data_Q33
# 
_chem_comp.id                                    Q33 
_chem_comp.name                                  "4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H16 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-12 
_chem_comp.pdbx_modified_date                    2022-12-23 
_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                        399.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q33 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8B8Y 
_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.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 
Q33 N3   N1  N  0 1 N N N 12.957 2.479  4.467  -3.334 1.134  0.129  N3   Q33 1  
Q33 C4   C1  C  0 1 Y N N 13.751 3.394  3.784  -4.694 1.454  0.059  C4   Q33 2  
Q33 C5   C2  C  0 1 Y N N 13.289 4.015  2.617  -5.637 0.610  0.631  C5   Q33 3  
Q33 C6   C3  C  0 1 Y N N 14.132 4.897  1.954  -6.979 0.931  0.565  C6   Q33 4  
Q33 C7   C4  C  0 1 Y N N 15.409 5.159  2.448  -7.383 2.091  -0.071 C7   Q33 5  
Q33 C8   C5  C  0 1 Y N N 15.878 4.551  3.597  -6.447 2.932  -0.642 C8   Q33 6  
Q33 C10  C6  C  0 1 Y N N 11.404 1.663  6.169  -1.500 -0.484 0.028  C10  Q33 7  
Q33 C13  C7  C  0 1 N N N 11.736 -0.435 9.309  1.821  1.288  0.072  C13  Q33 8  
Q33 C15  C8  C  0 1 Y N N 9.635  0.087  6.278  0.259  -2.129 -0.061 C15  Q33 9  
Q33 C17  C9  C  0 1 Y N N 10.252 1.139  5.596  -1.089 -1.819 -0.035 C17  Q33 10 
Q33 C21  C10 C  0 1 N N N 12.185 -2.285 10.839 4.139  2.042  0.081  C21  Q33 11 
Q33 C22  C11 C  0 1 Y N N 13.464 -3.068 10.588 5.516  1.433  0.040  C22  Q33 12 
Q33 C24  C12 C  0 1 Y N N 14.745 -5.152 10.815 7.400  0.646  -1.211 C24  Q33 13 
Q33 C26  C13 C  0 1 Y N N 15.700 -3.238 9.710  7.426  0.548  1.181  C26  Q33 14 
Q33 O1   O1  O  0 1 N N N 12.096 3.886  5.943  -3.769 -1.042 0.032  O1   Q33 15 
Q33 C2   C14 C  0 1 N N N 12.164 2.757  5.523  -2.940 -0.153 0.063  C2   Q33 16 
Q33 C9   C15 C  0 1 Y N N 15.043 3.650  4.263  -5.103 2.617  -0.579 C9   Q33 17 
Q33 C11  C16 C  0 1 Y N N 11.882 1.136  7.380  -0.549 0.534  0.063  C11  Q33 18 
Q33 C12  C17 C  0 1 Y N N 11.216 0.090  8.034  0.807  0.214  0.035  C12  Q33 19 
Q33 C14  C18 C  0 1 Y N N 10.077 -0.461 7.469  1.206  -1.124 -0.027 C14  Q33 20 
Q33 CL16 CL1 CL 0 0 N N N 8.195  -0.595 5.646  0.763  -3.788 -0.138 CL16 Q33 21 
Q33 O19  O2  O  0 1 N N N 12.239 0.363  10.089 1.473  2.451  0.126  O19  Q33 22 
Q33 N20  N2  N  0 1 N N N 11.647 -1.758 9.587  3.133  0.977  0.045  N20  Q33 23 
Q33 C23  C19 C  0 1 Y N N 13.581 -4.404 11.025 6.136  1.205  -1.174 C23  Q33 24 
Q33 C25  C20 C  0 1 Y N N 15.818 -4.566 10.146 8.044  0.315  -0.034 C25  Q33 25 
Q33 C27  C21 C  0 1 Y N N 14.531 -2.488 9.933  6.163  1.107  1.218  C27  Q33 26 
Q33 H1   H1  H  0 1 N N N 12.975 1.532  4.147  -2.675 1.839  0.221  H1   Q33 27 
Q33 H2   H2  H  0 1 N N N 12.297 3.812  2.240  -5.322 -0.296 1.128  H2   Q33 28 
Q33 H3   H3  H  0 1 N N N 13.796 5.383  1.050  -7.713 0.276  1.010  H3   Q33 29 
Q33 H4   H4  H  0 1 N N N 16.047 5.853  1.921  -8.433 2.339  -0.122 H4   Q33 30 
Q33 H5   H5  H  0 1 N N N 16.868 4.767  3.972  -6.766 3.837  -1.138 H5   Q33 31 
Q33 H7   H7  H  0 1 N N N 12.402 -1.448 11.519 4.023  2.620  0.998  H7   Q33 32 
Q33 H8   H8  H  0 1 N N N 11.440 -2.949 11.301 4.005  2.697  -0.780 H8   Q33 33 
Q33 H9   H9  H  0 1 N N N 14.811 -6.171 11.167 7.884  0.468  -2.160 H9   Q33 34 
