data_A1AR7
# 
_chem_comp.id                                    A1AR7 
_chem_comp.name                                  "N-(4-tert-butylphenyl)-2,2-dichloro-N-(5-chloropyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 Cl3 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                        371.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AR7 
_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        9BSF 
_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 
A1AR7 N1  N1  N  0 1 N N N N N N -10.114 -10.324 -18.905 0.452  0.498  -0.199 N1  A1AR7 1  
A1AR7 C4  C1  C  0 1 N N N N N N -10.340 -9.616  -16.515 2.557  1.788  -0.045 C4  A1AR7 2  
A1AR7 C5  C2  C  0 1 Y N N N N N -9.461  -9.158  -20.928 -1.571 0.180  1.083  C5  A1AR7 3  
A1AR7 C6  C3  C  0 1 Y N N N N N -9.561  -8.905  -22.285 -2.947 0.085  1.142  C6  A1AR7 4  
A1AR7 C7  C4  C  0 1 Y N N N N N -10.485 -9.586  -23.080 -3.700 0.203  -0.012 C7  A1AR7 5  
A1AR7 C8  C5  C  0 1 Y N N N N N -11.299 -10.530 -22.440 -3.078 0.418  -1.228 C8  A1AR7 6  
A1AR7 C10 C6  C  0 1 N N N N N N -10.581 -9.291  -24.592 -5.202 0.098  0.056  C10 A1AR7 7  
A1AR7 C13 C7  C  0 1 N N N N N N -10.742 -10.613 -25.358 -5.593 -1.272 0.614  C13 A1AR7 8  
A1AR7 C15 C8  C  0 1 Y N N N N N -7.270  -12.680 -18.286 1.854  -2.899 -0.127 C15 A1AR7 9  
A1AR7 C17 C9  C  0 1 Y N N N N N -9.979  -12.616 -17.912 2.132  -0.596 -1.557 C17 A1AR7 10 
A1AR7 C1  C10 C  0 1 Y N N N N N -9.363  -11.502 -18.499 1.220  -0.631 -0.510 C1  A1AR7 11 
A1AR7 C11 C11 C  0 1 N N N N N N -9.338  -8.581  -25.146 -5.749 1.196  0.969  C11 A1AR7 12 
A1AR7 C12 C12 C  0 1 N N N N N N -11.792 -8.386  -24.875 -5.789 0.263  -1.348 C12 A1AR7 13 
A1AR7 C14 C13 C  0 1 Y N N N N N -7.979  -11.555 -18.677 1.071  -1.808 0.218  C14 A1AR7 14 
A1AR7 C16 C14 C  0 1 Y N N N N N -7.954  -13.732 -17.719 2.749  -2.783 -1.176 C16 A1AR7 15 
A1AR7 C2  C15 C  0 1 Y N N N N N -10.289 -10.105 -20.320 -0.943 0.401  -0.136 C2  A1AR7 16 
A1AR7 C3  C16 C  0 1 N N N N N N -10.588 -9.404  -17.992 1.057  1.678  0.045  C3  A1AR7 17 
A1AR7 C9  C17 C  0 1 Y N N N N N -11.216 -10.800 -21.081 -1.702 0.514  -1.294 C9  A1AR7 18 
A1AR7 N2  N2  N  0 1 Y N N N N N -9.284  -13.699 -17.531 2.861  -1.655 -1.849 N2  A1AR7 19 
A1AR7 O1  O1  O  0 1 N N N N N N -11.211 -8.417  -18.357 0.394  2.651  0.337  O1  A1AR7 20 
A1AR7 CL3 CL1 CL 0 0 N N N N N N -5.545  -12.748 -18.512 1.718  -4.391 0.750  CL3 A1AR7 21 
A1AR7 H18 H1  H  0 1 N N N N N N -10.876 -10.301 -15.842 2.923  1.133  -0.836 H18 A1AR7 22 
A1AR7 H2  H4  H  0 1 N N N N N N -8.737  -8.619  -20.334 -0.984 0.087  1.984  H2  A1AR7 23 
A1AR7 H3  H5  H  0 1 N N N N N N -8.913  -8.168  -22.737 -3.437 -0.082 2.090  H3  A1AR7 24 
A1AR7 H4  H6  H  0 1 N N N N N N -12.023 -11.072 -23.030 -3.668 0.510  -2.128 H4  A1AR7 25 
A1AR7 H12 H7  H  0 1 N N N N N N -10.811 -10.407 -26.436 -5.175 -1.389 1.614  H12 A1AR7 26 
A1AR7 H14 H8  H  0 1 N N N N N N -9.872  -11.258 -25.163 -6.679 -1.348 0.663  H14 A1AR7 27 
A1AR7 H13 H9  H  0 1 N N N N N N -11.658 -11.122 -25.023 -5.202 -2.054 -0.037 H13 A1AR7 28 
A1AR7 H17 H10 H  0 1 N N N N N N -11.048 -12.602 -17.761 2.255  0.312  -2.128 H17 A1AR7 29 
A1AR7 H6  H11 H  0 1 N N N N N N -9.468  -8.400  -26.223 -5.471 2.172  0.572  H6  A1AR7 30 
A1AR7 H8  H12 H  0 1 N N N N N N -9.202  -7.621  -24.627 -6.836 1.120  1.018  H8  A1AR7 31 
A1AR7 H7  H13 H  0 1 N N N N N N -8.452  -9.213  -24.985 -5.332 1.079  1.969  H7  A1AR7 32 
A1AR7 H9  H14 H  0 1 N N N N N N -11.853 -8.181  -25.954 -5.399 -0.520 -1.999 H9  A1AR7 33 
