data_A1B7T
# 
_chem_comp.id                                    A1B7T 
_chem_comp.name                                  "N-[(2,3-dichlorophenyl)methyl]-3,5-difluoro-N-[(pyridin-3-yl)methyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 Cl2 F2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-04 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        407.241 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B7T 
_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        9O0Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1B7T C4   C1  C  0 1 Y N N N N N 34.839 15.634 9.989  4.813  0.695  0.635  C4   A1B7T 1  
A1B7T C5   C2  C  0 1 Y N N N N N 36.050 15.716 9.349  3.941  -0.138 -0.040 C5   A1B7T 2  
A1B7T C6   C3  C  0 1 Y N N N N N 36.694 16.947 9.308  2.701  0.345  -0.459 C6   A1B7T 3  
A1B7T C7   C4  C  0 1 Y N N N N N 36.110 18.056 9.914  2.348  1.669  -0.193 C7   A1B7T 4  
A1B7T C8   C5  C  0 1 N N N N N N 37.969 17.065 8.541  1.765  -0.541 -1.182 C8   A1B7T 5  
A1B7T C13  C6  C  0 1 Y N N N N N 41.167 16.630 11.945 0.418  -3.822 -0.845 C13  A1B7T 6  
A1B7T C15  C7  C  0 1 Y N N N N N 41.375 14.287 12.238 -0.612 -5.008 0.953  C15  A1B7T 7  
A1B7T C17  C8  C  0 1 Y N N N N N 39.620 15.106 11.036 -1.411 -2.921 0.396  C17  A1B7T 8  
A1B7T C20  C9  C  0 1 Y N N N N N 41.983 19.380 9.254  -1.207 1.736  -1.623 C20  A1B7T 9  
A1B7T C21  C10 C  0 1 Y N N N N N 42.522 20.647 9.373  -2.330 2.356  -2.140 C21  A1B7T 10 
A1B7T C22  C11 C  0 1 Y N N N N N 41.900 21.725 8.781  -3.524 2.317  -1.444 C22  A1B7T 11 
A1B7T C24  C12 C  0 1 Y N N N N N 40.190 20.256 7.939  -2.473 1.028  0.282  C24  A1B7T 12 
A1B7T F1   F1  F  0 1 N N N N N N 34.311 18.991 11.094 2.887  3.775  0.741  F1   A1B7T 13 
A1B7T C2   C13 C  0 1 Y N N N N N 34.895 17.896 10.535 3.227  2.494  0.483  C2   A1B7T 14 
A1B7T C3   C14 C  0 1 Y N N N N N 34.224 16.701 10.597 4.455  2.007  0.901  C3   A1B7T 15 
A1B7T O9   O1  O  0 1 N N N N N N 37.983 16.762 7.361  2.171  -1.249 -2.083 O9   A1B7T 16 
A1B7T N10  N1  N  0 1 N N N N N N 39.077 17.476 9.178  0.461  -0.565 -0.843 N10  A1B7T 17 
A1B7T C11  C15 C  0 1 N N N N N N 39.202 17.554 10.636 -0.439 -1.542 -1.460 C11  A1B7T 18 
A1B7T C12  C16 C  0 1 Y N N N N N 40.018 16.419 11.208 -0.480 -2.790 -0.616 C12  A1B7T 19 
A1B7T C14  C17 C  0 1 Y N N N N N 41.861 15.554 12.470 0.344  -4.951 -0.044 C14  A1B7T 20 
A1B7T N16  N2  N  0 1 Y N N N N N 40.272 14.045 11.533 -1.446 -4.005 1.146  N16  A1B7T 21 
A1B7T C18  C18 C  0 1 N N N N N N 40.290 17.753 8.406  -0.057 0.387  0.143  C18  A1B7T 22 
A1B7T C19  C19 C  0 1 Y N N N N N 40.811 19.162 8.535  -1.278 1.072  -0.413 C19  A1B7T 23 
A1B7T C23  C20 C  0 1 Y N N N N N 40.739 21.525 8.066  -3.595 1.658  -0.230 C23  A1B7T 24 
A1B7T CL25 CL1 CL 0 0 N N N N N N 38.737 20.018 7.019  -2.562 0.200  1.805  CL25 A1B7T 25 
A1B7T CL26 CL2 CL 0 0 N N N N N N 39.959 22.889 7.387  -5.095 1.603  0.642  CL26 A1B7T 26 
A1B7T F27  F2  F  0 1 N N N N N N 34.211 14.429 10.017 6.014  0.228  1.042  F27  A1B7T 27 
A1B7T H1   H1  H  0 1 N N N N N N 36.492 14.845 8.888  4.220  -1.162 -0.243 H1   A1B7T 28 
A1B7T H2   H2  H  0 1 N N N N N N 36.600 19.018 9.896  1.390  2.049  -0.516 H2   A1B7T 29 
A1B7T H3   H3  H  0 1 N N N N N N 41.524 17.636 12.112 1.154  -3.750 -1.632 H3   A1B7T 30 
A1B7T H4   H4  H  0 1 N N N N N N 41.916 13.447 12.649 -0.676 -5.884 1.582  H4   A1B7T 31 
A1B7T H5   H5  H  0 1 N N N N N N 38.723 14.923 10.463 -2.114 -2.121 0.581  H5   A1B7T 32 
A1B7T H6   H6  H  0 1 N N N N N N 42.479 18.545 9.727  -0.275 1.767  -2.168 H6   A1B7T 33 
A1B7T H7   H7  H  0 1 N N N N N N 43.434 20.793 9.932  -2.275 2.871  -3.087 H7   A1B7T 34 
