data_QKR
# 
_chem_comp.id                                    QKR 
_chem_comp.name                                  "2-(3,4-dichlorophenyl)-2,2-difluoro-N-(isoquinolin-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H10 Cl2 F2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        367.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QKR 
_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        7GJ8 
_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.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 
QKR N1  N1  N  0 1 Y N N N N N -16.427 4.551  25.581 3.306  2.651  -0.151 N1  QKR 1  
QKR C4  C1  C  0 1 Y N N N N N -16.036 5.805  25.435 4.589  2.431  0.017  C4  QKR 2  
QKR C5  C2  C  0 1 Y N N N N N -16.881 6.926  25.588 5.075  1.115  0.096  C5  QKR 3  
QKR C6  C3  C  0 1 Y N N N N N -16.460 8.253  25.313 6.439  0.835  0.275  C6  QKR 4  
QKR C7  C4  C  0 1 Y N N N N N -17.344 9.290  25.390 6.855  -0.460 0.345  C7  QKR 5  
QKR C8  C5  C  0 1 Y N N N N N -18.665 9.067  25.749 5.948  -1.513 0.242  C8  QKR 6  
QKR C10 C6  C  0 1 Y N N N N N -18.233 6.687  25.966 4.154  0.041  -0.008 C10 QKR 7  
QKR C13 C7  C  0 1 Y N N N N N -22.461 5.341  32.013 -3.529 0.162  -1.756 C13 QKR 8  
QKR C15 C8  C  0 1 Y N N N N N -22.496 3.038  31.336 -3.880 0.001  0.610  C15 QKR 9  
QKR CL1 CL1 CL 0 0 N N N N N N -22.623 1.347  31.713 -4.878 0.272  2.004  CL1 QKR 10 
QKR C14 C9  C  0 1 Y N N N N N -22.601 4.004  32.332 -4.326 0.378  -0.646 C14 QKR 11 
QKR CL  CL2 CL 0 0 N N N N N N -22.859 3.561  33.989 -5.884 1.123  -0.826 CL  QKR 12 
QKR C12 C10 C  0 1 Y N N N N N -22.211 5.715  30.707 -2.292 -0.436 -1.612 C12 QKR 13 
QKR C16 C11 C  0 1 Y N N N N N -22.248 3.407  30.026 -2.643 -0.603 0.751  C16 QKR 14 
QKR C11 C12 C  0 1 Y N N N N N -22.093 4.754  29.708 -1.849 -0.818 -0.359 C11 QKR 15 
QKR C   C13 C  0 1 N N N N N N -21.785 5.161  28.291 -0.502 -1.476 -0.205 C   QKR 16 
QKR F   F1  F  0 1 N N N N N N -22.268 4.219  27.430 -0.533 -2.353 0.884  F   QKR 17 
QKR F1  F2  F  0 1 N N N N N N -22.450 6.312  27.988 -0.195 -2.189 -1.369 F1  QKR 18 
QKR C1  C14 C  0 1 N N N N N N -20.261 5.367  28.082 0.549  -0.421 0.029  C1  QKR 19 
QKR O   O1  O  0 1 N N N N N N -19.518 5.760  28.976 0.238  0.647  0.511  O   QKR 20 
QKR N   N2  N  0 1 N N N N N N -19.787 4.979  26.887 1.834  -0.666 -0.296 N   QKR 21 
QKR C2  C15 C  0 1 Y N N N N N -18.656 5.326  26.134 2.787  0.349  -0.187 C2  QKR 22 
QKR C9  C16 C  0 1 Y N N N N N -19.107 7.803  26.039 4.617  -1.278 0.068  C9  QKR 23 
QKR C3  C17 C  0 1 Y N N N N N -17.707 4.337  25.893 2.416  1.676  -0.253 C3  QKR 24 
QKR H1  H1  H  0 1 N N N N N N -15.002 5.984  25.182 5.273  3.263  0.094  H1  QKR 25 
QKR H2  H2  H  0 1 N N N N N N -15.432 8.444  25.041 7.153  1.641  0.355  H2  QKR 26 
QKR H3  H3  H  0 1 N N N N N N -17.012 10.294 25.169 7.905  -0.674 0.481  H3  QKR 27 
QKR H4  H4  H  0 1 N N N N N N -19.352 9.898  25.800 6.306  -2.530 0.301  H4  QKR 28 
