data_OJ1
# 
_chem_comp.id                                    OJ1 
_chem_comp.name                                  "1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H24 Cl F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-06-25 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        490.956 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OJ1 
_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        6PGO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
OJ1 C01  C1  C  0 1 N N N N N N 5.728  -3.774 40.001 9.084  0.268  -0.661 C01  OJ1 1  
OJ1 C02  C2  C  0 1 N N N N N N 6.907  -4.623 40.426 7.611  0.414  -1.048 C02  OJ1 2  
OJ1 C03  C3  C  0 1 N N N N N N 8.237  -3.878 40.354 6.782  0.607  0.196  C03  OJ1 3  
OJ1 O04  O1  O  0 1 N N N N N N 8.645  -3.452 39.319 7.316  0.626  1.284  O04  OJ1 4  
OJ1 N05  N1  N  0 1 N N N N N N 9.008  -3.694 41.563 5.446  0.758  0.098  N05  OJ1 5  
OJ1 C06  C4  C  0 1 N N N N N N 10.245 -3.027 41.523 4.777  0.731  -1.211 C06  OJ1 6  
OJ1 C07  C5  C  0 1 N N N N N N 10.257 -1.942 42.570 3.618  -0.270 -1.145 C07  OJ1 7  
OJ1 N08  N2  N  0 1 N N N N N N 10.141 -2.577 43.922 2.749  0.067  -0.010 N08  OJ1 8  
OJ1 C09  C6  C  0 1 N N N N N N 8.765  -3.141 43.969 3.466  -0.056 1.265  C09  OJ1 9  
OJ1 C10  C7  C  0 1 N N N N N N 8.613  -4.165 42.848 4.618  0.947  1.299  C10  OJ1 10 
OJ1 C11  C8  C  0 1 Y N N N N N 10.661 -1.730 44.952 1.604  -0.714 -0.013 C11  OJ1 11 
OJ1 N12  N3  N  0 1 Y N N N N N 9.838  -0.974 45.661 1.692  -2.033 -0.026 N12  OJ1 12 
OJ1 N13  N4  N  0 1 Y N N N N N 10.314 -0.121 46.618 0.672  -2.808 -0.030 N13  OJ1 13 
OJ1 C14  C9  C  0 1 Y N N N N N 11.616 -0.024 46.842 -0.574 -2.367 -0.021 C14  OJ1 14 
OJ1 C15  C10 C  0 1 Y N N N N N 12.024 0.862  47.815 -1.709 -3.318 -0.025 C15  OJ1 15 
OJ1 C16  C11 C  0 1 Y N N N N N 11.854 0.554  49.160 -2.804 -3.098 -0.860 C16  OJ1 16 
OJ1 C17  C12 C  0 1 Y N N N N N 12.266 1.465  50.127 -3.858 -3.988 -0.860 C17  OJ1 17 
OJ1 C18  C13 C  0 1 Y N N N N N 12.833 2.677  49.746 -3.831 -5.096 -0.033 C18  OJ1 18 
OJ1 C19  C14 C  0 1 Y N N N N N 12.999 2.980  48.401 -2.748 -5.320 0.799  C19  OJ1 19 
OJ1 C20  C15 C  0 1 Y N N N N N 12.587 2.075  47.432 -1.685 -4.440 0.803  C20  OJ1 20 
OJ1 C21  C16 C  0 1 Y N N N N N 12.560 -0.802 46.097 -0.806 -0.968 -0.006 C21  OJ1 21 
OJ1 C22  C17 C  0 1 Y N N N N N 13.972 -0.725 46.310 -2.089 -0.419 0.004  C22  OJ1 22 
OJ1 C23  C18 C  0 1 Y N N N N N 14.857 -1.506 45.565 -2.237 0.958  0.019  C23  OJ1 23 
OJ1 C24  C19 C  0 1 Y N N N N N 14.349 -2.370 44.588 -1.110 1.798  0.022  C24  OJ1 24 
OJ1 CL25 CL1 CL 0 0 N N N N N N 15.459 -3.374 43.622 -1.325 3.520  0.040  CL25 OJ1 25 
OJ1 C26  C20 C  0 1 Y N N N N N 12.974 -2.452 44.373 0.149  1.277  0.012  C26  OJ1 26 
OJ1 C27  C21 C  0 1 Y N N N N N 12.073 -1.650 45.144 0.325  -0.112 0.004  C27  OJ1 27 
OJ1 C28  C22 C  0 1 Y N N N N N 16.224 -1.389 45.801 -3.595 1.552  0.029  C28  OJ1 28 
OJ1 C29  C23 C  0 1 Y N N N N N 16.801 -1.896 46.963 -4.234 1.821  1.243  C29  OJ1 29 
OJ1 O30  O2  O  0 1 N N N N N N 16.005 -2.557 47.906 -3.613 1.540  2.418  O30  OJ1 30 