A1B7T H8   H8  H  0 1 N N N N N N 42.318 22.716 8.876  -4.400 2.802  -1.847 H8   A1B7T 35 
A1B7T H9   H9  H  0 1 N N N N N N 33.270 16.605 11.094 5.137  2.653  1.433  H9   A1B7T 36 
A1B7T H10  H10 H  0 1 N N N N N N 39.688 18.505 10.898 -1.441 -1.119 -1.531 H10  A1B7T 37 
A1B7T H11  H11 H  0 1 N N N N N N 38.195 17.523 11.079 -0.078 -1.790 -2.458 H11  A1B7T 38 
A1B7T H12  H12 H  0 1 N N N N N N 42.761 15.704 13.047 1.024  -5.776 -0.197 H12  A1B7T 39 
A1B7T H13  H13 H  0 1 N N N N N N 40.071 17.564 7.345  -0.323 -0.144 1.057  H13  A1B7T 40 
A1B7T H14  H14 H  0 1 N N N N N N 41.077 17.064 8.746  0.708  1.132  0.365  H14  A1B7T 41 
# 
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 
A1B7T CL25 C24 SING N N 1  
A1B7T O9   C8  DOUB N N 2  
A1B7T CL26 C23 SING N N 3  
A1B7T C24  C23 DOUB Y N 4  
A1B7T C24  C19 SING Y N 5  
A1B7T C23  C22 SING Y N 6  
A1B7T C18  C19 SING N N 7  
A1B7T C18  N10 SING N N 8  
A1B7T C19  C20 DOUB Y N 9  
A1B7T C8   N10 SING N N 10 
A1B7T C8   C6  SING N N 11 
A1B7T C22  C21 DOUB Y N 12 
A1B7T N10  C11 SING N N 13 
A1B7T C20  C21 SING Y N 14 
A1B7T C6   C5  DOUB Y N 15 
A1B7T C6   C7  SING Y N 16 
A1B7T C5   C4  SING Y N 17 
A1B7T C7   C2  DOUB Y N 18 
A1B7T C4   F27 SING N N 19 
A1B7T C4   C3  DOUB Y N 20 
A1B7T C2   C3  SING Y N 21 
A1B7T C2   F1  SING N N 22 
A1B7T C11  C12 SING N N 23 
A1B7T C17  C12 DOUB Y N 24 
A1B7T C17  N16 SING Y N 25 
A1B7T C12  C13 SING Y N 26 
A1B7T N16  C15 DOUB Y N 27 
A1B7T C13  C14 DOUB Y N 28 
A1B7T C15  C14 SING Y N 29 
A1B7T C5   H1  SING N N 30 
A1B7T C7   H2  SING N N 31 
A1B7T C13  H3  SING N N 32 
A1B7T C15  H4  SING N N 33 
A1B7T C17  H5  SING N N 34 
A1B7T C20  H6  SING N N 35 
A1B7T C21  H7  SING N N 36 
A1B7T C22  H8  SING N N 37 
A1B7T C3   H9  SING N N 38 
A1B7T C11  H10 SING N N 39 
A1B7T C11  H11 SING N N 40 
A1B7T C14  H12 SING N N 41 
A1B7T C18  H13 SING N N 42 
A1B7T C18  H14 SING N N 43 
# 
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 
A1B7T SMILES           ACDLabs              14.52   "Fc1cc(cc(F)c1)C(=O)N(Cc1cccc(Cl)c1Cl)Cc1cccnc1"                                                                           
A1B7T InChI            InChI                1.06    "InChI=1S/C20H14Cl2F2N2O/c21-18-5-1-4-14(19(18)22)12-26(11-13-3-2-6-25-10-13)20(27)15-7-16(23)9-17(24)8-15/h1-10H,11-12H2" 
A1B7T InChIKey         InChI                1.06    RDIHBIADEXQZSH-UHFFFAOYSA-N                                                                                                
A1B7T SMILES_CANONICAL CACTVS               3.385   "Fc1cc(F)cc(c1)C(=O)N(Cc2cccnc2)Cc3cccc(Cl)c3Cl"                                                                           
A1B7T SMILES           CACTVS               3.385   "Fc1cc(F)cc(c1)C(=O)N(Cc2cccnc2)Cc3cccc(Cl)c3Cl"                                                                           
A1B7T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Cl)Cl)CN(Cc2cccnc2)C(=O)c3cc(cc(c3)F)F"                                                                       
A1B7T SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(c(c(c1)Cl)Cl)CN(Cc2cccnc2)C(=O)c3cc(cc(c3)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 
A1B7T "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(2,3-dichlorophenyl)methyl]-3,5-difluoro-N-[(pyridin-3-yl)methyl]benzamide"                 
A1B7T "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[[2,3-bis(chloranyl)phenyl]methyl]-3,5-bis(fluoranyl)-~{N}-(pyridin-3-ylmethyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B7T "Create component" 2025-04-04 RCSB 
A1B7T "Initial release"  2025-05-21 RCSB 
# 
