data_TQ0
# 
_chem_comp.id                                    TQ0 
_chem_comp.name                                  "(2,4-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2023-01-12 
_chem_comp.pdbx_modified_date                    2024-01-12 
_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                        302.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TQ0 
_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        8C86 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
TQ0 C1  C1  C 0 1 N N N N N N 22.010 -0.764 25.260 0.796  1.539  0.183  C1  TQ0 1  
TQ0 C3  C2  C 0 1 Y N N N N N 22.375 -1.168 27.613 -0.246 -0.725 0.142  C3  TQ0 2  
TQ0 C4  C3  C 0 1 Y N N N N N 22.086 -0.942 28.955 -1.353 -1.547 0.104  C4  TQ0 3  
TQ0 C5  C4  C 0 1 Y N N N N N 20.744 0.493  26.990 -1.665 1.235  0.102  C5  TQ0 4  
TQ0 C6  C5  C 0 1 Y N N N N N 20.409 0.669  28.342 -2.797 0.405  0.052  C6  TQ0 5  
TQ0 C12 C6  C 0 1 Y N N N N N 20.609 0.246  21.930 3.942  -0.136 -1.001 C12 TQ0 6  
TQ0 C13 C7  C 0 1 Y N N N N N 21.073 -0.568 22.973 2.680  0.422  -1.004 C13 TQ0 7  
TQ0 C14 C8  C 0 1 N N N N N N 23.746 -2.502 29.628 0.144  -3.394 0.157  C14 TQ0 8  
TQ0 C15 C9  C 0 1 N N N N N N 20.845 -1.971 22.830 1.878  0.469  -2.279 C15 TQ0 9  
TQ0 C16 C10 C 0 1 N N N N N N 20.319 2.433  20.887 6.057  -0.790 0.163  C16 TQ0 10 
TQ0 O1  O1  O 0 1 N N N N N N 22.827 -1.659 25.023 0.666  2.747  0.216  O1  TQ0 11 
TQ0 C2  C11 C 0 1 Y N N N N N 21.700 -0.454 26.614 -0.396 0.670  0.141  C2  TQ0 12 
TQ0 N1  N1  N 1 1 N N N N N N 19.517 1.562  28.782 -4.025 0.941  -0.001 N1  TQ0 13 
TQ0 C7  C12 C 0 1 Y N N N N N 21.115 -0.019 29.315 -2.633 -0.998 0.058  C7  TQ0 14 
TQ0 C8  C13 C 0 1 Y N N N N N 21.483 0.027  24.200 2.147  0.941  0.178  C8  TQ0 15 
TQ0 C9  C14 C 0 1 Y N N N N N 21.683 1.415  24.193 2.897  0.892  1.355  C9  TQ0 16 
TQ0 C10 C15 C 0 1 Y N N N N N 21.281 2.218  23.132 4.158  0.333  1.344  C10 TQ0 17 
TQ0 C11 C16 C 0 1 Y N N N N N 20.737 1.635  21.982 4.679  -0.180 0.169  C11 TQ0 18 
TQ0 O2  O2  O 0 1 N N N N N N 22.716 -1.567 29.972 -1.195 -2.898 0.110  O2  TQ0 19 
TQ0 O3  O3  O 0 1 N N N N N N 18.882 2.353  27.868 -5.004 0.218  -0.045 O3  TQ0 20 
TQ0 O4  O4  O 0 1 N N N N N N 19.097 1.450  30.138 -4.161 2.151  -0.006 O4  TQ0 21 
TQ0 O5  O5  O 0 1 N N N N N N 20.837 0.214  30.639 -3.718 -1.808 0.019  O5  TQ0 22 
TQ0 H3  H1  H 0 1 N N N N N N 23.123 -1.897 27.340 0.743  -1.158 0.178  H3  TQ0 23 
TQ0 H51 H2  H 0 1 N N N N N N 20.259 1.094  26.235 -1.780 2.309  0.098  H51 TQ0 24 
TQ0 H12 H3  H 0 1 N N N N N N 20.143 -0.211 21.069 4.353  -0.542 -1.913 H12 TQ0 25 
TQ0 H9M H4  H 0 1 N N N N N N 24.171 -2.934 30.546 0.128  -4.484 0.157  H9M TQ0 26 
TQ0 H14 H5  H 0 1 N N N N N N 23.320 -3.305 29.008 0.695  -3.039 -0.714 H14 TQ0 27 
TQ0 H9L H6  H 0 1 N N N N N N 24.537 -1.985 29.065 0.632  -3.038 1.065  H9L TQ0 28 
TQ0 H9N H7  H 0 1 N N N N N N 21.740 -2.447 22.401 1.196  -0.381 -2.311 H9N TQ0 29 
TQ0 H9O H8  H 0 1 N N N N N N 20.633 -2.410 23.816 1.305  1.396  -2.313 H9O TQ0 30 
