data_A1AR9
# 
_chem_comp.id                                    A1AR9 
_chem_comp.name                                  "N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-2-fluoroacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H13 Cl2 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-15 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        375.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AR9 
_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        9BSI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AR9 N1  N1  N  0 1 N N N N N N -13.079 -12.340 -17.221 1.823  -1.160 -0.063 N1  A1AR9 1  
A1AR9 C4  C1  C  0 1 N N N N N N -12.854 -9.824  -17.183 3.877  -1.659 1.223  C4  A1AR9 2  
A1AR9 C5  C2  C  0 1 Y N N N N N -10.718 -12.877 -17.885 -0.512 -0.561 0.043  C5  A1AR9 3  
A1AR9 C6  C3  C  0 1 Y N N N N N -9.751  -13.114 -18.886 -1.839 -0.818 -0.294 C6  A1AR9 4  
A1AR9 C7  C4  C  0 1 Y N N N N N -10.119 -13.036 -20.234 -2.155 -1.933 -1.067 C7  A1AR9 5  
A1AR9 C8  C5  C  0 1 Y N N N N N -11.432 -12.737 -20.581 -1.154 -2.780 -1.498 C8  A1AR9 6  
A1AR9 C10 C6  C  0 1 Y N N N N N -8.342  -13.430 -18.529 -2.914 0.094  0.171  C10 A1AR9 7  
A1AR9 C13 C7  C  0 1 Y N N N N N -5.681  -13.966 -17.790 -4.918 1.797  1.039  C13 A1AR9 8  
A1AR9 C15 C8  C  0 1 Y N N N N N -7.552  -14.329 -19.262 -2.598 1.212  0.941  C15 A1AR9 9  
A1AR9 C17 C9  C  0 1 Y N N N N N -15.133 -15.436 -16.701 3.496  2.101  -0.353 C17 A1AR9 10 
A1AR9 C1  C10 C  0 1 Y N N N N N -13.765 -13.488 -16.635 2.480  -0.045 -0.597 C1  A1AR9 11 
A1AR9 C11 C11 C  0 1 Y N N N N N -7.769  -12.799 -17.424 -4.241 -0.162 -0.165 C11 A1AR9 12 
A1AR9 C12 C12 C  0 1 Y N N N N N -6.462  -13.071 -17.077 -5.238 0.691  0.270  C12 A1AR9 13 
A1AR9 C14 C13 C  0 1 Y N N N N N -6.236  -14.591 -18.889 -3.601 2.057  1.370  C14 A1AR9 14 
A1AR9 C16 C14 C  0 1 Y N N N N N -14.516 -14.391 -17.377 2.847  1.018  0.223  C16 A1AR9 15 
A1AR9 C18 C15 C  0 1 Y N N N N N -15.005 -15.555 -15.335 3.754  2.088  -1.712 C18 A1AR9 16 
A1AR9 C19 C16 C  0 1 Y N N N N N -13.677 -13.698 -15.257 2.783  0.013  -1.952 C19 A1AR9 17 
A1AR9 C2  C17 C  0 1 Y N N N N N -12.038 -12.567 -18.234 0.488  -1.414 -0.398 C2  A1AR9 18 
A1AR9 C3  C18 C  0 1 N N N N N N -13.502 -11.100 -16.749 2.479  -1.993 0.770  C3  A1AR9 19 
A1AR9 C9  C19 C  0 1 Y N N N N N -12.380 -12.510 -19.591 0.163  -2.527 -1.165 C9  A1AR9 20 
A1AR9 F1  F1  F  0 1 N N N N N N -12.693 -9.680  -18.499 4.332  -2.650 2.099  F1  A1AR9 21 
A1AR9 N2  N2  N  0 1 Y N N N N N -14.279 -14.703 -14.604 3.396  1.062  -2.460 N2  A1AR9 22 
A1AR9 O1  O1  O  0 1 N N N N N N -14.368 -11.012 -15.879 1.944  -3.011 1.155  O1  A1AR9 23 
A1AR9 CL1 CL1 CL 0 0 N N N N N N -5.833  -12.245 -15.684 -6.893 0.374  -0.147 CL1 A1AR9 24 
A1AR9 CL2 CL2 CL 0 0 N N N N N N -16.080 -16.602 -17.567 3.971  3.458  0.619  CL2 A1AR9 25 
A1AR9 H1  H1  H  0 1 N N N N N N -13.475 -8.990  -16.824 4.537  -1.607 0.358  H1  A1AR9 26 
A1AR9 H2  H2  H  0 1 N N N N N N -11.861 -9.771  -16.712 3.872  -0.696 1.735  H2  A1AR9 27 
A1AR9 H3  H3  H  0 1 N N N N N N -10.438 -12.935 -16.844 -0.263 0.301  0.643  H3  A1AR9 28 
A1AR9 H4  H4  H  0 1 N N N N N N -9.383  -13.208 -21.005 -3.183 -2.134 -1.329 H4  A1AR9 29 
A1AR9 H5  H5  H  0 1 N N N N N N -11.715 -12.681 -21.622 -1.401 -3.644 -2.098 H5  A1AR9 30 
A1AR9 H8  H6  H  0 1 N N N N N N -4.663  -14.170 -17.493 -5.700 2.461  1.377  H8  A1AR9 31 
A1AR9 H10 H7  H  0 1 N N N N N N -7.970  -14.824 -20.126 -1.570 1.417  1.200  H10 A1AR9 32 
