data_A1IKN
# 
_chem_comp.id                                    A1IKN 
_chem_comp.name                                  "3-(3-bromanyl-4-methyl-phenyl)-2-pyridin-3-yl-1,2-dihydrobenzimidazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H14 Br N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-12 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        364.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKN 
_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        9GFA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IKN C1  C1  C  0 1 N N N N N N 20.124 21.500 4.149  3.920  1.158  1.669  C1  A1IKN 1  
A1IKN C2  C2  C  0 1 Y N N N N N 19.282 21.666 2.952  2.532  0.711  1.288  C2  A1IKN 2  
A1IKN C3  C3  C  0 1 Y N N N N N 18.178 22.512 2.981  1.450  1.087  2.063  C3  A1IKN 3  
A1IKN C4  C4  C  0 1 Y N N N N N 17.400 22.711 1.867  0.176  0.679  1.717  C4  A1IKN 4  
A1IKN C5  C5  C  0 1 Y N N N N N 17.593 21.901 0.762  -0.017 -0.109 0.590  C5  A1IKN 5  
A1IKN C6  C6  C  0 1 Y N N N N N 16.700 23.130 -1.299 -2.344 0.284  -0.155 C6  A1IKN 6  
A1IKN C7  C7  C  0 1 Y N N N N N 17.810 24.024 -1.636 -2.277 1.756  -0.274 C7  A1IKN 7  
A1IKN C8  C8  C  0 1 Y N N N N N 17.507 25.280 -2.150 -3.448 2.516  -0.370 C8  A1IKN 8  
A1IKN C9  C9  C  0 1 Y N N N N N 18.535 26.148 -2.467 -3.331 3.892  -0.473 C9  A1IKN 9  
A1IKN C11 C10 C  0 1 Y N N N N N 19.152 23.682 -1.514 -1.045 2.412  -0.287 C11 A1IKN 10 
A1IKN C12 C11 C  0 1 Y N N N N N 14.838 22.085 -1.469 -3.119 -1.753 -0.189 C12 A1IKN 11 
A1IKN C14 C12 C  0 1 Y N N N N N 13.024 20.608 -1.054 -3.283 -4.141 -0.016 C14 A1IKN 12 
A1IKN C16 C13 C  0 1 Y N N N N N 14.967 20.478 0.374  -1.206 -3.056 0.510  C16 A1IKN 13 
A1IKN C18 C14 C  0 1 Y N N N N N 18.689 21.064 0.700  1.071  -0.484 -0.186 C18 A1IKN 14 
A1IKN C19 C15 C  0 1 Y N N N N N 19.499 20.957 1.801  2.342  -0.069 0.162  C19 A1IKN 15 
A1IKN N1  N1  N  0 1 Y N N N N N 16.756 22.105 -0.375 -1.308 -0.524 0.237  N1  A1IKN 16 
A1IKN C10 C16 C  0 1 Y N N N N N 19.826 25.727 -2.291 -2.072 4.465  -0.479 C10 A1IKN 17 
A1IKN N2  N2  N  0 1 Y N N N N N 20.156 24.517 -1.810 -0.985 3.723  -0.392 N2  A1IKN 18 
A1IKN N3  N3  N  0 1 Y N N N N N 15.622 23.078 -2.047 -3.404 -0.445 -0.403 N3  A1IKN 19 
A1IKN C13 C17 C  0 1 Y N N N N N 13.559 21.637 -1.798 -3.867 -2.929 -0.303 C13 A1IKN 20 
A1IKN C15 C18 C  0 1 Y N N N N N 13.697 20.054 0.037  -1.960 -4.205 0.400  C15 A1IKN 21 
A1IKN C17 C19 C  0 1 Y N N N N N 15.495 21.529 -0.373 -1.775 -1.825 0.219  C17 A1IKN 22 
A1IKN BR1 BR1 BR 0 0 N N N N N N 20.999 19.770 1.778  3.825  -0.580 -0.894 BR1 A1IKN 23 
A1IKN H1  H1  H  0 1 N N N N N N 20.948 22.228 4.122  4.370  0.420  2.332  H1  A1IKN 24 
A1IKN H2  H2  H  0 1 N N N N N N 19.516 21.667 5.051  4.529  1.257  0.770  H2  A1IKN 25 
A1IKN H3  H3  H  0 1 N N N N N N 20.536 20.480 4.169  3.865  2.119  2.179  H3  A1IKN 26 
A1IKN H4  H4  H  0 1 N N N N N N 17.928 23.023 3.899  1.600  1.700  2.939  H4  A1IKN 27 
A1IKN H5  H5  H  0 1 N N N N N N 16.649 23.487 1.854  -0.668 0.973  2.323  H5  A1IKN 28 
A1IKN H7  H7  H  0 1 N N N N N N 16.479 25.574 -2.300 -4.418 2.042  -0.363 H7  A1IKN 29 
A1IKN H8  H8  H  0 1 N N N N N N 18.324 27.137 -2.845 -4.213 4.510  -0.549 H8  A1IKN 30 
