data_PJF
# 
_chem_comp.id                                    PJF 
_chem_comp.name                                  "3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H22 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-26 
_chem_comp.pdbx_modified_date                    2023-01-06 
_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                        431.917 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PJF 
_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        7UVR 
_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 
PJF C1  C1  C  0 1 N N N 5.566  -55.410 58.386 5.501  -2.898 -1.631 C1  PJF 1  
PJF C10 C2  C  0 1 N N N 12.163 -58.029 56.473 0.182  2.587  -0.430 C10 PJF 2  
PJF C11 C3  C  0 1 N N N 12.277 -57.186 57.532 0.456  1.718  0.558  C11 PJF 3  
PJF C12 C4  C  0 1 N N N 11.398 -57.305 58.754 1.865  1.355  0.944  C12 PJF 4  
PJF C13 C5  C  0 1 N N N 13.196 -56.142 57.481 -0.615 1.117  1.269  C13 PJF 5  
PJF C14 C6  C  0 1 N N N 15.089 -54.986 56.376 -2.984 0.790  1.703  C14 PJF 6  
PJF C15 C7  C  0 1 Y N N 14.613 -53.733 55.691 -3.385 -0.491 1.019  C15 PJF 7  
PJF C16 C8  C  0 1 Y N N 13.271 -53.404 55.671 -2.776 -1.682 1.370  C16 PJF 8  
PJF C17 C9  C  0 1 Y N N 12.837 -52.246 55.058 -3.144 -2.857 0.742  C17 PJF 9  
PJF C18 C10 C  0 1 Y N N 13.760 -51.417 54.462 -4.122 -2.842 -0.236 C18 PJF 10 
PJF C19 C11 C  0 1 Y N N 15.099 -51.720 54.471 -4.731 -1.651 -0.586 C19 PJF 11 
PJF C2  C12 C  0 1 Y N N 6.589  -55.776 59.316 5.053  -2.124 -0.512 C2  PJF 12 
PJF C20 C13 C  0 1 Y N N 15.514 -52.880 55.085 -4.366 -0.477 0.045  C20 PJF 13 
PJF C21 C14 C  0 1 N N N 13.912 -56.934 55.354 -2.166 2.318  -0.055 C21 PJF 14 
PJF C22 C15 C  0 1 N N N 14.079 -57.917 53.367 -3.189 3.679  -1.569 C22 PJF 15 
PJF C23 C16 C  0 1 N N N 13.025 -58.698 54.160 -1.666 3.801  -1.759 C23 PJF 16 
PJF C24 C17 C  0 1 Y N N 7.448  -56.838 59.024 4.846  -0.750 -0.648 C24 PJF 17 
PJF C3  C18 C  0 1 Y N N 6.710  -55.090 60.505 4.815  -2.741 0.718  C3  PJF 18 
PJF C4  C19 C  0 1 Y N N 7.684  -55.460 61.408 4.383  -1.990 1.791  C4  PJF 19 
PJF C5  C20 C  0 1 Y N N 8.538  -56.510 61.122 4.186  -0.627 1.651  C5  PJF 20 
PJF C6  C21 C  0 1 Y N N 8.429  -57.208 59.933 4.414  -0.010 0.434  C6  PJF 21 
PJF C7  C22 C  0 1 N N N 9.372  -58.348 59.631 4.191  1.473  0.290  C7  PJF 22 
PJF C8  C23 C  0 1 N N N 10.549 -59.364 57.790 2.609  3.130  -0.502 C8  PJF 23 
PJF C9  C24 C  0 1 N N N 11.139 -59.122 56.423 1.271  3.253  -1.231 C9  PJF 24 
PJF N1  N1  N  0 1 N N N 4.793  -55.069 57.614 5.856  -3.511 -2.518 N1  PJF 25 
PJF N2  N2  N  0 1 N N N 10.205 -58.098 58.446 2.803  1.721  -0.122 N2  PJF 26 
PJF N3  N3  N  0 1 N N N 14.044 -56.043 56.416 -1.887 1.417  0.962  N3  PJF 27 
PJF N4  N4  N  0 1 N N N 14.629 -56.889 54.275 -3.335 2.718  -0.471 N4  PJF 28 
PJF N5  N5  N  0 1 N N N 12.984 -57.907 55.398 -1.123 2.887  -0.738 N5  PJF 29 
PJF O1  O1  O  0 1 N N N 13.230 -55.293 58.382 -0.378 0.325  2.163  O1  PJF 30 
PJF CL1 CL1 CL 0 0 N N N 13.220 -49.954 53.683 -4.578 -4.317 -1.030 CL1 PJF 31 
PJF H1  H1  H  0 1 N N N 11.962 -57.796 59.561 2.135  1.883  1.858  H1  PJF 32 
PJF H2  H2  H  0 1 N N N 11.092 -56.300 59.080 1.923  0.280  1.119  H2  PJF 33 
PJF H3  H3  H  0 1 N N N 15.964 -55.374 55.834 -3.837 1.469  1.733  H3  PJF 34 
PJF H4  H4  H  0 1 N N N 15.378 -54.736 57.407 -2.658 0.572  2.720  H4  PJF 35 
PJF H5  H5  H  0 1 N N N 12.553 -54.061 56.140 -2.013 -1.693 2.133  H5  PJF 36 
PJF H6  H6  H  0 1 N N N 11.787 -51.994 55.046 -2.667 -3.787 1.016  H6  PJF 37 
PJF H7  H7  H  0 1 N N N 15.815 -51.059 54.004 -5.494 -1.638 -1.350 H7  PJF 38 
PJF H8  H8  H  0 1 N N N 16.565 -53.128 55.093 -4.842 0.454  -0.228 H8  PJF 39 
PJF H9  H9  H  0 1 N N N 14.879 -58.594 53.034 -3.618 4.642  -1.294 H9  PJF 40 
PJF H10 H10 H  0 1 N N N 12.052 -58.702 53.648 -1.375 3.477  -2.758 H10 PJF 41 
PJF H11 H11 H  0 1 N N N 7.349  -57.371 58.090 5.024  -0.267 -1.597 H11 PJF 42 
PJF H12 H12 H  0 1 N N N 6.046  -54.268 60.728 4.968  -3.805 0.828  H12 PJF 43 
PJF H13 H13 H  0 1 N N N 7.781  -54.928 62.343 4.199  -2.466 2.743  H13 PJF 44 
