data_QXX
# 
_chem_comp.id                                    QXX 
_chem_comp.name                                  "2-(3-chlorophenyl)-N-[4-(trifluoromethyl)pyridin-3-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 Cl F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-21 
_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                        314.690 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QXX 
_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        7GKL 
_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 
QXX N1  N1  N  0 1 N N N N N N -19.834 5.044 26.434 1.166  0.018  0.885  N1  QXX 1  
QXX C4  C1  C  0 1 Y N N N N N -17.741 3.912 25.857 1.879  2.059  -0.202 C4  QXX 2  
QXX C5  C2  C  0 1 Y N N N N N -18.497 5.076 25.973 2.112  0.735  0.143  C5  QXX 3  
QXX C6  C3  C  0 1 N N N N N N -20.227 4.919 27.722 -0.149 0.247  0.700  C6  QXX 4  
QXX C7  C4  C  0 1 N N N N N N -21.712 4.672 27.903 -1.169 -0.599 1.418  C7  QXX 5  
QXX C8  C5  C  0 1 Y N N N N N -22.057 4.254 29.315 -2.555 -0.141 1.042  C8  QXX 6  
QXX C10 C6  C  0 1 Y N N N N N -22.395 4.812 31.640 -4.456 1.259  1.442  C10 QXX 7  
QXX C13 C7  C  0 1 Y N N N N N -22.141 2.905 29.645 -3.196 -0.702 -0.046 C13 QXX 8  
QXX CL  CL1 CL 0 0 N N N N N N -22.335 0.838 31.366 -5.275 -0.988 -1.758 CL  QXX 9  
QXX C12 C8  C  0 1 Y N N N N N -22.316 2.533 30.964 -4.469 -0.283 -0.391 C12 QXX 10 
QXX C11 C9  C  0 1 Y N N N N N -22.439 3.468 31.972 -5.099 0.698  0.353  C11 QXX 11 
QXX C9  C10 C  0 1 Y N N N N N -22.207 5.200 30.322 -3.187 0.835  1.789  C9  QXX 12 
QXX O   O1  O  0 1 N N N N N N -19.455 4.975 28.681 -0.512 1.133  -0.044 O   QXX 13 
QXX C1  C11 C  0 1 Y N N N N N -17.880 6.298 25.675 3.300  0.130  -0.258 C1  QXX 14 
QXX C   C12 C  0 1 N N N N N N -18.638 7.594 25.785 3.594  -1.305 0.094  C   QXX 15 
QXX F2  F1  F  0 1 N N N N N N -17.919 8.655 25.398 2.606  -2.131 -0.452 F2  QXX 16 
QXX F1  F2  F  0 1 N N N N N N -19.019 7.854 27.040 4.843  -1.666 -0.424 F1  QXX 17 
QXX F   F3  F  0 1 N N N N N N -19.734 7.613 25.025 3.607  -1.451 1.485  F   QXX 18 
QXX N   N2  N  0 1 Y N N N N N -16.455 3.911 25.493 2.766  2.737  -0.905 N   QXX 19 
QXX C3  C13 C  0 1 Y N N N N N -15.887 5.091 25.223 3.898  2.192  -1.305 C3  QXX 20 
QXX C2  C14 C  0 1 Y N N N N N -16.545 6.306 25.294 4.206  0.881  -0.990 C2  QXX 21 
QXX H1  H1  H  0 1 N N N N N N -20.554 5.121 25.745 1.457  -0.647 1.528  H1  QXX 22 
QXX H2  H2  H  0 1 N N N N N N -18.216 2.966 26.071 0.961  2.539  0.104  H2  QXX 23 
QXX H3  H3  H  0 1 N N N N N N -22.256 5.598 27.665 -1.041 -1.643 1.133  H3  QXX 24 
QXX H4  H4  H  0 1 N N N N N N -22.025 3.875 27.212 -1.033 -0.497 2.495  H4  QXX 25 
QXX H5  H5  H  0 1 N N N N N N -22.508 5.560 32.410 -4.948 2.025  2.023  H5  QXX 26 
QXX H6  H6  H  0 1 N N N N N N -22.070 2.152 28.874 -2.704 -1.468 -0.627 H6  QXX 27 
QXX H7  H7  H  0 1 N N N N N N -22.567 3.158 32.999 -6.090 1.029  0.082  H7  QXX 28 
QXX H8  H8  H  0 1 N N N N N N -22.177 6.251 30.075 -2.688 1.270  2.642  H8  QXX 29 
QXX H9  H9  H  0 1 N N N N N N -14.847 5.096 24.931 4.600  2.781  -1.875 H9  QXX 30 
QXX H10 H10 H  0 1 N N N N N N -16.037 7.230 25.061 5.136  0.444  -1.322 H10 QXX 31 
# 
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 
QXX F   C   SING N N 1  
QXX C3  C2  DOUB Y N 2  
QXX C3  N   SING Y N 3  
QXX C2  C1  SING Y N 4  
QXX F2  C   SING N N 5  
QXX N   C4  DOUB Y N 6  
QXX C1  C   SING N N 7  
QXX C1  C5  DOUB Y N 8  
QXX C   F1  SING N N 9  
QXX C4  C5  SING Y N 10 
QXX C5  N1  SING N N 11 
QXX N1  C6  SING N N 12 
QXX C6  C7  SING N N 13 
QXX C6  O   DOUB N N 14 
QXX C7  C8  SING N N 15 
QXX C8  C13 DOUB Y N 16 
QXX C8  C9  SING Y N 17 
QXX C13 C12 SING Y N 18 
QXX C9  C10 DOUB Y N 19 
QXX C12 CL  SING N N 20 
QXX C12 C11 DOUB Y N 21 
QXX C10 C11 SING Y N 22 
QXX N1  H1  SING N N 23 
QXX C4  H2  SING N N 24 
QXX C7  H3  SING N N 25 
QXX C7  H4  SING N N 26 
QXX C10 H5  SING N N 27 
QXX C13 H6  SING N N 28 
QXX C11 H7  SING N N 29 
QXX C9  H8  SING N N 30 
QXX C3  H9  SING N N 31 
QXX C2  H10 SING N N 32 
# 
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 
QXX SMILES           ACDLabs              12.01 "O=C(Nc1cnccc1C(F)(F)F)Cc1cccc(Cl)c1"                                                                       
QXX InChI            InChI                1.06  "InChI=1S/C14H10ClF3N2O/c15-10-3-1-2-9(6-10)7-13(21)20-12-8-19-5-4-11(12)14(16,17)18/h1-6,8H,7H2,(H,20,21)" 
QXX InChIKey         InChI                1.06  LTODPBLUNCYZHX-UHFFFAOYSA-N                                                                                 
QXX SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccncc1NC(=O)Cc2cccc(Cl)c2"                                                                       
QXX SMILES           CACTVS               3.385 "FC(F)(F)c1ccncc1NC(=O)Cc2cccc(Cl)c2"                                                                       
QXX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F"                                                                     
QXX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F"                                                                     
# 
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 
QXX "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-chlorophenyl)-N-[4-(trifluoromethyl)pyridin-3-yl]acetamide"     
QXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chlorophenyl)-~{N}-[4-(trifluoromethyl)pyridin-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 
QXX "Create component" 2023-08-21 RCSB 
QXX "Initial release"  2023-11-08 RCSB 
# 