A1IKN H9  H9  H  0 1 N N N N N N 19.398 22.691 -1.162 -0.132 1.839  -0.209 H9  A1IKN 31 
A1IKN H10 H10 H  0 1 N N N N N N 12.054 20.218 -1.323 -3.862 -5.049 -0.098 H10 A1IKN 32 
A1IKN H11 H11 H  0 1 N N N N N N 15.524 20.018 1.177  -0.174 -3.114 0.824  H11 A1IKN 33 
A1IKN H12 H12 H  0 1 N N N N N N 18.904 20.504 -0.198 0.923  -1.097 -1.063 H12 A1IKN 34 
A1IKN H13 H13 H  0 1 N N N N N N 20.624 26.406 -2.554 -1.978 5.538  -0.560 H13 A1IKN 35 
A1IKN H15 H15 H  0 1 N N N N N N 13.005 22.083 -2.611 -4.901 -2.886 -0.614 H15 A1IKN 36 
A1IKN H16 H16 H  0 1 N N N N N N 13.218 19.284 0.624  -1.513 -5.163 0.622  H16 A1IKN 37 
# 
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 
A1IKN C9  C10 DOUB Y N 1  
A1IKN C9  C8  SING Y N 2  
A1IKN C10 N2  SING Y N 3  
A1IKN C8  C7  DOUB Y N 4  
A1IKN N3  C12 SING Y N 5  
A1IKN N3  C6  DOUB Y N 6  
A1IKN N2  C11 DOUB Y N 7  
A1IKN C13 C12 DOUB Y N 8  
A1IKN C13 C14 SING Y N 9  
A1IKN C7  C11 SING Y N 10 
A1IKN C7  C6  SING N N 11 
A1IKN C12 C17 SING Y N 12 
A1IKN C6  N1  SING Y N 13 
A1IKN C14 C15 DOUB Y N 14 
A1IKN N1  C17 SING Y N 15 
A1IKN N1  C5  SING N N 16 
A1IKN C17 C16 DOUB Y N 17 
A1IKN C15 C16 SING Y N 18 
A1IKN C18 C5  DOUB Y N 19 
A1IKN C18 C19 SING Y N 20 
A1IKN C5  C4  SING Y N 21 
A1IKN BR1 C19 SING N N 22 
A1IKN C19 C2  DOUB Y N 23 
A1IKN C4  C3  DOUB Y N 24 
A1IKN C2  C3  SING Y N 25 
A1IKN C2  C1  SING N N 26 
A1IKN C1  H1  SING N N 27 
A1IKN C1  H2  SING N N 28 
A1IKN C1  H3  SING N N 29 
A1IKN C3  H4  SING N N 30 
A1IKN C4  H5  SING N N 31 
A1IKN C8  H7  SING N N 32 
A1IKN C9  H8  SING N N 33 
A1IKN C11 H9  SING N N 34 
A1IKN C14 H10 SING N N 35 
A1IKN C16 H11 SING N N 36 
A1IKN C18 H12 SING N N 37 
A1IKN C10 H13 SING N N 38 
A1IKN C13 H15 SING N N 39 
A1IKN C15 H16 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 
A1IKN InChI            InChI                1.06  "InChI=1S/C19H14BrN3/c1-13-8-9-15(11-16(13)20)23-18-7-3-2-6-17(18)22-19(23)14-5-4-10-21-12-14/h2-12H,1H3" 
A1IKN InChIKey         InChI                1.06  GWYZPCYZNVDZBS-UHFFFAOYSA-N                                                                               
A1IKN SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1Br)n2c3ccccc3nc2c4cccnc4"                                                                      
A1IKN SMILES           CACTVS               3.385 "Cc1ccc(cc1Br)n2c3ccccc3nc2c4cccnc4"                                                                      
A1IKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Br)n2c3ccccc3nc2c4cccnc4"                                                                      
A1IKN SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1Br)n2c3ccccc3nc2c4cccnc4"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IKN 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-(3-bromanyl-4-methyl-phenyl)-2-pyridin-3-yl-benzimidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IKN "Create component"   2024-08-12 PDBE 
A1IKN "Other modification" 2024-09-18 PDBE 
A1IKN "Modify PCM"         2024-09-27 PDBE 
A1IKN "Initial release"    2025-08-20 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IKN 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_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               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
