data_OQX
# 
_chem_comp.id                                    OQX 
_chem_comp.name                                  "2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 Cl N4 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                        406.865 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OQX 
_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        7GG7 
_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 
OQX N1  N1  N  0 1 Y N N N N N 7.219  -0.216 19.960 -2.953 0.816  -0.285 N1  OQX 1  
OQX N3  N2  N  0 1 Y N N N N N 6.601  0.304  17.952 -4.383 0.937  -1.948 N3  OQX 2  
OQX C4  C1  C  0 1 Y N N N N N 9.082  -0.914 23.675 1.248  -1.352 0.543  C4  OQX 3  
OQX C5  C2  C  0 1 Y N N N N N 9.884  -2.010 23.377 2.558  -1.333 1.004  C5  OQX 4  
OQX C6  C3  C  0 1 Y N N N N N 9.789  -3.166 24.127 3.405  -2.385 0.718  C6  OQX 5  
OQX C7  C4  C  0 1 N N N N N N 9.799  1.450  23.656 0.819  0.778  1.742  C7  OQX 6  
OQX C8  C5  C  0 1 Y N N N N N 11.242 1.718  23.301 1.445  1.899  0.952  C8  OQX 7  
OQX C10 C6  C  0 1 Y N N N N N 13.479 0.894  22.947 1.266  4.036  -0.114 C10 OQX 8  
OQX C13 C7  C  0 1 Y N N N N N 11.622 2.937  22.746 2.767  1.813  0.561  C13 OQX 9  
OQX C15 C8  C  0 1 N N N N N N 8.150  -0.705 20.955 -1.715 0.971  0.483  C15 OQX 10 
OQX C17 C9  C  0 1 Y N N N N N 4.594  1.672  18.632 -6.306 -0.218 -0.795 C17 OQX 11 
OQX C20 C10 C  0 1 Y N N N N N 5.390  0.962  21.246 -4.515 -0.379 1.330  C20 OQX 12 
OQX C21 C11 C  0 1 Y N N N N N 6.092  0.527  20.130 -4.118 0.225  0.142  C21 OQX 13 
OQX O1  O1  O  0 1 N N N N N N 9.144  1.469  21.001 -1.222 -1.150 -0.428 O1  OQX 14 
OQX C14 C12 C  0 1 N N N N N N 8.891  0.452  21.626 -0.832 -0.230 0.261  C14 OQX 15 
OQX C19 C13 C  0 1 Y N N N N N 4.270  1.754  21.031 -5.789 -0.888 1.443  C19 OQX 16 
OQX C18 C14 C  0 1 Y N N N N N 3.879  2.108  19.740 -6.677 -0.806 0.378  C18 OQX 17 
OQX C16 C15 C  0 1 Y N N N N N 5.708  0.864  18.836 -5.018 0.313  -0.935 C16 OQX 18 
OQX N2  N3  N  0 1 Y N N N N N 7.499  -0.344 18.638 -3.184 1.248  -1.600 N2  OQX 19 
OQX N   N4  N  0 1 N N N N N N 9.228  0.301  22.939 0.389  -0.283 0.828  N   OQX 20 
OQX C3  C16 C  0 1 Y N N N N N 8.179  -0.990 24.734 0.792  -2.429 -0.207 C3  OQX 21 
OQX C2  C17 C  0 1 Y N N N N N 8.094  -2.141 25.498 1.641  -3.480 -0.492 C2  OQX 22 
OQX C1  C18 C  0 1 Y N N N N N 8.900  -3.229 25.194 2.949  -3.460 -0.031 C1  OQX 23 
OQX O   O2  O  0 1 N N N N N N 8.787  -4.334 26.000 3.785  -4.495 -0.313 O   OQX 24 
OQX C   C19 C  0 1 N N N N N N 9.595  -5.471 25.694 3.249  -5.569 -1.088 C   OQX 25 
OQX C12 C20 C  0 1 Y N N N N N 12.918 3.106  22.294 3.340  2.840  -0.169 C12 OQX 26 
OQX CL  CL1 CL 0 0 N N N N N N 13.402 4.657  21.669 5.001  2.733  -0.662 CL  OQX 27 
OQX C11 C21 C  0 1 Y N N N N N 13.847 2.092  22.363 2.588  3.951  -0.506 C11 OQX 28 
OQX C9  C22 C  0 1 Y N N N N N 12.189 0.712  23.418 0.694  3.010  0.615  C9  OQX 29 
OQX H1  H1  H  0 1 N N N N N N 10.584 -1.957 22.556 2.913  -0.496 1.587  H1  OQX 30 
OQX H2  H2  H  0 1 N N N N N N 10.404 -4.020 23.885 4.424  -2.370 1.077  H2  OQX 31 
OQX H3  H3  H  0 1 N N N N N N 9.207  2.344  23.410 1.548  0.378  2.446  H3  OQX 32 
OQX H4  H4  H  0 1 N N N N N N 9.736  1.254  24.737 -0.044 1.157  2.290  H4  OQX 33 
OQX H5  H5  H  0 1 N N N N N N 14.201 0.096  23.036 0.679  4.903  -0.377 H5  OQX 34 
OQX H6  H6  H  0 1 N N N N N N 10.910 3.745  22.669 3.354  0.946  0.825  H6  OQX 35 
OQX H7  H7  H  0 1 N N N N N N 7.596  -1.269 21.720 -1.194 1.870  0.155  H7  OQX 36 
OQX H8  H8  H  0 1 N N N N N N 8.882  -1.367 20.469 -1.954 1.055  1.543  H8  OQX 37 
OQX H9  H9  H  0 1 N N N N N N 4.292  1.954  17.634 -7.006 -0.162 -1.617 H9  OQX 38 
OQX H10 H10 H  0 1 N N N N N N 5.703  0.694  22.244 -3.827 -0.449 2.159  H10 OQX 39 