A1AR9 H7  H8  H  0 1 N N N N N N -8.348  -12.098 -16.841 -4.491 -1.024 -0.765 H7  A1AR9 33 
A1AR9 H9  H9  H  0 1 N N N N N N -5.645  -15.289 -19.464 -3.357 2.922  1.970  H9  A1AR9 34 
A1AR9 H11 H10 H  0 1 N N N N N N -14.617 -14.284 -18.447 2.633  1.000  1.281  H11 A1AR9 35 
A1AR9 H12 H11 H  0 1 N N N N N N -15.511 -16.368 -14.835 4.254  2.930  -2.167 H12 A1AR9 36 
A1AR9 H13 H12 H  0 1 N N N N N N -13.085 -13.005 -14.679 2.509  -0.810 -2.596 H13 A1AR9 37 
A1AR9 H6  H13 H  0 1 N N N N N N -13.398 -12.286 -19.873 0.942  -3.193 -1.504 H6  A1AR9 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 
A1AR9 C1  N1  SING N N 1  
A1AR9 C1  C16 DOUB Y N 2  
A1AR9 C1  C19 SING Y N 3  
A1AR9 N1  C2  SING N N 4  
A1AR9 N1  C3  SING N N 5  
A1AR9 C2  C5  DOUB Y N 6  
A1AR9 C2  C9  SING Y N 7  
A1AR9 C3  C4  SING N N 8  
A1AR9 C3  O1  DOUB N N 9  
A1AR9 C4  F1  SING N N 10 
A1AR9 C5  C6  SING Y N 11 
A1AR9 C6  C7  DOUB Y N 12 
A1AR9 C6  C10 SING N N 13 
A1AR9 C7  C8  SING Y N 14 
A1AR9 C8  C9  DOUB Y N 15 
A1AR9 C10 C11 DOUB Y N 16 
A1AR9 C10 C15 SING Y N 17 
A1AR9 C11 C12 SING Y N 18 
A1AR9 C12 C13 DOUB Y N 19 
A1AR9 C12 CL1 SING N N 20 
A1AR9 C13 C14 SING Y N 21 
A1AR9 C14 C15 DOUB Y N 22 
A1AR9 C16 C17 SING Y N 23 
A1AR9 C17 C18 DOUB Y N 24 
A1AR9 C17 CL2 SING N N 25 
A1AR9 C18 N2  SING Y N 26 
A1AR9 N2  C19 DOUB Y N 27 
A1AR9 C4  H1  SING N N 28 
A1AR9 C4  H2  SING N N 29 
A1AR9 C5  H3  SING N N 30 
A1AR9 C7  H4  SING N N 31 
A1AR9 C8  H5  SING N N 32 
A1AR9 C13 H8  SING N N 33 
A1AR9 C15 H10 SING N N 34 
A1AR9 C11 H7  SING N N 35 
A1AR9 C14 H9  SING N N 36 
A1AR9 C16 H11 SING N N 37 
A1AR9 C18 H12 SING N N 38 
A1AR9 C19 H13 SING N N 39 
A1AR9 C9  H6  SING N N 40 
# 
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 
A1AR9 SMILES           ACDLabs              12.01 "Clc1cc(cnc1)N(C(=O)CF)c1cc(ccc1)c1cccc(Cl)c1"                                                                        
A1AR9 InChI            InChI                1.06  "InChI=1S/C19H13Cl2FN2O/c20-15-5-1-3-13(7-15)14-4-2-6-17(8-14)24(19(25)10-22)18-9-16(21)11-23-12-18/h1-9,11-12H,10H2" 
A1AR9 InChIKey         InChI                1.06  SDDYMGGGFFSDQI-UHFFFAOYSA-N                                                                                           
A1AR9 SMILES_CANONICAL CACTVS               3.385 "FCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3"                                                                        
A1AR9 SMILES           CACTVS               3.385 "FCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3"                                                                        
A1AR9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)CF)c3cccc(c3)Cl"                                                                      
A1AR9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)CF)c3cccc(c3)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 
A1AR9 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-2-fluoroacetamide"     
A1AR9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(5-chloranylpyridin-3-yl)-~{N}-[3-(3-chlorophenyl)phenyl]-2-fluoranyl-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 
A1AR9 "Create component" 2024-05-15 RCSB 
A1AR9 "Modify PCM"       2024-09-27 PDBE 
A1AR9 "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AR9 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C4 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