PJF H14 H14 H  0 1 N N N 9.299  -56.788 61.836 3.848  -0.044 2.495  H14 PJF 45 
PJF H15 H15 H  0 1 N N N 8.779  -59.258 59.458 4.379  1.964  1.245  H15 PJF 46 
PJF H16 H16 H  0 1 N N N 10.031 -58.499 60.499 4.870  1.871  -0.464 H16 PJF 47 
PJF H17 H17 H  0 1 N N N 9.640  -59.974 57.686 3.417  3.447  -1.162 H17 PJF 48 
PJF H18 H18 H  0 1 N N N 11.283 -59.902 58.408 2.599  3.754  0.392  H18 PJF 49 
PJF H19 H19 H  0 1 N N N 10.336 -58.833 55.729 1.346  2.774  -2.208 H19 PJF 50 
PJF H20 H20 H  0 1 N N N 11.616 -60.047 56.067 1.028  4.307  -1.366 H20 PJF 51 
PJF H22 H22 H  0 1 N N N 13.615 -57.439 52.492 -3.658 3.296  -2.476 H22 PJF 52 
PJF H23 H23 H  0 1 N N N 13.344 -59.734 54.350 -1.336 4.823  -1.574 H23 PJF 53 
# 
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 
PJF C22 C23 SING N N 1  
PJF C22 N4  SING N N 2  
PJF CL1 C18 SING N N 3  
PJF C23 N5  SING N N 4  
PJF N4  C21 DOUB N N 5  
PJF C18 C19 DOUB Y N 6  
PJF C18 C17 SING Y N 7  
PJF C19 C20 SING Y N 8  
PJF C17 C16 DOUB Y N 9  
PJF C20 C15 DOUB Y N 10 
PJF C21 N5  SING N N 11 
PJF C21 N3  SING N N 12 
PJF N5  C10 SING N N 13 
PJF C16 C15 SING Y N 14 
PJF C15 C14 SING N N 15 
PJF C14 N3  SING N N 16 
PJF N3  C13 SING N N 17 
PJF C9  C10 SING N N 18 
PJF C9  C8  SING N N 19 
PJF C10 C11 DOUB N N 20 
PJF C13 C11 SING N N 21 
PJF C13 O1  DOUB N N 22 
PJF C11 C12 SING N N 23 
PJF N1  C1  TRIP N N 24 
PJF C8  N2  SING N N 25 
PJF C1  C2  SING N N 26 
PJF N2  C12 SING N N 27 
PJF N2  C7  SING N N 28 
PJF C24 C2  DOUB Y N 29 
PJF C24 C6  SING Y N 30 
PJF C2  C3  SING Y N 31 
PJF C7  C6  SING N N 32 
PJF C6  C5  DOUB Y N 33 
PJF C3  C4  DOUB Y N 34 
PJF C5  C4  SING Y N 35 
PJF C12 H1  SING N N 36 
PJF C12 H2  SING N N 37 
PJF C14 H3  SING N N 38 
PJF C14 H4  SING N N 39 
PJF C16 H5  SING N N 40 
PJF C17 H6  SING N N 41 
PJF C19 H7  SING N N 42 
PJF C20 H8  SING N N 43 
PJF C22 H9  SING N N 44 
PJF C23 H10 SING N N 45 
PJF C24 H11 SING N N 46 
PJF C3  H12 SING N N 47 
PJF C4  H13 SING N N 48 
PJF C5  H14 SING N N 49 
PJF C7  H15 SING N N 50 
PJF C7  H16 SING N N 51 
PJF C8  H17 SING N N 52 
PJF C8  H18 SING N N 53 
PJF C9  H19 SING N N 54 
PJF C9  H20 SING N N 55 
PJF C22 H22 SING N N 56 
PJF C23 H23 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 
PJF SMILES           ACDLabs              12.01 "Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#N)c3)CC=2C1=O"                                                                                          
PJF InChI            InChI                1.03  "InChI=1S/C24H22ClN5O/c25-20-6-4-17(5-7-20)15-30-23(31)21-16-28(14-19-3-1-2-18(12-19)13-26)10-8-22(21)29-11-9-27-24(29)30/h1-7,12H,8-11,14-16H2" 
PJF InChIKey         InChI                1.03  QFVFQQBTVHHWBZ-UHFFFAOYSA-N                                                                                                                      
PJF SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#N)C3)N5CCN=C25)cc1"                                                                                       
PJF SMILES           CACTVS               3.385 "Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#N)C3)N5CCN=C25)cc1"                                                                                       
PJF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C4=NCCN34)Cc5ccc(cc5)Cl"                                                                                     
PJF SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C4=NCCN34)Cc5ccc(cc5)Cl"                                                                                     
# 
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 
PJF "SYSTEMATIC NAME" ACDLabs              12.01 "3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile"          
PJF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[7-[(4-chlorophenyl)methyl]-8-oxidanylidene-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-11-yl]methyl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PJF "Create component" 2022-05-26 RCSB 
PJF "Initial release"  2023-01-11 RCSB 
# 