OJ1 C31  C24 C  0 1 Y N N N N N 18.168 -1.752 47.186 -5.504 2.377  1.244  C31  OJ1 31 
OJ1 C32  C25 C  0 1 Y N N N N N 18.964 -1.094 46.257 -6.136 2.663  0.049  C32  OJ1 32 
OJ1 C33  C26 C  0 1 Y N N N N N 18.395 -0.584 45.097 -5.508 2.398  -1.155 C33  OJ1 33 
OJ1 C34  C27 C  0 1 Y N N N N N 17.030 -0.727 44.874 -4.240 1.850  -1.172 C34  OJ1 34 
OJ1 F35  F1  F  0 1 N N N N N N 16.481 -0.224 43.733 -3.629 1.593  -2.350 F35  OJ1 35 
OJ1 H1   H1  H  0 1 N N N N N N 4.804  -4.366 40.075 9.204  -0.595 -0.006 H1   OJ1 36 
OJ1 H2   H2  H  0 1 N N N N N N 5.654  -2.895 40.658 9.684  0.129  -1.560 H2   OJ1 37 
OJ1 H3   H3  H  0 1 N N N N N N 5.870  -3.444 38.961 9.413  1.168  -0.140 H3   OJ1 38 
OJ1 H4   H4  H  0 1 N N N N N N 6.746  -4.952 41.463 7.490  1.277  -1.702 H4   OJ1 39 
OJ1 H5   H5  H  0 1 N N N N N N 6.962  -5.502 39.767 7.281  -0.486 -1.568 H5   OJ1 40 
OJ1 H6   H6  H  0 1 N N N N N N 11.056 -3.743 41.725 4.391  1.723  -1.446 H6   OJ1 41 
OJ1 H7   H7  H  0 1 N N N N N N 10.390 -2.580 40.528 5.486  0.420  -1.979 H7   OJ1 42 
OJ1 H8   H8  H  0 1 N N N N N N 11.198 -1.377 42.506 3.043  -0.222 -2.070 H8   OJ1 43 
OJ1 H9   H9  H  0 1 N N N N N N 9.409  -1.261 42.407 4.014  -1.277 -1.014 H9   OJ1 44 
OJ1 H10  H10 H  0 1 N N N N N N 8.030  -2.334 43.834 2.782  0.147  2.089  H10  OJ1 45 
OJ1 H11  H11 H  0 1 N N N N N N 8.599  -3.629 44.941 3.864  -1.066 1.363  H11  OJ1 46 
OJ1 H12  H12 H  0 1 N N N N N N 7.555  -4.463 42.795 5.222  0.780  2.191  H12  OJ1 47 
OJ1 H13  H13 H  0 1 N N N N N N 9.229  -5.042 43.097 4.216  1.961  1.311  H13  OJ1 48 
OJ1 H14  H14 H  0 1 N N N N N N 11.406 -0.384 49.451 -2.827 -2.232 -1.506 H14  OJ1 49 
OJ1 H15  H15 H  0 1 N N N N N N 12.146 1.231  51.175 -4.707 -3.818 -1.507 H15  OJ1 50 
OJ1 H16  H16 H  0 1 N N N N N N 13.145 3.385  50.499 -4.659 -5.790 -0.036 H16  OJ1 51 
OJ1 H17  H17 H  0 1 N N N N N N 13.448 3.918  48.109 -2.733 -6.187 1.443  H17  OJ1 52 
OJ1 H18  H18 H  0 1 N N N N N N 12.703 2.312  46.385 -0.838 -4.618 1.449  H18  OJ1 53 
OJ1 H19  H19 H  0 1 N N N N N N 14.360 -0.051 47.060 -2.958 -1.062 0.001  H19  OJ1 54 
OJ1 H20  H20 H  0 1 N N N N N N 12.587 -3.124 43.621 1.007  1.933  0.014  H20  OJ1 55 
OJ1 H21  H21 H  0 1 N N N N N N 16.545 -2.840 48.635 -3.079 2.268  2.764  H21  OJ1 56 
OJ1 H22  H22 H  0 1 N N N N N N 18.611 -2.154 48.085 -6.000 2.586  2.180  H22  OJ1 57 
OJ1 H23  H23 H  0 1 N N N N N N 20.023 -0.979 46.436 -7.126 3.095  0.055  H23  OJ1 58 
OJ1 H24  H24 H  0 1 N N N N N N 19.012 -0.077 44.370 -6.009 2.625  -2.085 H24  OJ1 59 
# 
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 
OJ1 O04  C03 DOUB N N 1  
OJ1 C01  C02 SING N N 2  
OJ1 C03  C02 SING N N 3  
OJ1 C03  N05 SING N N 4  
OJ1 C06  N05 SING N N 5  
OJ1 C06  C07 SING N N 6  
OJ1 N05  C10 SING N N 7  
OJ1 C07  N08 SING N N 8  
OJ1 C10  C09 SING N N 9  
OJ1 CL25 C24 SING N N 10 
OJ1 F35  C34 SING N N 11 
OJ1 N08  C09 SING N N 12 
OJ1 N08  C11 SING N N 13 
OJ1 C26  C24 DOUB Y N 14 
OJ1 C26  C27 SING Y N 15 
OJ1 C24  C23 SING Y N 16 
OJ1 C34  C33 DOUB Y N 17 
