data_NQO
# 
_chem_comp.id                                    NQO 
_chem_comp.name                                  "2-(3-chlorophenyl)-N-(4-methylpyridazin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 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                     2023-08-16 
_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                        261.707 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NQO 
_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        7GEM 
_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 
NQO N1  N1  N  0 1 Y N N N N N 7.934  0.016  18.326 2.616  0.992  -0.623 N1  NQO 1  
NQO C4  C1  C  0 1 Y N N N N N 7.404  0.014  19.549 2.867  -0.076 0.118  C4  NQO 2  
NQO C5  C2  C  0 1 N N N N N N 9.293  -0.191 21.086 0.567  -0.666 0.102  C5  NQO 3  
NQO C6  C3  C  0 1 N N N N N N 9.792  -1.039 22.240 -0.555 -1.587 0.508  C6  NQO 4  
NQO C7  C4  C  0 1 Y N N N N N 11.270 -0.858 22.494 -1.855 -1.073 -0.054 C7  NQO 5  
NQO C8  C5  C  0 1 Y N N N N N 11.725 -0.022 23.506 -2.279 -1.484 -1.304 C8  NQO 6  
NQO C10 C6  C  0 1 Y N N N N N 13.998 -0.309 22.775 -4.241 -0.130 -1.087 C10 NQO 7  
NQO CL  CL1 CL 0 0 N N N N N N 14.695 -2.024 20.804 -4.787 1.387  1.089  CL  NQO 8  
NQO C11 C7  C  0 1 Y N N N N N 13.543 -1.188 21.810 -3.821 0.278  0.167  C11 NQO 9  
NQO C9  C8  C  0 1 Y N N N N N 13.077 0.247  23.652 -3.471 -1.013 -1.820 C9  NQO 10 
NQO C12 C9  C  0 1 Y N N N N N 12.199 -1.473 21.662 -2.627 -0.194 0.683  C12 NQO 11 
NQO O   O1  O  0 1 N N N N N N 9.881  0.826  20.705 0.333  0.312  -0.577 O   NQO 12 
NQO N2  N2  N  0 1 N N N N N N 8.124  -0.611 20.566 1.830  -0.928 0.493  N2  NQO 13 
NQO C1  C10 C  0 1 Y N N N N N 6.212  0.720  19.848 4.174  -0.345 0.521  C1  NQO 14 
NQO C   C11 C  0 1 N N N N N N 5.674  0.856  21.250 4.495  -1.552 1.363  C   NQO 15 
NQO N   N3  N  0 1 Y N N N N N 7.342  0.687  17.318 3.542  1.801  -0.990 N   NQO 16 
NQO C3  C12 C  0 1 Y N N N N N 6.215  1.358  17.544 4.805  1.624  -0.655 C3  NQO 17 
NQO C2  C13 C  0 1 Y N N N N N 5.620  1.392  18.790 5.170  0.533  0.121  C2  NQO 18 
NQO H1  H1  H  0 1 N N N N N N 9.241  -0.757 23.149 -0.362 -2.587 0.120  H1  NQO 19 
NQO H2  H2  H  0 1 N N N N N N 9.601  -2.097 22.009 -0.619 -1.625 1.595  H2  NQO 20 
NQO H3  H3  H  0 1 N N N N N N 11.016 0.424  24.188 -1.677 -2.174 -1.878 H3  NQO 21 
NQO H4  H4  H  0 1 N N N N N N 15.047 -0.060 22.845 -5.173 0.238  -1.490 H4  NQO 22 
NQO H5  H5  H  0 1 N N N N N N 13.415 0.891  24.450 -3.802 -1.334 -2.797 H5  NQO 23 
NQO H6  H6  H  0 1 N N N N N N 11.872 -2.170 20.904 -2.298 0.124  1.661  H6  NQO 24 
NQO H7  H7  H  0 1 N N N N N N 7.736  -1.451 20.945 2.016  -1.710 1.036  H7  NQO 25 
NQO H8  H8  H  0 1 N N N N N N 4.953  0.049  21.446 4.721  -2.399 0.715  H8  NQO 26 
NQO H9  H9  H  0 1 N N N N N N 6.504  0.789  21.969 5.359  -1.337 1.993  H9  NQO 27 
NQO H10 H10 H  0 1 N N N N N N 5.173  1.829  21.358 3.638  -1.794 1.992  H10 NQO 28 
NQO H11 H11 H  0 1 N N N N N N 5.751  1.892  16.728 5.555  2.328  -0.984 H11 NQO 29 
NQO H12 H12 H  0 1 N N N N N N 4.700  1.938  18.939 6.200  0.372  0.405  H12 NQO 30 
# 
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 
NQO N   C3  DOUB Y N 1  
NQO N   N1  SING Y N 2  
NQO C3  C2  SING Y N 3  
NQO N1  C4  DOUB Y N 4  
NQO C2  C1  DOUB Y N 5  
NQO C4  C1  SING Y N 6  
NQO C4  N2  SING N N 7  
NQO C1  C   SING N N 8  
NQO N2  C5  SING N N 9  
NQO O   C5  DOUB N N 10 
NQO CL  C11 SING N N 11 
NQO C5  C6  SING N N 12 
NQO C12 C11 DOUB Y N 13 
NQO C12 C7  SING Y N 14 
NQO C11 C10 SING Y N 15 
NQO C6  C7  SING N N 16 
NQO C7  C8  DOUB Y N 17 
NQO C10 C9  DOUB Y N 18 
NQO C8  C9  SING Y N 19 
NQO C6  H1  SING N N 20 
NQO C6  H2  SING N N 21 
NQO C8  H3  SING N N 22 
NQO C10 H4  SING N N 23 
NQO C9  H5  SING N N 24 
NQO C12 H6  SING N N 25 
NQO N2  H7  SING N N 26 
NQO C   H8  SING N N 27 
NQO C   H9  SING N N 28 
NQO C   H10 SING N N 29 
NQO C3  H11 SING N N 30 
NQO C2  H12 SING N N 31 
# 
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 
NQO SMILES           ACDLabs              12.01 "Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1"                                                                       
NQO InChI            InChI                1.06  "InChI=1S/C13H12ClN3O/c1-9-5-6-15-17-13(9)16-12(18)8-10-3-2-4-11(14)7-10/h2-7H,8H2,1H3,(H,16,17,18)" 
NQO InChIKey         InChI                1.06  ZNGNXXLXHHJCCJ-UHFFFAOYSA-N                                                                          
NQO SMILES_CANONICAL CACTVS               3.385 "Cc1ccnnc1NC(=O)Cc2cccc(Cl)c2"                                                                       
NQO SMILES           CACTVS               3.385 "Cc1ccnnc1NC(=O)Cc2cccc(Cl)c2"                                                                       
NQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl"                                                                       
NQO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccnnc1NC(=O)Cc2cccc(c2)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 
NQO "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chlorophenyl)-N-(4-methylpyridazin-3-yl)acetamide"     
NQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chlorophenyl)-~{N}-(4-methylpyridazin-3-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 
NQO "Create component" 2023-08-16 RCSB 
NQO "Initial release"  2023-11-08 RCSB 
# 
