data_QF9
# 
_chem_comp.id                                    QF9 
_chem_comp.name                                  "2-(3-chloro-5-cyanophenyl)-N-(isoquinolin-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H12 Cl N3 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                        321.760 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QF9 
_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        7GIE 
_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 
QF9 N1  N1  N  0 1 Y N N N N N -16.342 4.062 25.165 3.211  1.717  -1.790 N1  QF9 1  
QF9 C4  C1  C  0 1 N N N N N N -20.207 5.065 27.687 0.192  0.243  0.666  C4  QF9 2  
QF9 C5  C2  C  0 1 Y N N N N N -18.547 4.844 25.810 2.487  0.564  0.139  C5  QF9 3  
QF9 C6  C3  C  0 1 Y N N N N N -17.626 3.853 25.474 2.266  1.439  -0.904 C6  QF9 4  
QF9 C7  C4  C  0 1 Y N N N N N -15.919 5.314 25.132 4.410  1.186  -1.742 C7  QF9 5  
QF9 C8  C5  C  0 1 Y N N N N N -16.741 6.438 25.365 4.741  0.280  -0.721 C8  QF9 6  
QF9 C10 C6  C  0 1 Y N N N N N -17.173 8.814 25.260 6.280  -1.181 0.378  C10 QF9 7  
QF9 C13 C7  C  0 1 Y N N N N N -18.104 6.204 25.708 3.757  -0.043 0.248  C13 QF9 8  
QF9 C15 C8  C  0 1 Y N N N N N -22.941 4.783 31.430 -4.204 1.072  0.297  C15 QF9 9  
QF9 C17 C9  C  0 1 Y N N N N N -22.837 3.429 31.738 -4.685 -0.078 -0.334 C17 QF9 10 
QF9 N2  N2  N  0 1 N N N N N N -23.714 6.425 33.259 -5.595 3.230  0.280  N2  QF9 11 
QF9 C16 C10 C  0 1 N N N N N N -23.376 5.713 32.438 -4.980 2.275  0.287  C16 QF9 12 
QF9 C   C11 C  0 1 Y N N N N N -22.383 2.561 30.768 -3.932 -1.235 -0.321 C   QF9 13 
QF9 CL  CL1 CL 0 0 N N N N N N -22.254 0.864 31.144 -4.527 -2.665 -1.104 CL  QF9 14 
QF9 C14 C12 C  0 1 Y N N N N N -22.585 5.244 30.164 -2.965 1.041  0.941  C14 QF9 15 
QF9 C2  C13 C  0 1 Y N N N N N -22.116 4.356 29.201 -2.225 -0.124 0.951  C2  QF9 16 
QF9 C1  C14 C  0 1 Y N N N N N -22.024 3.002 29.509 -2.702 -1.256 0.316  C1  QF9 17 
QF9 C3  C15 C  0 1 N N N N N N -21.702 4.859 27.836 -0.886 -0.157 1.641  C3  QF9 18 
QF9 O   O1  O  0 1 N N N N N N -19.537 5.629 28.555 -0.099 0.526  -0.477 O   QF9 19 
QF9 N   N3  N  0 1 N N N N N N -19.680 4.500 26.577 1.479  0.285  1.064  N   QF9 20 
QF9 C12 C16 C  0 1 Y N N N N N -18.970 7.327 25.791 4.068  -0.944 1.276  C12 QF9 21 
QF9 C11 C17 C  0 1 Y N N N N N -18.508 8.592 25.564 5.312  -1.497 1.330  C11 QF9 22 
QF9 C9  C18 C  0 1 Y N N N N N -16.300 7.770 25.161 6.012  -0.309 -0.633 C9  QF9 23 
QF9 H1  H1  H  0 1 N N N N N N -17.979 2.832 25.462 1.298  1.911  -1.000 H1  QF9 24 
QF9 H2  H2  H  0 1 N N N N N N -14.876 5.489 24.912 5.144  1.446  -2.490 H2  QF9 25 
QF9 H3  H3  H  0 1 N N N N N N -16.821 9.823 25.100 7.258  -1.634 0.445  H3  QF9 26 
QF9 H4  H4  H  0 1 N N N N N N -23.107 3.066 32.719 -5.644 -0.062 -0.830 H4  QF9 27 
QF9 H5  H5  H  0 1 N N N N N N -22.673 6.295 29.929 -2.588 1.926  1.430  H5  QF9 28 
QF9 H6  H6  H  0 1 N N N N N N -21.674 2.299 28.767 -2.118 -2.165 0.327  H6  QF9 29 
QF9 H7  H7  H  0 1 N N N N N N -22.204 5.820 27.654 -0.690 -1.165 2.006  H7  QF9 30 
