data_OJ9
# 
_chem_comp.id                                    OJ9 
_chem_comp.name                                  "2-(5-chloro-1-benzofuran-7-yl)-N-(isoquinolin-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H13 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-17 
_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                        336.772 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OJ9 
_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        7GFU 
_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 
OJ9 N1  N1  N  0 1 Y N N N N N 6.179  0.465  17.307 -3.232 -1.867 -1.744 N1  OJ9 1  
OJ9 C4  C1  C  0 1 Y N N N N N 10.333 1.436  25.383 2.756  3.269  -0.997 C4  OJ9 2  
OJ9 C5  C2  C  0 1 Y N N N N N 10.529 -0.047 23.669 2.579  1.324  0.055  C5  OJ9 3  
OJ9 C6  C3  C  0 1 Y N N N N N 10.255 -0.992 22.678 2.211  0.214  0.805  C6  OJ9 4  
OJ9 C7  C4  C  0 1 N N N N N N 8.836  -1.388 22.344 0.894  0.202  1.537  C7  OJ9 5  
OJ9 C8  C5  C  0 1 N N N N N N 8.331  -0.417 21.296 -0.197 -0.249 0.600  C8  OJ9 6  
OJ9 C10 C6  C  0 1 Y N N N N N 6.796  -0.306 18.207 -2.271 -1.543 -0.891 C10 OJ9 7  
OJ9 C13 C7  C  0 1 Y N N N N N 3.648  2.051  19.495 -6.073 0.060  -0.518 C13 OJ9 8  
OJ9 C15 C8  C  0 1 Y N N N N N 3.930  1.282  21.738 -5.359 1.296  1.410  C15 OJ9 9  
OJ9 C17 C9  C  0 1 Y N N N N N 5.509  0.554  20.047 -3.783 -0.108 0.295  C17 OJ9 10 
OJ9 O1  O1  O  0 1 N N N N N N 8.778  0.721  21.201 0.068  -0.533 -0.548 O1  OJ9 11 
OJ9 O   O2  O  0 1 Y N N N N N 9.598  0.562  24.479 1.985  2.508  -0.201 O   OJ9 12 
OJ9 C3  C10 C  0 1 Y N N N N N 11.792 1.469  24.927 3.887  2.618  -1.303 C3  OJ9 13 
OJ9 C2  C11 C  0 1 Y N N N N N 11.824 0.389  23.883 3.810  1.321  -0.622 C2  OJ9 14 
OJ9 C1  C12 C  0 1 Y N N N N N 12.874 -0.131 23.136 4.651  0.212  -0.539 C1  OJ9 15 
OJ9 C18 C13 C  0 1 Y N N N N N 11.315 -1.516 21.942 3.051  -0.876 0.878  C18 OJ9 16 
OJ9 C   C14 C  0 1 Y N N N N N 12.603 -1.087 22.184 4.268  -0.879 0.210  C   OJ9 17 
OJ9 CL  CL1 CL 0 0 N N N N N N 13.917 -1.792 21.285 5.310  -2.264 0.317  CL  OJ9 18 
OJ9 N   N2  N  0 1 N N N N N N 7.472  -0.936 20.417 -1.468 -0.338 1.040  N   OJ9 19 
OJ9 C9  C15 C  0 1 Y N N N N N 6.536  -0.325 19.571 -2.493 -0.666 0.150  C9  OJ9 20 
OJ9 C16 C16 C  0 1 Y N N N N N 5.047  0.575  21.390 -4.096 0.790  1.322  C16 OJ9 21 
OJ9 C14 C17 C  0 1 Y N N N N N 3.229  2.009  20.792 -6.343 0.932  0.493  C14 OJ9 22 
OJ9 C12 C18 C  0 1 Y N N N N N 4.794  1.326  19.086 -4.783 -0.481 -0.640 C12 OJ9 23 
OJ9 C11 C19 C  0 1 Y N N N N N 5.198  1.233  17.736 -4.449 -1.383 -1.663 C11 OJ9 24 
OJ9 H1  H1  H  0 1 N N N N N N 9.920  1.968  26.227 2.500  4.259  -1.342 H1  OJ9 25 
OJ9 H2  H2  H  0 1 N N N N N N 8.207  -1.330 23.245 0.954  -0.484 2.382  H2  OJ9 26 
OJ9 H3  H3  H  0 1 N N N N N N 8.815  -2.414 21.948 0.670  1.206  1.899  H3  OJ9 27 
OJ9 H4  H4  H  0 1 N N N N N N 7.564  -0.972 17.842 -1.289 -1.977 -1.013 H4  OJ9 28 
OJ9 H5  H5  H  0 1 N N N N N N 3.102  2.642  18.774 -6.846 -0.213 -1.222 H5  OJ9 29 
OJ9 H6  H6  H  0 1 N N N N N N 3.591  1.273  22.763 -5.601 1.989  2.202  H6  OJ9 30 
OJ9 H7  H7  H  0 1 N N N N N N 12.595 2.106  25.268 4.693  2.977  -1.927 H7  OJ9 31 