OQX H11 H11 H  0 1 N N N N N N 3.693  2.101  21.876 -6.099 -1.358 2.365  H11 OQX 40 
OQX H12 H12 H  0 1 N N N N N N 3.007  2.730  19.600 -7.672 -1.213 0.480  H12 OQX 41 
OQX H13 H13 H  0 1 N N N N N N 7.543  -0.147 24.959 -0.226 -2.444 -0.566 H13 OQX 42 
OQX H14 H14 H  0 1 N N N N N N 7.404  -2.192 26.327 1.287  -4.317 -1.075 H14 OQX 43 
OQX H15 H15 H  0 1 N N N N N N 9.395  -6.270 26.423 4.018  -6.327 -1.240 H15 OQX 44 
OQX H16 H16 H  0 1 N N N N N N 9.356  -5.829 24.682 2.403  -6.011 -0.561 H16 OQX 45 
OQX H17 H17 H  0 1 N N N N N N 10.657 -5.189 25.742 2.917  -5.189 -2.054 H17 OQX 46 
OQX H18 H18 H  0 1 N N N N N N 14.843 2.230  21.969 3.035  4.753  -1.076 H18 OQX 47 
OQX H19 H19 H  0 1 N N N N N N 11.918 -0.225 23.882 -0.341 3.074  0.918  H19 OQX 48 
# 
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 
OQX N3  N2  DOUB Y N 1  
OQX N3  C16 SING Y N 2  
OQX C17 C16 DOUB Y N 3  
OQX C17 C18 SING Y N 4  
OQX N2  N1  SING Y N 5  
OQX C16 C21 SING Y N 6  
OQX C18 C19 DOUB Y N 7  
OQX N1  C21 SING Y N 8  
OQX N1  C15 SING N N 9  
OQX C21 C20 DOUB Y N 10 
OQX C15 C14 SING N N 11 
OQX O1  C14 DOUB N N 12 
OQX C19 C20 SING Y N 13 
OQX C14 N   SING N N 14 
OQX CL  C12 SING N N 15 
OQX C12 C11 DOUB Y N 16 
OQX C12 C13 SING Y N 17 
OQX C11 C10 SING Y N 18 
OQX C13 C8  DOUB Y N 19 
OQX N   C7  SING N N 20 
OQX N   C4  SING N N 21 
OQX C10 C9  DOUB Y N 22 
OQX C8  C9  SING Y N 23 
OQX C8  C7  SING N N 24 
OQX C5  C4  DOUB Y N 25 
OQX C5  C6  SING Y N 26 
OQX C4  C3  SING Y N 27 
OQX C6  C1  DOUB Y N 28 
OQX C3  C2  DOUB Y N 29 
OQX C1  C2  SING Y N 30 
OQX C1  O   SING N N 31 
OQX C   O   SING N N 32 
OQX C5  H1  SING N N 33 
OQX C6  H2  SING N N 34 
OQX C7  H3  SING N N 35 
OQX C7  H4  SING N N 36 
OQX C10 H5  SING N N 37 
OQX C13 H6  SING N N 38 
OQX C15 H7  SING N N 39 
OQX C15 H8  SING N N 40 
OQX C17 H9  SING N N 41 
OQX C20 H10 SING N N 42 
OQX C19 H11 SING N N 43 
OQX C18 H12 SING N N 44 
OQX C3  H13 SING N N 45 
OQX C2  H14 SING N N 46 
OQX C   H15 SING N N 47 
OQX C   H16 SING N N 48 
OQX C   H17 SING N N 49 
OQX C11 H18 SING N N 50 
OQX C9  H19 SING N N 51 
# 
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 
OQX SMILES           ACDLabs              12.01 "COc1ccc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21"                                                                                     
OQX InChI            InChI                1.06  "InChI=1S/C22H19ClN4O2/c1-29-19-11-9-18(10-12-19)26(14-16-5-4-6-17(23)13-16)22(28)15-27-21-8-3-2-7-20(21)24-25-27/h2-13H,14-15H2,1H3" 
OQX InChIKey         InChI                1.06  RVLKWCGLMRBJIF-UHFFFAOYSA-N                                                                                                           
OQX SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34"                                                                                     
OQX SMILES           CACTVS               3.385 "COc1ccc(cc1)N(Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34"                                                                                     
OQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cn3c4ccccc4nn3"                                                                                     
OQX SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cn3c4ccccc4nn3"                                                                                     
# 
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 
OQX "SYSTEMATIC NAME" ACDLabs              12.01 "2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)acetamide"     
OQX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-(4-methoxyphenyl)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 
OQX "Create component" 2023-08-17 RCSB 
OQX "Initial release"  2023-11-08 RCSB 
# 
