data_A1IGF
# 
_chem_comp.id                                    A1IGF 
_chem_comp.name                                  "1-(3-bromanyl-4-methyl-phenyl)-2-(4-methylphenyl)imidazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 Br N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-28 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        327.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGF 
_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        9FVP 
_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 
A1IGF C2  C1  C  0 1 Y N N N N N 13.155 18.927 1.277  2.440  2.928  -0.579 C2  A1IGF 1  
A1IGF C3  C2  C  0 1 Y N N N N N 12.646 19.902 0.433  3.366  2.398  0.302  C3  A1IGF 2  
A1IGF C4  C3  C  0 1 Y N N N N N 13.472 20.784 -0.233 3.361  1.047  0.582  C4  A1IGF 3  
A1IGF C5  C4  C  0 1 Y N N N N N 14.845 20.726 -0.072 2.419  0.215  -0.025 C5  A1IGF 4  
A1IGF C6  C5  C  0 1 Y N N N N N 15.691 21.660 -0.826 2.408  -1.234 0.271  C6  A1IGF 5  
A1IGF C9  C6  C  0 1 Y N N N N N 17.697 21.922 0.674  0.034  -1.703 -0.239 C9  A1IGF 6  
A1IGF C10 C7  C  0 1 Y N N N N N 17.218 22.472 1.853  -0.565 -2.353 -1.310 C10 A1IGF 7  
A1IGF C11 C8  C  0 1 Y N N N N N 17.951 22.299 3.000  -1.839 -1.996 -1.708 C11 A1IGF 8  
A1IGF C12 C9  C  0 1 Y N N N N N 19.166 21.597 2.984  -2.517 -0.992 -1.041 C12 A1IGF 9  
A1IGF C13 C10 C  0 1 N N N N N N 19.931 21.409 4.225  -3.907 -0.606 -1.477 C13 A1IGF 10 
A1IGF C14 C11 C  0 1 Y N N N N N 19.605 21.035 1.800  -1.923 -0.343 0.027  C14 A1IGF 11 
A1IGF C1  C12 C  0 1 N N N N N N 12.258 18.013 2.034  2.455  4.404  -0.885 C1  A1IGF 12 
A1IGF N1  N1  N  0 1 Y N N N N N 15.348 22.093 -2.038 3.434  -1.943 0.685  N1  A1IGF 13 
A1IGF C7  C13 C  0 1 Y N N N N N 16.366 22.896 -2.485 3.053  -3.215 0.854  C7  A1IGF 14 
A1IGF C8  C14 C  0 1 Y N N N N N 17.369 22.912 -1.571 1.746  -3.314 0.538  C8  A1IGF 15 
A1IGF N2  N2  N  0 1 Y N N N N N 16.948 22.123 -0.523 1.327  -2.063 0.166  N2  A1IGF 16 
A1IGF BR1 BR1 BR 0 0 N N N N N N 21.218 19.972 1.838  -2.855 1.029  0.936  BR1 A1IGF 17 
A1IGF C15 C15 C  0 1 Y N N N N N 18.887 21.220 0.640  -0.646 -0.692 0.425  C15 A1IGF 18 
A1IGF C16 C16 C  0 1 Y N N N N N 15.363 19.750 0.761  1.488  0.757  -0.912 C16 A1IGF 19 
A1IGF C17 C17 C  0 1 Y N N N N N 14.530 18.893 1.455  1.503  2.109  -1.184 C17 A1IGF 20 
A1IGF H1  H1  H  0 1 N N N N N N 11.577 19.973 0.293  4.095  3.043  0.770  H1  A1IGF 21 
A1IGF H2  H2  H  0 1 N N N N N N 13.042 21.528 -0.887 4.085  0.634  1.269  H2  A1IGF 22 
A1IGF H3  H3  H  0 1 N N N N N N 16.290 23.024 1.868  -0.036 -3.136 -1.832 H3  A1IGF 23 
A1IGF H4  H4  H  0 1 N N N N N N 17.587 22.710 3.930  -2.305 -2.501 -2.541 H4  A1IGF 24 
A1IGF H5  H5  H  0 1 N N N N N N 20.649 22.234 4.342  -4.638 -1.209 -0.938 H5  A1IGF 25 
A1IGF H6  H6  H  0 1 N N N N N N 19.242 21.398 5.082  -4.075 0.449  -1.260 H6  A1IGF 26 
A1IGF H7  H7  H  0 1 N N N N N N 20.475 20.454 4.179  -4.013 -0.778 -2.548 H7  A1IGF 27 