OJ9 H8  H8  H  0 1 N N N N N N 13.886 0.209  23.300 5.598  0.209  -1.060 H8  OJ9 32 
OJ9 H9  H9  H  0 1 N N N N N N 11.128 -2.259 21.181 2.760  -1.736 1.463  H9  OJ9 33 
OJ9 H10 H10 H  0 1 N N N N N N 7.501  -1.933 20.350 -1.671 -0.173 1.974  H10 OJ9 34 
OJ9 H11 H11 H  0 1 N N N N N N 5.586  0.025  22.147 -3.343 1.081  2.039  H11 OJ9 35 
OJ9 H12 H12 H  0 1 N N N N N N 2.340  2.549  21.084 -7.335 1.347  0.586  H12 OJ9 36 
OJ9 H13 H13 H  0 1 N N N N N N 4.669  1.830  17.008 -5.195 -1.680 -2.385 H13 OJ9 37 
# 
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 
OJ9 N1  C11 DOUB Y N 1  
OJ9 N1  C10 SING Y N 2  
OJ9 C11 C12 SING Y N 3  
OJ9 C10 C9  DOUB Y N 4  
OJ9 C12 C13 DOUB Y N 5  
OJ9 C12 C17 SING Y N 6  
OJ9 C13 C14 SING Y N 7  
OJ9 C9  C17 SING Y N 8  
OJ9 C9  N   SING N N 9  
OJ9 C17 C16 DOUB Y N 10 
OJ9 N   C8  SING N N 11 
OJ9 C14 C15 DOUB Y N 12 
OJ9 O1  C8  DOUB N N 13 
OJ9 CL  C   SING N N 14 
OJ9 C8  C7  SING N N 15 
OJ9 C16 C15 SING Y N 16 
OJ9 C18 C   DOUB Y N 17 
OJ9 C18 C6  SING Y N 18 
OJ9 C   C1  SING Y N 19 
OJ9 C7  C6  SING N N 20 
OJ9 C6  C5  DOUB Y N 21 
OJ9 C1  C2  DOUB Y N 22 
OJ9 C5  C2  SING Y N 23 
OJ9 C5  O   SING Y N 24 
OJ9 C2  C3  SING Y N 25 
OJ9 O   C4  SING Y N 26 
OJ9 C3  C4  DOUB Y N 27 
OJ9 C4  H1  SING N N 28 
OJ9 C7  H2  SING N N 29 
OJ9 C7  H3  SING N N 30 
OJ9 C10 H4  SING N N 31 
OJ9 C13 H5  SING N N 32 
OJ9 C15 H6  SING N N 33 
OJ9 C3  H7  SING N N 34 
OJ9 C1  H8  SING N N 35 
OJ9 C18 H9  SING N N 36 
OJ9 N   H10 SING N N 37 
OJ9 C16 H11 SING N N 38 
OJ9 C14 H12 SING N N 39 
OJ9 C11 H13 SING N N 40 
# 
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 
OJ9 SMILES           ACDLabs              12.01 "Clc1cc2ccoc2c(c1)CC(=O)Nc1cncc2ccccc21"                                                                                      
OJ9 InChI            InChI                1.06  "InChI=1S/C19H13ClN2O2/c20-15-7-12-5-6-24-19(12)14(8-15)9-18(23)22-17-11-21-10-13-3-1-2-4-16(13)17/h1-8,10-11H,9H2,(H,22,23)" 
OJ9 InChIKey         InChI                1.06  BSHOYSAYHBYYEY-UHFFFAOYSA-N                                                                                                   
OJ9 SMILES_CANONICAL CACTVS               3.385 "Clc1cc(CC(=O)Nc2cncc3ccccc23)c4occc4c1"                                                                                      
OJ9 SMILES           CACTVS               3.385 "Clc1cc(CC(=O)Nc2cncc3ccccc23)c4occc4c1"                                                                                      
OJ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc4c3occ4)Cl"                                                                                    
OJ9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc4c3occ4)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 
OJ9 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(5-chloro-1-benzofuran-7-yl)-N-(isoquinolin-4-yl)acetamide"       
OJ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(5-chloranyl-1-benzofuran-7-yl)-~{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 
OJ9 "Create component" 2023-08-17 RCSB 
OJ9 "Initial release"  2023-11-08 RCSB 
# 
