data_94F
# 
_chem_comp.id                                    94F 
_chem_comp.name                                  "1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 Cl F4 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-12-14 
_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                        466.859 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     94F 
_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        5YY1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
94F C31 C1  C  0 1 Y N N N N N 16.511 -4.125 24.817 5.564  -0.643 2.282  C31 94F 1  
94F C30 C2  C  0 1 Y N N N N N 15.606 -4.260 23.787 6.356  -0.932 1.186  C30 94F 2  
94F C32 C3  C  0 1 Y N N N N N 17.840 -3.910 24.531 4.242  -0.285 2.106  C32 94F 3  
94F C29 C4  C  0 1 Y N N N N N 16.037 -4.183 22.484 5.832  -0.859 -0.092 C29 94F 4  
94F C19 C5  C  0 1 Y N N N N N 21.614 -2.199 22.881 -0.013 -0.488 0.423  C19 94F 5  
94F C5  C6  C  0 1 Y N N N N N 23.964 -5.464 22.540 -1.033 3.447  -0.042 C5  94F 6  
94F C18 C7  C  0 1 Y N N N N N 22.453 -3.293 22.771 -0.379 0.855  0.263  C18 94F 7  
94F C23 C8  C  0 1 Y N N N N N 18.284 -3.829 23.223 3.708  -0.209 0.821  C23 94F 8  
94F C22 C9  C  0 1 Y N N N N N 19.692 -3.612 23.019 2.289  0.176  0.626  C22 94F 9  
94F C24 C10 C  0 1 Y N N N N N 17.372 -3.972 22.203 4.513  -0.497 -0.280 C24 94F 10 
94F C3  C11 C  0 1 Y N N N N N 21.900 -4.565 22.770 0.611  1.867  0.285  C3  94F 11 
94F C2  C12 C  0 1 Y N N N N N 20.533 -4.693 22.895 1.955  1.512  0.469  C2  94F 12 
94F C20 C13 C  0 1 Y N N N N N 20.247 -2.347 23.012 1.297  -0.817 0.601  C20 94F 13 
94F C7  C14 C  0 1 Y N N N N N 23.836 -3.189 22.644 -1.728 1.245  0.075  C7  94F 14 
94F C14 C15 C  0 1 N N N N N N 29.536 0.583  20.690 -8.994 -0.825 0.468  C14 94F 15 
94F C13 C16 C  0 1 N N N N N N 28.376 1.143  21.474 -7.531 -0.744 0.910  C13 94F 16 
94F C12 C17 C  0 1 N N N N N N 27.093 0.850  20.795 -6.636 -0.830 -0.299 C12 94F 17 
94F C9  C18 C  0 1 N N N N N N 23.979 -0.953 21.731 -3.417 0.308  -1.259 C9  94F 18 
94F C17 C19 C  0 1 N N N N N N 25.969 -2.149 22.595 -3.690 0.521  1.141  C17 94F 19 
94F C10 C20 C  0 1 N N N N N N 25.024 -0.390 20.794 -4.405 -0.862 -1.318 C10 94F 20 
94F C16 C21 C  0 1 N N N N N N 26.678 -0.809 22.586 -4.689 -0.640 1.181  C16 94F 21 
94F C25 C22 C  0 1 N N N N N N 17.826 -3.897 20.794 3.943  -0.417 -1.673 C25 94F 22 
94F N4  N1  N  0 1 Y N N N N N 22.652 -5.665 22.653 0.232  3.145  0.129  N4  94F 23 
94F N6  N2  N  0 1 Y N N N N N 24.595 -4.289 22.534 -1.993 2.536  -0.070 N6  94F 24 
94F N8  N3  N  0 1 N N N N N N 24.523 -1.948 22.642 -2.738 0.307  0.044  N8  94F 25 
94F N11 N4  N  0 1 N N N N N N 26.238 0.005  21.476 -5.297 -0.779 -0.151 N11 94F 26 
94F O15 O1  O  0 1 N N N N N N 26.847 1.362  19.713 -7.120 -0.946 -1.405 O15 94F 27 
94F F1  F1  F  0 1 N N N N N N 19.995 -5.935 22.878 2.915  2.462  0.494  F1  94F 28 
94F F26 F2  F  0 1 N N N N N N 16.791 -3.770 19.931 4.934  -0.752 -2.602 F26 94F 29 
94F F27 F3  F  0 1 N N N N N N 18.674 -2.862 20.538 2.873  -1.310 -1.790 F27 94F 30 
94F F28 F4  F  0 1 N N N N N N 18.495 -5.026 20.445 3.494  0.885  -1.919 F28 94F 31 
94F CL  CL1 CL 0 0 N N N N N N 19.224 -0.960 23.165 1.742  -2.482 0.806  CL  94F 32 
94F H1  H1  H  0 1 N N N N N N 16.179 -4.188 25.843 5.978  -0.701 3.277  H1  94F 33 
94F H2  H2  H  0 1 N N N N N N 14.561 -4.426 24.003 7.389  -1.215 1.328  H2  94F 34 
94F H3  H3  H  0 1 N N N N N N 18.547 -3.803 25.340 3.623  -0.063 2.963  H3  94F 35 
94F H4  H4  H  0 1 N N N N N N 15.328 -4.288 21.676 6.455  -1.085 -0.945 H4  94F 36 
94F H5  H5  H  0 1 N N N N N N 22.038 -1.206 22.864 -0.768 -1.260 0.411  H5  94F 37 
94F H6  H6  H  0 1 N N N N N N 24.581 -6.345 22.443 -1.303 4.485  -0.165 H6  94F 38 
94F H7  H7  H  0 1 N N N N N N 30.477 0.812  21.212 -9.216 0.000  -0.208 H7  94F 39 
