 11 
0I1 F1  F1  F 0 1 N N N -18.952 6.006  19.116 -6.801 0.317  -0.960 F1  0I1 12 
0I1 C2  C12 C 0 1 N N N -18.546 5.776  20.393 -6.420 0.024  0.354  C2  0I1 13 
0I1 C3  C13 C 0 1 N N N -19.517 4.946  21.225 -5.672 -1.314 0.497  C3  0I1 14 
0I1 N4  N1  N 0 1 N N N -18.581 3.829  21.135 -4.438 -0.532 0.289  N4  0I1 15 
0I1 O7  O1  O 0 1 N N N -19.845 2.190  21.975 -2.957 -1.928 -0.595 O7  0I1 16 
0I1 C9  C14 C 0 1 N N N -16.546 1.820  22.123 -1.315 0.108  1.151  C9  0I1 17 
0I1 N11 N2  N 0 1 N N N -15.892 -0.545 21.961 0.678  0.913  -0.023 N11 0I1 18 
0I1 C12 C15 C 0 1 N N N -16.945 -0.803 20.961 -0.067 1.075  -1.277 C12 0I1 19 
0I1 C14 C16 C 0 1 Y N N -14.976 -1.614 22.117 1.793  1.753  0.009  C14 0I1 20 
0I1 N16 N3  N 0 1 Y N N -12.725 -2.450 21.983 2.727  3.898  0.039  N16 0I1 21 
0I1 N18 N4  N 0 1 Y N N -14.505 -3.945 22.471 4.125  2.066  0.072  N18 0I1 22 
0I1 C19 C17 C 0 1 Y N N -15.419 -2.908 22.472 3.093  1.225  0.043  C19 0I1 23 
0I1 C23 C18 C 0 1 Y N N -19.329 -3.785 23.796 3.730  -2.978 0.061  C23 0I1 24 
0I1 F24 F2  F 0 1 N N N -20.589 -4.085 24.235 3.934  -4.314 0.068  F24 0I1 25 
0I1 C25 C19 C 0 1 Y N N -18.685 -4.697 23.025 2.637  -2.442 0.722  C25 0I1 26 
0I1 H1  H1  H 0 1 N N N -17.283 4.168  19.375 -4.854 1.585  0.205  H1  0I1 27 
0I1 H2  H2  H 0 1 N N N -16.578 4.745  20.923 -5.010 0.840  1.856  H2  0I1 28 
0I1 H3  H3  H 0 1 N N N -17.283 1.835  20.085 -2.582 1.222  -0.191 H3  0I1 29 
0I1 H4  H4  H 0 1 N N N -14.648 0.961  22.716 -0.611 2.143  1.089  H4  0I1 30 
0I1 H5  H5  H 0 1 N N N -14.923 1.006  20.942 0.402  1.044  2.055  H5  0I1 31 
0I1 H6  H6  H 0 1 N N N -18.873 -0.019 20.378 -0.767 -0.963 -1.312 H6  0I1 32 
0I1 H7  H7  H 0 1 N N N -18.574 -0.025 22.149 -1.756 0.171  -2.264 H7  0I1 33 
0I1 H8  H8  H 0 1 N N N -13.235 -0.443 21.664 0.662  3.582  -0.021 H8  0I1 34 
0I1 H9  H9  H 0 1 N N N -12.482 -4.485 22.221 4.792  4.023  0.094  H9  0I1 35 
0I1 H10 H10 H 0 1 N N N -16.987 -1.402 24.054 5.102  -0.138 -1.141 H10 0I1 36 
0I1 H11 H11 H 0 1 N N N -19.308 -1.970 24.878 5.466  -2.570 -1.123 H11 0I1 37 
0I1 H12 H12 H 0 1 N N N -16.957 -5.070 21.808 1.572  -0.663 1.234  H12 0I1 38 
0I1 H13 H13 H 0 1 N N N -18.151 6.647  20.937 -7.230 0.155  1.071  H13 0I1 39 
0I1 H14 H14 H 0 1 N N N -19.678 5.323  22.246 -5.750 -1.756 1.491  H14 0I1 40 
0I1 H15 H15 H 0 1 N N N -20.489 4.765  20.743 -5.884 -2.024 -0.302 H15 0I1 41 
0I1 H16 H16 H 0 1 N N N -16.152 2.842  22.026 -1.965 0.287  2.007  H16 0I1 42 
0I1 H17 H17 H 0 1 N N N -16.961 1.682  23.132 -0.891 -0.894 1.219  H17 0I1 43 
0I1 H18 H18 H 0 1 N N N -17.301 -1.838 21.069 0.607  0.931  -2.122 H18 0I1 44 
0I1 H19 H19 H 0 1 N N N -16.529 -0.661 19.952 -0.493 2.078  -1.319 H19 0I1 45 
0I1 H20 H20 H 0 1 N N N -19.150 -5.647 22.810 1.949  -3.093 1.243  H20 0I1 46 
# 
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 