Q33 H10  H10 H  0 1 N N N 16.528 -2.780 9.190  7.932  0.293  2.101  H10  Q33 35 
Q33 H11  H11 H  0 1 N N N 15.395 3.148  5.152  -4.372 3.277  -1.022 H11  Q33 36 
Q33 H12  H12 H  0 1 N N N 12.781 1.545  7.816  -0.861 1.567  0.111  H12  Q33 37 
Q33 H14  H14 H  0 1 N N N 11.211 -2.376 8.933  3.410  0.049  0.002  H14  Q33 38 
Q33 H15  H15 H  0 1 N N N 12.748 -4.863 11.537 5.633  1.464  -2.094 H15  Q33 39 
Q33 H16  H16 H  0 1 N N N 16.725 -5.125 9.966  9.031  -0.122 -0.063 H16  Q33 40 
Q33 H17  H17 H  0 1 N N N 14.469 -1.465 9.594  5.680  1.289  2.167  H17  Q33 41 
Q33 CL1  CL2 CL 0 0 N N N ?      ?      ?      -2.272 -3.089 -0.078 CL1  Q33 42 
Q33 H6   H6  H  0 1 N N N 9.557  -1.283 7.938  2.256  -1.372 -0.049 H6   Q33 43 
# 
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 
Q33 C6   C7  DOUB Y N 1  
Q33 C6   C5  SING Y N 2  
Q33 C7   C8  SING Y N 3  
Q33 C5   C4  DOUB Y N 4  
Q33 C8   C9  DOUB Y N 5  
Q33 C4   C9  SING Y N 6  
Q33 C4   N3  SING N N 7  
Q33 N3   C2  SING N N 8  
Q33 C2   O1  DOUB N N 9  
Q33 C2   C10 SING N N 10 
Q33 C17  C10 DOUB Y N 11 
Q33 C17  C15 SING Y N 12 
Q33 CL16 C15 SING N N 13 
Q33 C10  C11 SING Y N 14 
Q33 C15  C14 DOUB Y N 15 
Q33 C11  C12 DOUB Y N 16 
Q33 C14  C12 SING Y N 17 
Q33 C12  C13 SING N N 18 
Q33 C13  N20 SING N N 19 
Q33 C13  O19 DOUB N N 20 
Q33 N20  C21 SING N N 21 
Q33 C26  C27 DOUB Y N 22 
Q33 C26  C25 SING Y N 23 
Q33 C27  C22 SING Y N 24 
Q33 C25  C24 DOUB Y N 25 
Q33 C22  C21 SING N N 26 
Q33 C22  C23 DOUB Y N 27 
Q33 C24  C23 SING Y N 28 
Q33 N3   H1  SING N N 29 
Q33 C5   H2  SING N N 30 
Q33 C6   H3  SING N N 31 
Q33 C7   H4  SING N N 32 
Q33 C8   H5  SING N N 33 
Q33 C21  H7  SING N N 34 
Q33 C21  H8  SING N N 35 
Q33 C24  H9  SING N N 36 
Q33 C26  H10 SING N N 37 
Q33 C9   H11 SING N N 38 
Q33 C11  H12 SING N N 39 
Q33 N20  H14 SING N N 40 
Q33 C23  H15 SING N N 41 
Q33 C25  H16 SING N N 42 
Q33 C27  H17 SING N N 43 
Q33 C17  CL1 SING N N 44 
Q33 C14  H6  SING N N 45 
# 
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 
Q33 InChI            InChI                1.06    "InChI=1S/C21H16Cl2N2O2/c22-18-12-15(20(26)24-13-14-7-3-1-4-8-14)11-17(19(18)23)21(27)25-16-9-5-2-6-10-16/h1-12H,13H2,(H,24,26)(H,25,27)" 
Q33 InChIKey         InChI                1.06    JMJCTRILCXRIOZ-UHFFFAOYSA-N                                                                                                               
Q33 SMILES_CANONICAL CACTVS               3.385   "Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl)C(=O)NCc3ccccc3"                                                                                           
Q33 SMILES           CACTVS               3.385   "Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl)C(=O)NCc3ccccc3"                                                                                           
Q33 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CNC(=O)c2cc(c(c(c2)Cl)Cl)C(=O)Nc3ccccc3"                                                                                       
Q33 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CNC(=O)c2cc(c(c(c2)Cl)Cl)C(=O)Nc3ccccc3"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           Q33 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q33 "Create component"         2022-10-12 PDBE 
Q33 "Modify formula"           2022-10-18 PDBE 
Q33 "Modify leaving atom flag" 2022-10-19 PDBE 
Q33 "Initial release"          2022-12-28 RCSB 
# 
