data_A1AYO
# 
_chem_comp.id                                    A1AYO 
_chem_comp.name                                  "4-(4,5-dichloro-1H-imidazol-1-yl)aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 Cl2 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        228.078 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AYO 
_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        7HBA 
_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 
A1AYO C2  C1  C  0 1 Y N N N N N 9.579  32.576 24.247 3.302  0.942  -0.749 C2  A1AYO 1  
A1AYO C3  C2  C  0 1 Y N N N N N 8.247  32.443 24.593 1.949  1.215  -0.707 C3  A1AYO 2  
A1AYO C5  C3  C  0 1 Y N N N N N 5.197  32.630 24.657 -0.838 1.937  0.344  C5  A1AYO 3  
A1AYO N1  N1  N  0 1 N N N N N N 11.376 32.227 22.681 5.192  -0.383 -0.043 N1  A1AYO 4  
A1AYO C6  C4  C  0 1 Y N N N N N 3.942  30.915 24.432 -2.439 0.512  0.076  C6  A1AYO 5  
A1AYO C4  C5  C  0 1 Y N N N N N 7.369  31.816 23.731 1.110  0.445  0.086  C4  A1AYO 6  
A1AYO C1  C6  C  0 1 Y N N N N N 10.051 32.093 23.027 3.822  -0.107 -0.002 C1  A1AYO 7  
A1AYO C7  C7  C  0 1 Y N N N N N 5.202  30.572 23.941 -1.286 -0.179 -0.038 C7  A1AYO 8  
A1AYO C8  C8  C  0 1 Y N N N N N 7.816  31.340 22.514 1.630  -0.600 0.837  C8  A1AYO 9  
A1AYO C9  C9  C  0 1 Y N N N N N 9.147  31.471 22.166 2.981  -0.881 0.788  C9  A1AYO 10 
A1AYO N2  N2  N  0 1 Y N N N N N 5.993  31.689 24.089 -0.266 0.723  0.129  N2  A1AYO 11 
A1AYO N3  N3  N  0 1 Y N N N N N 3.980  32.183 24.860 -2.135 1.797  0.313  N3  A1AYO 12 
A1AYO CL1 CL1 CL 0 0 N N N N N N 2.525  29.955 24.519 -4.039 -0.150 -0.053 CL1 A1AYO 13 
A1AYO CL2 CL2 CL 0 0 N N N N N N 5.700  29.090 23.282 -1.124 -1.881 -0.336 CL2 A1AYO 14 
A1AYO H3  H1  H  0 1 N N N N N N 10.262 33.060 24.930 3.955  1.541  -1.366 H3  A1AYO 15 
A1AYO H4  H2  H  0 1 N N N N N N 7.893  32.829 25.537 1.544  2.028  -1.291 H4  A1AYO 16 
A1AYO H5  H3  H  0 1 N N N N N N 5.526  33.627 24.911 -0.308 2.862  0.517  H5  A1AYO 17 
A1AYO H2  H4  H  0 1 N N N N N N 11.528 31.825 21.778 5.779  0.158  -0.594 H2  A1AYO 18 
A1AYO H1  H5  H  0 1 N N N N N N 11.618 33.197 22.658 5.555  -1.116 0.479  H1  A1AYO 19 
A1AYO H6  H6  H  0 1 N N N N N N 7.125  30.865 21.834 0.976  -1.199 1.455  H6  A1AYO 20 
A1AYO H7  H7  H  0 1 N N N N N N 9.491  31.087 21.217 3.385  -1.696 1.369  H7  A1AYO 21 
# 
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 
A1AYO N1 C1  SING N N 1  
A1AYO C1 C2  DOUB Y N 2  
A1AYO C2 C3  SING Y N 3  
A1AYO C3 C4  DOUB Y N 4  
A1AYO C4 N2  SING N N 5  
A1AYO N2 C5  SING Y N 6  
A1AYO C5 N3  DOUB Y N 7  
A1AYO N3 C6  SING Y N 8  
A1AYO C6 CL1 SING N N 9  
A1AYO C6 C7  DOUB Y N 10 
A1AYO C7 CL2 SING N N 11 
A1AYO C4 C8  SING Y N 12 
A1AYO C8 C9  DOUB Y N 13 
A1AYO C1 C9  SING Y N 14 
A1AYO N2 C7  SING Y N 15 
A1AYO C2 H3  SING N N 16 
A1AYO C3 H4  SING N N 17 
A1AYO C5 H5  SING N N 18 
A1AYO N1 H2  SING N N 19 
A1AYO N1 H1  SING N N 20 
A1AYO C8 H6  SING N N 21 
A1AYO C9 H7  SING N N 22 
# 
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 
A1AYO SMILES           ACDLabs              12.01 "Nc1ccc(cc1)n1cnc(Cl)c1Cl"                                            
A1AYO InChI            InChI                1.06  "InChI=1S/C9H7Cl2N3/c10-8-9(11)14(5-13-8)7-3-1-6(12)2-4-7/h1-5H,12H2" 
A1AYO InChIKey         InChI                1.06  BPNGSEJDRLWEPM-UHFFFAOYSA-N                                           
A1AYO SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(cc1)n2cnc(Cl)c2Cl"                                            
A1AYO SMILES           CACTVS               3.385 "Nc1ccc(cc1)n2cnc(Cl)c2Cl"                                            
A1AYO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N)n2cnc(c2Cl)Cl"                                            
A1AYO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N)n2cnc(c2Cl)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 
A1AYO "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4,5-dichloro-1H-imidazol-1-yl)aniline"   
A1AYO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[4,5-bis(chloranyl)imidazol-1-yl]aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AYO "Create component" 2024-07-11 RCSB 
A1AYO "Initial release"  2025-03-26 RCSB 
# 
