data_OZX
# 
_chem_comp.id                                    OZX 
_chem_comp.name                                  "2-(6-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 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                        297.739 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OZX 
_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        7GGM 
_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 
OZX N1  N1  N  0 1 Y N N N N N 6.536  0.503  17.399 -2.540 -2.437 -0.274 N1  OZX 1  
OZX C4  C1  C  0 1 Y N N N N N 10.585 -0.737 22.901 2.615  1.255  0.215  C4  OZX 2  
OZX C5  C2  C  0 1 N N N N N N 9.199  -1.170 22.495 1.275  1.606  0.807  C5  OZX 3  
OZX C6  C3  C  0 1 N N N N N N 8.731  -0.334 21.321 0.261  0.565  0.407  C6  OZX 4  
OZX C7  C4  C  0 1 Y N N N N N 6.879  -0.151 19.705 -1.975 -0.240 0.378  C7  OZX 5  
OZX C8  C5  C  0 1 Y N N N N N 7.208  -0.152 18.352 -1.642 -1.558 0.148  C8  OZX 6  
OZX C10 C6  C  0 1 Y N N N N N 5.004  1.294  19.100 -4.239 -0.806 -0.300 C10 OZX 7  
OZX C13 C7  C  0 1 Y N N N N N 4.197  1.460  21.766 -5.034 1.816  0.127  C13 OZX 8  
OZX C15 C8  C  0 1 Y N N N N N 5.739  0.608  20.106 -3.309 0.166  0.152  C15 OZX 9  
OZX O   O1  O  0 1 N N N N N N 9.304  0.703  20.995 0.595  -0.370 -0.290 O   OZX 10 
OZX C3  C9  C  0 1 Y N N N N N 10.805 0.233  23.872 3.279  2.180  -0.568 C3  OZX 11 
OZX C2  C10 C  0 1 Y N N N N N 12.102 0.668  24.095 4.513  1.848  -1.108 C2  OZX 12 
OZX C1  C11 C  0 1 Y N N N N N 13.150 0.113  23.375 5.035  0.593  -0.839 C1  OZX 13 
OZX N2  N2  N  0 1 Y N N N N N 11.585 -1.292 22.197 3.144  0.071  0.456  N2  OZX 14 
OZX C   C12 C  0 1 Y N N N N N 12.815 -0.872 22.460 4.313  -0.282 -0.046 C   OZX 15 
OZX CL  CL1 CL 0 0 N N N N N N 14.081 -1.721 21.623 4.958  -1.854 0.305  CL  OZX 16 
OZX N   N3  N  0 1 N N N N N N 7.629  -0.797 20.702 -1.016 0.673  0.823  N   OZX 17 
OZX C14 C13 C  0 1 Y N N N N N 5.304  0.726  21.450 -3.733 1.485  0.361  C14 OZX 18 
OZX C12 C14 C  0 1 Y N N N N N 3.472  2.107  20.778 -5.949 0.863  -0.317 C12 OZX 19 
OZX C11 C15 C  0 1 Y N N N N N 3.862  2.043  19.473 -5.570 -0.428 -0.531 C11 OZX 20 
OZX C9  C16 C  0 1 Y N N N N N 5.465  1.193  17.767 -3.793 -2.122 -0.501 C9  OZX 21 
OZX H1  H1  H  0 1 N N N N N N 8.510  -1.032 23.341 1.354  1.637  1.893  H1  OZX 22 
OZX H2  H2  H  0 1 N N N N N N 9.217  -2.231 22.205 0.959  2.582  0.437  H2  OZX 23 
OZX H3  H3  H  0 1 N N N N N N 8.072  -0.725 18.049 -0.626 -1.882 0.316  H3  OZX 24 
OZX H4  H4  H  0 1 N N N N N N 3.883  1.537  22.797 -5.362 2.833  0.288  H4  OZX 25 
OZX H5  H5  H  0 1 N N N N N N 9.982  0.639  24.441 2.842  3.149  -0.757 H5  OZX 26 
OZX H6  H6  H  0 1 N N N N N N 12.296 1.437  24.828 5.054  2.551  -1.724 H6  OZX 27 
OZX H7  H7  H  0 1 N N N N N N 14.172 0.432  23.520 5.993  0.301  -1.243 H7  OZX 28 