A1AR7 H10 H15 H  0 1 N N N N N N -12.712 -8.891  -24.545 -6.875 0.187  -1.299 H10 A1AR7 34 
A1AR7 H11 H16 H  0 1 N N N N N N -11.677 -7.439  -24.328 -5.510 1.239  -1.746 H11 A1AR7 35 
A1AR7 H15 H17 H  0 1 N N N N N N -7.460  -10.718 -19.120 0.364  -1.870 1.032  H15 A1AR7 36 
A1AR7 H16 H18 H  0 1 N N N N N N -7.404  -14.611 -17.416 3.365  -3.628 -1.447 H16 A1AR7 37 
A1AR7 H5  H19 H  0 1 N N N N N N -11.861 -11.537 -20.626 -1.216 0.681  -2.244 H5  A1AR7 38 
A1AR7 CL1 CL2 CL 0 0 N Y N N N N -8.946  -9.248  -16.527 3.014  3.492  -0.416 CL1 A1AR7 39 
A1AR7 CL2 CL3 CL 0 0 N Y N N N N ?       ?       ?       3.291  1.298  1.528  CL2 A1AR7 40 
# 
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 
A1AR7 C1  N1  SING N N 1  
A1AR7 C1  C14 DOUB Y N 2  
A1AR7 C1  C17 SING Y N 3  
A1AR7 N1  C2  SING N N 4  
A1AR7 N1  C3  SING N N 5  
A1AR7 C2  C5  DOUB Y N 6  
A1AR7 C2  C9  SING Y N 7  
A1AR7 C3  C4  SING N N 8  
A1AR7 C3  O1  DOUB N N 9  
A1AR7 C5  C6  SING Y N 10 
A1AR7 C6  C7  DOUB Y N 11 
A1AR7 C7  C8  SING Y N 12 
A1AR7 C7  C10 SING N N 13 
A1AR7 C8  C9  DOUB Y N 14 
A1AR7 C10 C11 SING N N 15 
A1AR7 C10 C12 SING N N 16 
A1AR7 C10 C13 SING N N 17 
A1AR7 C14 C15 SING Y N 18 
A1AR7 C15 C16 DOUB Y N 19 
A1AR7 C15 CL3 SING N N 20 
A1AR7 C16 N2  SING Y N 21 
A1AR7 N2  C17 DOUB Y N 22 
A1AR7 C4  H18 SING N N 23 
A1AR7 C5  H2  SING N N 24 
A1AR7 C6  H3  SING N N 25 
A1AR7 C8  H4  SING N N 26 
A1AR7 C13 H12 SING N N 27 
A1AR7 C13 H14 SING N N 28 
A1AR7 C13 H13 SING N N 29 
A1AR7 C17 H17 SING N N 30 
A1AR7 C11 H6  SING N N 31 
A1AR7 C11 H8  SING N N 32 
A1AR7 C11 H7  SING N N 33 
A1AR7 C12 H9  SING N N 34 
A1AR7 C12 H10 SING N N 35 
A1AR7 C12 H11 SING N N 36 
A1AR7 C14 H15 SING N N 37 
A1AR7 C16 H16 SING N N 38 
A1AR7 C9  H5  SING N N 39 
A1AR7 C4  CL1 SING N N 40 
A1AR7 C4  CL2 SING N N 41 
# 
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 
A1AR7 SMILES           ACDLabs              12.01 "Clc1cc(cnc1)N(C(=O)C(Cl)Cl)c1ccc(cc1)C(C)(C)C"                                                            
A1AR7 InChI            InChI                1.06  "InChI=1S/C17H17Cl3N2O/c1-17(2,3)11-4-6-13(7-5-11)22(16(23)15(19)20)14-8-12(18)9-21-10-14/h4-10,15H,1-3H3" 
A1AR7 InChIKey         InChI                1.06  WRQUFRBJKCOZLU-UHFFFAOYSA-N                                                                                
A1AR7 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)N(c2cncc(Cl)c2)C(=O)C(Cl)Cl"                                                            
A1AR7 SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)N(c2cncc(Cl)c2)C(=O)C(Cl)Cl"                                                            
A1AR7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)N(c2cc(cnc2)Cl)C(=O)C(Cl)Cl"                                                            
A1AR7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)N(c2cc(cnc2)Cl)C(=O)C(Cl)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 
A1AR7 "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-tert-butylphenyl)-2,2-dichloro-N-(5-chloropyridin-3-yl)acetamide"                    
A1AR7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-~{tert}-butylphenyl)-2,2-bis(chloranyl)-~{N}-(5-chloranylpyridin-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 
A1AR7 "Create component" 2024-05-15 RCSB 
A1AR7 "Modify PCM"       2024-09-27 PDBE 
A1AR7 "Initial release"  2025-05-14 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1AR7 HIS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C4 NE2 ? ? 
2 A1AR7 CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C4 SG  ? ? 
# 