OJ1 C34  C28 SING Y N 18 
OJ1 C11  C27 DOUB Y N 19 
OJ1 C11  N12 SING Y N 20 
OJ1 C33  C32 SING Y N 21 
OJ1 C27  C21 SING Y N 22 
OJ1 C23  C28 SING N N 23 
OJ1 C23  C22 DOUB Y N 24 
OJ1 N12  N13 DOUB Y N 25 
OJ1 C28  C29 DOUB Y N 26 
OJ1 C21  C22 SING Y N 27 
OJ1 C21  C14 DOUB Y N 28 
OJ1 C32  C31 DOUB Y N 29 
OJ1 N13  C14 SING Y N 30 
OJ1 C14  C15 SING N N 31 
OJ1 C29  C31 SING Y N 32 
OJ1 C29  O30 SING N N 33 
OJ1 C20  C15 DOUB Y N 34 
OJ1 C20  C19 SING Y N 35 
OJ1 C15  C16 SING Y N 36 
OJ1 C19  C18 DOUB Y N 37 
OJ1 C16  C17 DOUB Y N 38 
OJ1 C18  C17 SING Y N 39 
OJ1 C01  H1  SING N N 40 
OJ1 C01  H2  SING N N 41 
OJ1 C01  H3  SING N N 42 
OJ1 C02  H4  SING N N 43 
OJ1 C02  H5  SING N N 44 
OJ1 C06  H6  SING N N 45 
OJ1 C06  H7  SING N N 46 
OJ1 C07  H8  SING N N 47 
OJ1 C07  H9  SING N N 48 
OJ1 C09  H10 SING N N 49 
OJ1 C09  H11 SING N N 50 
OJ1 C10  H12 SING N N 51 
OJ1 C10  H13 SING N N 52 
OJ1 C16  H14 SING N N 53 
OJ1 C17  H15 SING N N 54 
OJ1 C18  H16 SING N N 55 
OJ1 C19  H17 SING N N 56 
OJ1 C20  H18 SING N N 57 
OJ1 C22  H19 SING N N 58 
OJ1 C26  H20 SING N N 59 
OJ1 O30  H21 SING N N 60 
OJ1 C31  H22 SING N N 61 
OJ1 C32  H23 SING N N 62 
OJ1 C33  H24 SING N N 63 
# 
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 
OJ1 SMILES           ACDLabs              12.01 "CCC(N1CCN(CC1)c2c5c(c(nn2)c3ccccc3)cc(c4c(cccc4F)O)c(Cl)c5)=O"                                                                                                        
OJ1 InChI            InChI                1.03  "InChI=1S/C27H24ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h3-10,15-16,34H,2,11-14H2,1H3" 
OJ1 InChIKey         InChI                1.03  FAGFXCBADWXKSH-UHFFFAOYSA-N                                                                                                                                            
OJ1 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F"                                                                                                          
OJ1 SMILES           CACTVS               3.385 "CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F"                                                                                                          
OJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)Cl"                                                                                                          
OJ1 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)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 
OJ1 "SYSTEMATIC NAME" ACDLabs              12.01 "1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one"          
OJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-[7-chloranyl-6-(2-fluoranyl-6-oxidanyl-phenyl)-4-phenyl-phthalazin-1-yl]piperazin-1-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OJ1 "Create component" 2019-06-25 RCSB 
OJ1 "Initial release"  2019-12-25 RCSB 
OJ1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            OJ1 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C01 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