94F H8  H8  H  0 1 N N N N N N 29.424 -0.507 20.598 -9.166 -1.771 -0.045 H8  94F 40 
94F H9  H9  H  0 1 N N N N N N 29.553 1.036  19.688 -9.641 -0.763 1.343  H9  94F 41 
94F H10 H10 H  0 1 N N N N N N 28.366 0.690  22.476 -7.359 0.202  1.423  H10 94F 42 
94F H11 H11 H  0 1 N N N N N N 28.495 2.233  21.566 -7.309 -1.569 1.586  H11 94F 43 
94F H12 H12 H  0 1 N N N N N N 23.555 -0.128 22.322 -2.679 0.201  -2.054 H12 94F 44 
94F H13 H13 H  0 1 N N N N N N 23.184 -1.421 21.132 -3.957 1.247  -1.387 H13 94F 45 
94F H14 H14 H  0 1 N N N N N N 26.230 -2.706 21.683 -4.226 1.457  0.980  H14 94F 46 
94F H15 H15 H  0 1 N N N N N N 26.286 -2.723 23.478 -3.151 0.570  2.087  H15 94F 47 
94F H16 H16 H  0 1 N N N N N N 24.603 0.491  20.288 -4.993 -0.799 -2.233 H16 94F 48 
94F H17 H17 H  0 1 N N N N N N 25.275 -1.157 20.047 -3.858 -1.804 -1.294 H17 94F 49 
94F H18 H18 H  0 1 N N N N N N 27.762 -0.977 22.501 -4.170 -1.561 1.444  H18 94F 50 
94F H19 H19 H  0 1 N N N N N N 26.461 -0.281 23.527 -5.464 -0.432 1.920  H19 94F 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 
94F O15 C12 DOUB N N 1  
94F F26 C25 SING N N 2  
94F F28 C25 SING N N 3  
94F F27 C25 SING N N 4  
94F C14 C13 SING N N 5  
94F C10 N11 SING N N 6  
94F C10 C9  SING N N 7  
94F C25 C24 SING N N 8  
94F C12 C13 SING N N 9  
94F C12 N11 SING N N 10 
94F N11 C16 SING N N 11 
94F C9  N8  SING N N 12 
94F C24 C29 DOUB Y N 13 
94F C24 C23 SING Y N 14 
94F C29 C30 SING Y N 15 
94F N6  C5  DOUB Y N 16 
94F N6  C7  SING Y N 17 
94F C5  N4  SING Y N 18 
94F C16 C17 SING N N 19 
94F C17 N8  SING N N 20 
94F N8  C7  SING N N 21 
94F C7  C18 DOUB Y N 22 
94F N4  C3  DOUB Y N 23 
94F C3  C18 SING Y N 24 
94F C3  C2  SING Y N 25 
94F C18 C19 SING Y N 26 
94F F1  C2  SING N N 27 
94F C19 C20 DOUB Y N 28 
94F C2  C22 DOUB Y N 29 
94F C20 C22 SING Y N 30 
94F C20 CL  SING N N 31 
94F C22 C23 SING N N 32 
94F C23 C32 DOUB Y N 33 
94F C30 C31 DOUB Y N 34 
94F C32 C31 SING Y N 35 
94F C31 H1  SING N N 36 
94F C30 H2  SING N N 37 
94F C32 H3  SING N N 38 
94F C29 H4  SING N N 39 
94F C19 H5  SING N N 40 
94F C5  H6  SING N N 41 
94F C14 H7  SING N N 42 
94F C14 H8  SING N N 43 
94F C14 H9  SING N N 44 
94F C13 H10 SING N N 45 
94F C13 H11 SING N N 46 
94F C9  H12 SING N N 47 
94F C9  H13 SING N N 48 
94F C17 H14 SING N N 49 
94F C17 H15 SING N N 50 
94F C10 H16 SING N N 51 
94F C10 H17 SING N N 52 
94F C16 H18 SING N N 53 
94F C16 H19 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 
94F InChI            InChI                1.03  "InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3" 
94F InChIKey         InChI                1.03  IIOXYCBQJCNGFW-UHFFFAOYSA-N                                                                                                                           
94F SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F"                                                                                            
94F SMILES           CACTVS               3.385 "CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F"                                                                                            
94F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl"                                                                                            
94F SMILES           "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4ccccc4C(F)(F)F)Cl"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           94F 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-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 
94F "Create component" 2017-12-14 PDBJ 
94F "Initial release"  2018-04-18 RCSB 
94F "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            94F 
_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               C14 
_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      ? 
# 