0I1 F1  C2  SING N N 1  
0I1 C5  C2  SING N N 2  
0I1 C5  N4  SING N N 3  
0I1 C2  C3  SING N N 4  
0I1 C12 C13 SING N N 5  
0I1 C12 N11 SING N N 6  
0I1 C8  C13 SING N N 7  
0I1 C8  C6  SING N N 8  
0I1 C8  C9  SING N N 9  
0I1 N4  C3  SING N N 10 
0I1 N4  C6  SING N N 11 
0I1 C6  O7  DOUB N N 12 
0I1 C15 N16 DOUB Y N 13 
0I1 C15 C14 SING Y N 14 
0I1 C10 N11 SING N N 15 
0I1 C10 C9  SING N N 16 
0I1 N11 C14 SING N N 17 
0I1 N16 C17 SING Y N 18 
0I1 C14 C19 DOUB Y N 19 
0I1 C17 N18 DOUB Y N 20 
0I1 N18 C19 SING Y N 21 
0I1 C19 C20 SING N N 22 
0I1 C26 C20 DOUB Y N 23 
0I1 C26 C25 SING Y N 24 
0I1 C20 C21 SING Y N 25 
0I1 C25 C23 DOUB Y N 26 
0I1 C21 C22 DOUB Y N 27 
0I1 C23 C22 SING Y N 28 
0I1 C23 F24 SING N N 29 
0I1 C5  H1  SING N N 30 
0I1 C5  H2  SING N N 31 
0I1 C8  H3  SING N N 32 
0I1 C10 H4  SING N N 33 
0I1 C10 H5  SING N N 34 
0I1 C13 H6  SING N N 35 
0I1 C13 H7  SING N N 36 
0I1 C15 H8  SING N N 37 
0I1 C17 H9  SING N N 38 
0I1 C21 H10 SING N N 39 
0I1 C22 H11 SING N N 40 
0I1 C26 H12 SING N N 41 
0I1 C2  H13 SING N N 42 
0I1 C3  H14 SING N N 43 
0I1 C3  H15 SING N N 44 
0I1 C9  H16 SING N N 45 
0I1 C9  H17 SING N N 46 
0I1 C12 H18 SING N N 47 
0I1 C12 H19 SING N N 48 
0I1 C25 H20 SING N N 49 
# 
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 
0I1 SMILES           ACDLabs              12.01 "FC1CN(C1)C(=O)C1CCN(CC1)c1cncnc1c1ccc(F)cc1"                                                                                         
0I1 InChI            InChI                1.03  "InChI=1S/C19H20F2N4O/c20-15-3-1-13(2-4-15)18-17(9-22-12-23-18)24-7-5-14(6-8-24)19(26)25-10-16(21)11-25/h1-4,9,12,14,16H,5-8,10-11H2" 
0I1 InChIKey         InChI                1.03  UTHXOPCOQREWLE-UHFFFAOYSA-N                                                                                                           
0I1 SMILES_CANONICAL CACTVS               3.385 "FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4"                                                                                         
0I1 SMILES           CACTVS               3.385 "FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4"                                                                                         
0I1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F"                                                                                       
0I1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F"                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
0I1 "SYSTEMATIC NAME" ACDLabs              12.01 "(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone"     
0I1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-fluoranylazetidin-1-yl)-[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0I1 "Create component" 2021-06-09 RCSB 
0I1 "Initial release"  2022-07-27 RCSB 
# 