QKR H5  H5  H  0 1 N N N N N N -22.547 6.093  32.784 -3.877 0.456  -2.735 H5  QKR 29 
QKR H6  H6  H  0 1 N N N N N N -22.106 6.761  30.460 -1.670 -0.605 -2.479 H6  QKR 30 
QKR H7  H7  H  0 1 N N N N N N -22.175 2.655  29.254 -2.298 -0.906 1.728  H7  QKR 31 
QKR H8  H8  H  0 1 N N N N N N -20.364 4.297  26.438 2.096  -1.547 -0.605 H8  QKR 32 
QKR H9  H9  H  0 1 N N N N N N -20.137 7.653  26.328 3.925  -2.104 -0.011 H9  QKR 33 
QKR H10 H10 H  0 1 N N N N N N -18.034 3.310  25.964 1.374  1.925  -0.390 H10 QKR 34 
# 
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 
QKR C6  C7  DOUB Y N 1  
QKR C6  C5  SING Y N 2  
QKR C7  C8  SING Y N 3  
QKR C4  N1  DOUB Y N 4  
QKR C4  C5  SING Y N 5  
QKR N1  C3  SING Y N 6  
QKR C5  C10 DOUB Y N 7  
QKR C8  C9  DOUB Y N 8  
QKR C3  C2  DOUB Y N 9  
QKR C10 C9  SING Y N 10 
QKR C10 C2  SING Y N 11 
QKR C2  N   SING N N 12 
QKR N   C1  SING N N 13 
QKR F   C   SING N N 14 
QKR F1  C   SING N N 15 
QKR C1  C   SING N N 16 
QKR C1  O   DOUB N N 17 
QKR C   C11 SING N N 18 
QKR C11 C16 DOUB Y N 19 
QKR C11 C12 SING Y N 20 
QKR C16 C15 SING Y N 21 
QKR C12 C13 DOUB Y N 22 
QKR C15 CL1 SING N N 23 
QKR C15 C14 DOUB Y N 24 
QKR C13 C14 SING Y N 25 
QKR C14 CL  SING N N 26 
QKR C4  H1  SING N N 27 
QKR C6  H2  SING N N 28 
QKR C7  H3  SING N N 29 
QKR C8  H4  SING N N 30 
QKR C13 H5  SING N N 31 
QKR C12 H6  SING N N 32 
QKR C16 H7  SING N N 33 
QKR N   H8  SING N N 34 
QKR C9  H9  SING N N 35 
QKR C3  H10 SING N N 36 
# 
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 
QKR SMILES           ACDLabs              12.01 "Clc1ccc(cc1Cl)C(F)(F)C(=O)Nc1cncc2ccccc21"                                                                        
QKR InChI            InChI                1.06  "InChI=1S/C17H10Cl2F2N2O/c18-13-6-5-11(7-14(13)19)17(20,21)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,24)" 
QKR InChIKey         InChI                1.06  RSRGRXAYHCGNSK-UHFFFAOYSA-N                                                                                        
QKR SMILES_CANONICAL CACTVS               3.385 "FC(F)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3"                                                                      
QKR SMILES           CACTVS               3.385 "FC(F)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3"                                                                      
QKR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)(F)F"                                                                    
QKR SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)(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 
QKR "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3,4-dichlorophenyl)-2,2-difluoro-N-(isoquinolin-4-yl)acetamide"          
QKR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3,4-dichlorophenyl)-2,2-bis(fluoranyl)-~{N}-isoquinolin-4-yl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QKR "Create component" 2023-08-18 RCSB 
QKR "Initial release"  2023-11-08 RCSB 
# 