A1IGF H8  H8  H  0 1 N N N N N N 12.087 17.098 1.448  1.809  4.928  -0.180 H8  A1IGF 28 
A1IGF H9  H9  H  0 1 N N N N N N 12.727 17.751 2.994  3.473  4.783  -0.795 H9  A1IGF 29 
A1IGF H10 H10 H  0 1 N N N N N N 11.297 18.514 2.220  2.094  4.568  -1.900 H10 A1IGF 30 
A1IGF H11 H11 H  0 1 N N N N N N 16.369 23.434 -3.422 3.686  -4.024 1.187  H11 A1IGF 31 
A1IGF H12 H12 H  0 1 N N N N N N 18.309 23.438 -1.649 1.144  -4.210 0.570  H12 A1IGF 32 
A1IGF H13 H13 H  0 1 N N N N N N 19.252 20.818 -0.293 -0.182 -0.185 1.258  H13 A1IGF 33 
A1IGF H14 H14 H  0 1 N N N N N N 16.433 19.657 0.870  0.756  0.118  -1.386 H14 A1IGF 34 
A1IGF H15 H15 H  0 1 N N N N N N 14.958 18.184 2.148  0.786  2.529  -1.873 H15 A1IGF 35 
# 
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 
A1IGF C7  N1  SING Y N 1  
A1IGF C7  C8  DOUB Y N 2  
A1IGF N1  C6  DOUB Y N 3  
A1IGF C8  N2  SING Y N 4  
A1IGF C6  N2  SING Y N 5  
A1IGF C6  C5  SING N N 6  
A1IGF N2  C9  SING N N 7  
A1IGF C4  C5  DOUB Y N 8  
A1IGF C4  C3  SING Y N 9  
A1IGF C5  C16 SING Y N 10 
A1IGF C3  C2  DOUB Y N 11 
A1IGF C15 C9  DOUB Y N 12 
A1IGF C15 C14 SING Y N 13 
A1IGF C9  C10 SING Y N 14 
A1IGF C16 C17 DOUB Y N 15 
A1IGF C2  C17 SING Y N 16 
A1IGF C2  C1  SING N N 17 
A1IGF C14 BR1 SING N N 18 
A1IGF C14 C12 DOUB Y N 19 
A1IGF C10 C11 DOUB Y N 20 
A1IGF C12 C11 SING Y N 21 
A1IGF C12 C13 SING N N 22 
A1IGF C3  H1  SING N N 23 
A1IGF C4  H2  SING N N 24 
A1IGF C10 H3  SING N N 25 
A1IGF C11 H4  SING N N 26 
A1IGF C13 H5  SING N N 27 
A1IGF C13 H6  SING N N 28 
A1IGF C13 H7  SING N N 29 
A1IGF C1  H8  SING N N 30 
A1IGF C1  H9  SING N N 31 
A1IGF C1  H10 SING N N 32 
A1IGF C7  H11 SING N N 33 
A1IGF C8  H12 SING N N 34 
A1IGF C15 H13 SING N N 35 
A1IGF C16 H14 SING N N 36 
A1IGF C17 H15 SING N N 37 
# 
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 
A1IGF InChI            InChI                1.06  "InChI=1S/C17H15BrN2/c1-12-3-6-14(7-4-12)17-19-9-10-20(17)15-8-5-13(2)16(18)11-15/h3-11H,1-2H3" 
A1IGF InChIKey         InChI                1.06  GSACSAPWSDWAAW-UHFFFAOYSA-N                                                                     
A1IGF SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)c2nccn2c3ccc(C)c(Br)c3"                                                             
A1IGF SMILES           CACTVS               3.385 "Cc1ccc(cc1)c2nccn2c3ccc(C)c(Br)c3"                                                             
A1IGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C"                                                             
A1IGF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IGF 
_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-(4-methylphenyl)imidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGF "Create component" 2024-06-28 PDBE 
A1IGF "Modify PCM"       2024-09-27 PDBE 
A1IGF "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IGF 
_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               C13 
_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      ? 
# 
