data_A1AR5
# 
_chem_comp.id                                    A1AR5 
_chem_comp.name                                  "2,2-dichloro-N-(5-chloropyridin-3-yl)-N-phenylacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 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                        315.582 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AR5 
_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        9BSA 
_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 
A1AR5 C10  C1  C  0 1 Y N N N N N -10.456 -9.453  -20.522 -1.065 1.202  0.112  C10  A1AR5 1  
A1AR5 C13  C2  C  0 1 Y N N N N N -10.703 -8.773  -23.209 -2.862 3.253  -0.357 C13  A1AR5 2  
A1AR5 C15  C3  C  0 1 Y N N N N N -9.526  -8.606  -21.122 -2.140 1.395  0.970  C15  A1AR5 3  
A1AR5 C01  C4  C  0 1 Y N N N N N -7.709  -12.354 -18.216 3.487  -0.009 -0.133 C01  A1AR5 4  
A1AR5 C02  C5  C  0 1 Y N N N N N -8.590  -13.354 -17.809 3.859  1.069  0.650  C02  A1AR5 5  
A1AR5 C04  C6  C  0 1 Y N N N N N -10.427 -12.041 -18.252 1.669  1.509  1.215  C04  A1AR5 6  
A1AR5 C05  C7  C  0 1 Y N N N N N -9.617  -10.995 -18.690 1.216  0.448  0.441  C05  A1AR5 7  
A1AR5 C06  C8  C  0 1 Y N N N N N -8.229  -11.141 -18.673 2.143  -0.332 -0.244 C06  A1AR5 8  
A1AR5 C09  C9  C  0 1 N N N N N N -10.648 -8.805  -18.091 -0.592 -1.098 0.498  C09  A1AR5 9  
A1AR5 C11  C10 C  0 1 Y N N N N N -11.514 -9.962  -21.268 -0.894 2.041  -0.982 C11  A1AR5 10 
A1AR5 C12  C11 C  0 1 Y N N N N N -11.633 -9.617  -22.612 -1.793 3.064  -1.213 C12  A1AR5 11 
A1AR5 C14  C12 C  0 1 Y N N N N N -9.644  -8.264  -22.466 -3.035 2.420  0.733  C14  A1AR5 12 
A1AR5 C16  C13 C  0 1 N N N N N N -10.381 -9.079  -16.602 -2.063 -1.404 0.380  C16  A1AR5 13 
A1AR5 N03  N1  N  0 1 Y N N N N N -9.905  -13.180 -17.830 2.956  1.785  1.290  N03  A1AR5 14 
A1AR5 N08  N2  N  0 1 N N N N N N -10.252 -9.764  -19.118 -0.153 0.168  0.352  N08  A1AR5 15 
A1AR5 O17  O1  O  0 1 N N N N N N -11.168 -7.785  -18.419 0.197  -1.992 0.724  O17  A1AR5 16 
A1AR5 CL07 CL1 CL 0 0 N N N N N N -5.934  -12.621 -18.168 4.687  -0.942 -0.971 CL07 A1AR5 17 
A1AR5 H131 H1  H  0 0 N N N N N N -10.804 -8.512  -24.252 -3.563 4.054  -0.539 H131 A1AR5 18 
A1AR5 H151 H2  H  0 0 N N N N N N -8.707  -8.212  -20.539 -2.276 0.744  1.821  H151 A1AR5 19 
A1AR5 H021 H3  H  0 0 N N N N N N -8.191  -14.297 -17.467 4.904  1.328  0.738  H021 A1AR5 20 
A1AR5 H041 H4  H  0 0 N N N N N N -11.500 -11.919 -18.257 0.959  2.121  1.751  H041 A1AR5 21 
A1AR5 H061 H5  H  0 0 N N N N N N -7.579  -10.343 -19.002 1.824  -1.168 -0.849 H061 A1AR5 22 
A1AR5 H111 H6  H  0 0 N N N N N N -12.237 -10.619 -20.809 -0.059 1.894  -1.650 H111 A1AR5 23 
A1AR5 H121 H7  H  0 0 N N N N N N -12.454 -10.008 -23.195 -1.660 3.716  -2.063 H121 A1AR5 24 
A1AR5 H141 H8  H  0 0 N N N N N N -8.920  -7.609  -22.927 -3.871 2.570  1.400  H141 A1AR5 25 