QF9 H8  H8  H  0 1 N N N N N N -22.028 4.126 27.083 -0.892 0.539  2.480  H8  QF9 31 
QF9 H9  H9  H  0 1 N N N N N N -20.179 3.701 26.242 1.705  0.121  1.993  H9  QF9 32 
QF9 H10 H10 H  0 1 N N N N N N -20.011 7.178 26.038 3.326  -1.197 2.019  H10 QF9 33 
QF9 H11 H11 H  0 1 N N N N N N -19.189 9.428 25.622 5.551  -2.192 2.121  H11 QF9 34 
QF9 H12 H12 H  0 1 N N N N N N -15.263 7.960 24.925 6.773  -0.073 -1.363 H12 QF9 35 
# 
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 
QF9 C7  N1  DOUB Y N 1  
QF9 C7  C8  SING Y N 2  
QF9 C9  C10 DOUB Y N 3  
QF9 C9  C8  SING Y N 4  
QF9 N1  C6  SING Y N 5  
QF9 C10 C11 SING Y N 6  
QF9 C8  C13 DOUB Y N 7  
QF9 C6  C5  DOUB Y N 8  
QF9 C11 C12 DOUB Y N 9  
QF9 C13 C12 SING Y N 10 
QF9 C13 C5  SING Y N 11 
QF9 C5  N   SING N N 12 
QF9 N   C4  SING N N 13 
QF9 C4  C3  SING N N 14 
QF9 C4  O   DOUB N N 15 
QF9 C3  C2  SING N N 16 
QF9 C2  C1  DOUB Y N 17 
QF9 C2  C14 SING Y N 18 
QF9 C1  C   SING Y N 19 
QF9 C14 C15 DOUB Y N 20 
QF9 C   CL  SING N N 21 
QF9 C   C17 DOUB Y N 22 
QF9 C15 C17 SING Y N 23 
QF9 C15 C16 SING N N 24 
QF9 C16 N2  TRIP N N 25 
QF9 C6  H1  SING N N 26 
QF9 C7  H2  SING N N 27 
QF9 C10 H3  SING N N 28 
QF9 C17 H4  SING N N 29 
QF9 C14 H5  SING N N 30 
QF9 C1  H6  SING N N 31 
QF9 C3  H7  SING N N 32 
QF9 C3  H8  SING N N 33 
QF9 N   H9  SING N N 34 
QF9 C12 H10 SING N N 35 
QF9 C11 H11 SING N N 36 
QF9 C9  H12 SING N N 37 
# 
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 
QF9 SMILES           ACDLabs              12.01 "N#Cc1cc(cc(Cl)c1)CC(=O)Nc1cncc2ccccc21"                                                                               
QF9 InChI            InChI                1.06  "InChI=1S/C18H12ClN3O/c19-15-6-12(5-13(7-15)9-20)8-18(23)22-17-11-21-10-14-3-1-2-4-16(14)17/h1-7,10-11H,8H2,(H,22,23)" 
QF9 InChIKey         InChI                1.06  RIBHDGSWGQEONR-UHFFFAOYSA-N                                                                                            
QF9 SMILES_CANONICAL CACTVS               3.385 "Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)C#N"                                                                               
QF9 SMILES           CACTVS               3.385 "Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)C#N"                                                                               
QF9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N"                                                                             
QF9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N"                                                                             
# 
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 
QF9 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chloro-5-cyanophenyl)-N-(isoquinolin-4-yl)acetamide"        
QF9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chloranyl-5-cyano-phenyl)-~{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 
QF9 "Create component" 2023-08-18 RCSB 
QF9 "Initial release"  2023-11-08 RCSB 
# 