TQ0 H15 H9  H 0 1 N N N N N N 19.986 -2.137 22.163 2.552  0.426  -3.134 H15 TQ0 31 
TQ0 H16 H10 H 0 1 N N N N N N 19.263 2.711  21.017 6.795  -0.019 -0.058 H16 TQ0 32 
TQ0 H9P H11 H 0 1 N N N N N N 20.934 3.344  20.841 6.267  -1.223 1.142  H9P TQ0 33 
TQ0 H9Q H12 H 0 1 N N N N N N 20.436 1.864  19.953 6.107  -1.570 -0.597 H9Q TQ0 34 
TQ0 H9  H13 H 0 1 N N N N N N 22.166 1.876  25.042 2.491  1.292  2.273  H9  TQ0 35 
TQ0 H10 H14 H 0 1 N N N N N N 21.388 3.291  23.195 4.739  0.294  2.253  H10 TQ0 36 
TQ0 H52 H15 H 0 1 N N N N N N 21.398 -0.328 31.181 -4.064 -2.043 0.890  H52 TQ0 37 
TQ0 H1  H16 H 0 1 N N N N N N 18.334 1.998  30.280 -5.066 2.491  -0.046 H1  TQ0 38 
# 
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 
TQ0 C16 C11 SING N N 1  
TQ0 C12 C11 DOUB Y N 2  
TQ0 C12 C13 SING Y N 3  
TQ0 C11 C10 SING Y N 4  
TQ0 C15 C13 SING N N 5  
TQ0 C13 C8  DOUB Y N 6  
TQ0 C10 C9  DOUB Y N 7  
TQ0 C9  C8  SING Y N 8  
TQ0 C8  C1  SING N N 9  
TQ0 O1  C1  DOUB N N 10 
TQ0 C1  C2  SING N N 11 
TQ0 C2  C5  DOUB Y N 12 
TQ0 C2  C3  SING Y N 13 
TQ0 C5  C6  SING Y N 14 
TQ0 C3  C4  DOUB Y N 15 
TQ0 O3  N1  DOUB N N 16 
TQ0 C6  N1  SING N N 17 
TQ0 C6  C7  DOUB Y N 18 
TQ0 N1  O4  SING N N 19 
TQ0 C4  C7  SING Y N 20 
TQ0 C4  O2  SING N N 21 
TQ0 C7  O5  SING N N 22 
TQ0 C14 O2  SING N N 23 
TQ0 C3  H3  SING N N 24 
TQ0 C5  H51 SING N N 25 
TQ0 C12 H12 SING N N 26 
TQ0 C14 H9M SING N N 27 
TQ0 C14 H14 SING N N 28 
TQ0 C14 H9L SING N N 29 
TQ0 C15 H9N SING N N 30 
TQ0 C15 H9O SING N N 31 
TQ0 C15 H15 SING N N 32 
TQ0 C16 H16 SING N N 33 
TQ0 C16 H9P SING N N 34 
TQ0 C16 H9Q SING N N 35 
TQ0 C9  H9  SING N N 36 
TQ0 C10 H10 SING N N 37 
TQ0 O5  H52 SING N N 38 
TQ0 O4  H1  SING N N 39 
# 
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 
TQ0 InChI            InChI                1.06  "InChI=1S/C16H15NO5/c1-9-4-5-12(10(2)6-9)15(18)11-7-13(17(20)21)16(19)14(8-11)22-3/h4-8H,1-3H3,(H-,18,19,20,21)/p+1" 
TQ0 InChIKey         InChI                1.06  DDLHFEDFRNYHQX-UHFFFAOYSA-O                                                                                          
TQ0 SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(c1O)[N+](O)=O)C(=O)c2ccc(C)cc2C"                                                                          
TQ0 SMILES           CACTVS               3.385 "COc1cc(cc(c1O)[N+](O)=O)C(=O)c2ccc(C)cc2C"                                                                          
TQ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)O"                                                                      
TQ0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)O"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           TQ0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[5-(2,4-dimethylphenyl)carbonyl-3-methoxy-2-oxidanyl-phenyl]-oxidanyl-oxidanylidene-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TQ0 "Create component"   2023-01-12 PDBE 
TQ0 "Other modification" 2023-01-12 PDBE 
TQ0 "Other modification" 2023-01-19 PDBE 
TQ0 "Initial release"    2024-01-17 RCSB 
# 