A1AR5 H1   H9  H  0 1 N N N N N N -10.981 -9.718  -15.938 -2.597 -0.945 1.212  H1   A1AR5 26 
A1AR5 CL1  CL2 CL 0 0 N Y N N N N -8.972  -8.796  -16.569 -2.691 -0.742 -1.175 CL1  A1AR5 27 
A1AR5 CL2  CL3 CL 0 0 N Y N N N N ?       ?       ?       -2.311 -3.189 0.417  CL2  A1AR5 28 
# 
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 
A1AR5 C01 C02  DOUB Y N 1  
A1AR5 C02 N03  SING Y N 2  
A1AR5 N03 C04  DOUB Y N 3  
A1AR5 C04 C05  SING Y N 4  
A1AR5 C05 C06  DOUB Y N 5  
A1AR5 C06 C01  SING Y N 6  
A1AR5 C01 CL07 SING N N 7  
A1AR5 C05 N08  SING N N 8  
A1AR5 N08 C09  SING N N 9  
A1AR5 N08 C10  SING N N 10 
A1AR5 C10 C11  DOUB Y N 11 
A1AR5 C11 C12  SING Y N 12 
A1AR5 C12 C13  DOUB Y N 13 
A1AR5 C13 C14  SING Y N 14 
A1AR5 C14 C15  DOUB Y N 15 
A1AR5 C15 C10  SING Y N 16 
A1AR5 C09 C16  SING N N 17 
A1AR5 C09 O17  DOUB N N 18 
A1AR5 C13 H131 SING N N 19 
A1AR5 C15 H151 SING N N 20 
A1AR5 C02 H021 SING N N 21 
A1AR5 C04 H041 SING N N 22 
A1AR5 C06 H061 SING N N 23 
A1AR5 C11 H111 SING N N 24 
A1AR5 C12 H121 SING N N 25 
A1AR5 C14 H141 SING N N 26 
A1AR5 C16 H1   SING N N 27 
A1AR5 C16 CL1  SING N N 28 
A1AR5 C16 CL2  SING N N 29 
# 
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 
A1AR5 SMILES           ACDLabs              12.01 "Clc1cc(cnc1)N(C(=O)C(Cl)Cl)c1ccccc1"                                                 
A1AR5 InChI            InChI                1.06  "InChI=1S/C13H9Cl3N2O/c14-9-6-11(8-17-7-9)18(13(19)12(15)16)10-4-2-1-3-5-10/h1-8,12H" 
A1AR5 InChIKey         InChI                1.06  ZQXHOKOBTZIKQF-UHFFFAOYSA-N                                                           
A1AR5 SMILES_CANONICAL CACTVS               3.385 "ClC(Cl)C(=O)N(c1ccccc1)c2cncc(Cl)c2"                                                 
A1AR5 SMILES           CACTVS               3.385 "ClC(Cl)C(=O)N(c1ccccc1)c2cncc(Cl)c2"                                                 
A1AR5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)N(c2cc(cnc2)Cl)C(=O)C(Cl)Cl"                                               
A1AR5 SMILES           "OpenEye OEToolkits" 2.0.7 "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 
A1AR5 "SYSTEMATIC NAME" ACDLabs              12.01 "2,2-dichloro-N-(5-chloropyridin-3-yl)-N-phenylacetamide"                  
A1AR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,2-bis(chloranyl)-~{N}-(5-chloranylpyridin-3-yl)-~{N}-phenyl-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 
A1AR5 "Create component" 2024-05-15 RCSB 
A1AR5 "Modify PCM"       2024-09-27 PDBE 
A1AR5 "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 A1AR5 HIS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C16 NE2 ? ? 
2 A1AR5 CYS None "Covalent chemical modification" "Amino-acid side chain" "Any position" C16 SG  ? ? 
# 