OZX H8  H8  H  0 1 N N N N N N 7.308  -1.702 20.983 -1.269 1.383  1.433  H8  OZX 29 
OZX H9  H9  H  0 1 N N N N N N 5.855  0.229  22.234 -3.034 2.233  0.705  H9  OZX 30 
OZX H10 H10 H  0 1 N N N N N N 2.588  2.668  21.045 -6.974 1.153  -0.495 H10 OZX 31 
OZX H11 H11 H  0 1 N N N N N N 3.295  2.568  18.718 -6.290 -1.155 -0.875 H11 OZX 32 
OZX H12 H12 H  0 1 N N N N N N 4.909  1.711  16.999 -4.484 -2.878 -0.844 H12 OZX 33 
# 
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 
OZX N1  C9  DOUB Y N 1  
OZX N1  C8  SING Y N 2  
OZX C9  C10 SING Y N 3  
OZX C8  C7  DOUB Y N 4  
OZX C10 C11 DOUB Y N 5  
OZX C10 C15 SING Y N 6  
OZX C11 C12 SING Y N 7  
OZX C7  C15 SING Y N 8  
OZX C7  N   SING N N 9  
OZX C15 C14 DOUB Y N 10 
OZX N   C6  SING N N 11 
OZX C12 C13 DOUB Y N 12 
OZX O   C6  DOUB N N 13 
OZX C6  C5  SING N N 14 
OZX C14 C13 SING Y N 15 
OZX CL  C   SING N N 16 
OZX N2  C   DOUB Y N 17 
OZX N2  C4  SING Y N 18 
OZX C   C1  SING Y N 19 
OZX C5  C4  SING N N 20 
OZX C4  C3  DOUB Y N 21 
OZX C1  C2  DOUB Y N 22 
OZX C3  C2  SING Y N 23 
OZX C5  H1  SING N N 24 
OZX C5  H2  SING N N 25 
OZX C8  H3  SING N N 26 
OZX C13 H4  SING N N 27 
OZX C3  H5  SING N N 28 
OZX C2  H6  SING N N 29 
OZX C1  H7  SING N N 30 
OZX N   H8  SING N N 31 
OZX C14 H9  SING N N 32 
OZX C12 H10 SING N N 33 
OZX C11 H11 SING N N 34 
OZX C9  H12 SING N N 35 
# 
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 
OZX SMILES           ACDLabs              12.01 "Clc1cccc(CC(=O)Nc2cncc3ccccc32)n1"                                                                             
OZX InChI            InChI                1.06  "InChI=1S/C16H12ClN3O/c17-15-7-3-5-12(19-15)8-16(21)20-14-10-18-9-11-4-1-2-6-13(11)14/h1-7,9-10H,8H2,(H,20,21)" 
OZX InChIKey         InChI                1.06  YZQKBSHQXMHNSJ-UHFFFAOYSA-N                                                                                     
OZX SMILES_CANONICAL CACTVS               3.385 "Clc1cccc(CC(=O)Nc2cncc3ccccc23)n1"                                                                             
OZX SMILES           CACTVS               3.385 "Clc1cccc(CC(=O)Nc2cncc3ccccc23)n1"                                                                             
OZX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)Cc3cccc(n3)Cl"                                                                           
OZX SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)Cc3cccc(n3)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 
OZX "SYSTEMATIC NAME" ACDLabs              12.01 "2-(6-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide"       
OZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(6-chloranylpyridin-2-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 
OZX "Create component" 2023-08-18 RCSB 
OZX "Initial release"  2023-11-08 RCSB 
# 
