data_A1IF3
# 
_chem_comp.id                                    A1IF3 
_chem_comp.name                                  "1-(3-bromanyl-4-methyl-phenyl)-2-(4-ethylphenyl)imidazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 Br N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-27 
_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                        341.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IF3 
_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        9FVG 
_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 
A1IF3 C1  C1  C  0 1 N N N N N N 11.811 16.902 1.287  -2.600 4.490  -0.116 C1  A1IF3 1  
A1IF3 C2  C2  C  0 1 N N N N N N 12.193 18.143 2.050  -3.230 3.581  0.942  C2  A1IF3 2  
A1IF3 C3  C3  C  0 1 Y N N N N N 13.146 19.059 1.309  -2.907 2.143  0.626  C3  A1IF3 3  
A1IF3 C4  C4  C  0 1 Y N N N N N 12.672 20.038 0.445  -3.753 1.409  -0.185 C4  A1IF3 4  
A1IF3 C5  C5  C  0 1 Y N N N N N 13.533 20.878 -0.233 -3.460 0.094  -0.483 C5  A1IF3 5  
A1IF3 C10 C6  C  0 1 Y N N N N N 17.764 21.859 0.714  0.433  -1.862 0.234  C10 A1IF3 6  
A1IF3 C11 C7  C  0 1 Y N N N N N 17.299 22.469 1.864  1.153  -2.377 1.304  C11 A1IF3 7  
A1IF3 C15 C8  C  0 1 Y N N N N N 19.630 20.948 1.896  2.066  -0.124 -0.023 C15 A1IF3 8  
A1IF3 C16 C9  C  0 1 Y N N N N N 18.940 21.132 0.711  0.893  -0.733 -0.429 C16 A1IF3 9  
A1IF3 C17 C10 C  0 1 Y N N N N N 15.386 19.773 0.769  -1.459 0.250  0.859  C17 A1IF3 10 
A1IF3 C18 C11 C  0 1 Y N N N N N 14.520 18.949 1.462  -1.761 1.565  1.145  C18 A1IF3 11 
A1IF3 C6  C12 C  0 1 Y N N N N N 14.902 20.779 -0.060 -2.306 -0.495 0.037  C6  A1IF3 12 
A1IF3 C7  C13 C  0 1 Y N N N N N 15.787 21.660 -0.838 -1.985 -1.904 -0.278 C7  A1IF3 13 
A1IF3 C8  C14 C  0 1 Y N N N N N 16.585 22.802 -2.488 -2.193 -3.969 -0.889 C8  A1IF3 14 
A1IF3 C9  C15 C  0 1 Y N N N N N 17.556 22.797 -1.540 -0.896 -3.793 -0.564 C9  A1IF3 15 
A1IF3 C13 C16 C  0 1 Y N N N N N 19.183 21.558 3.061  2.780  -0.640 1.044  C13 A1IF3 16 
A1IF3 C14 C17 C  0 1 N N N N N N 19.915 21.403 4.324  4.057  0.026  1.486  C14 A1IF3 17 
A1IF3 C12 C18 C  0 1 Y N N N N N 17.988 22.289 3.035  2.324  -1.765 1.706  C12 A1IF3 18 
A1IF3 N1  N1  N  0 1 Y N N N N N 15.504 22.074 -2.061 -2.836 -2.810 -0.705 N1  A1IF3 19 
A1IF3 N2  N2  N  0 1 Y N N N N N 17.053 22.064 -0.502 -0.752 -2.485 -0.180 N2  A1IF3 20 
A1IF3 BR1 BR1 BR 0 0 N N N N N N 21.217 19.865 1.917  2.693  1.414  -0.925 BR1 A1IF3 21 
A1IF3 H1  H1  H  0 1 N N N N N N 11.121 16.296 1.893  -1.518 4.352  -0.115 H1  A1IF3 22 
A1IF3 H2  H2  H  0 1 N N N N N N 11.318 17.187 0.346  -2.998 4.235  -1.098 H2  A1IF3 23 
A1IF3 H3  H3  H  0 1 N N N N N N 12.715 16.316 1.064  -2.834 5.529  0.113  H3  A1IF3 24 
A1IF3 H4  H4  H  0 1 N N N N N N 11.275 18.707 2.273  -2.832 3.836  1.924  H4  A1IF3 25 
A1IF3 H5  H5  H  0 1 N N N N N N 12.672 17.835 2.991  -4.311 3.719  0.941  H5  A1IF3 26 
A1IF3 H6  H6  H  0 1 N N N N N N 11.607 20.144 0.300  -4.646 1.866  -0.586 H6  A1IF3 27 
A1IF3 H7  H7  H  0 1 N N N N N N 13.133 21.621 -0.907 -4.121 -0.478 -1.116 H7  A1IF3 28 
A1IF3 H8  H8  H  0 1 N N N N N N 16.407 23.078 1.840  0.797  -3.256 1.822  H8  A1IF3 29 
A1IF3 H9  H9  H  0 1 N N N N N N 19.317 20.711 -0.209 0.335  -0.330 -1.262 H9  A1IF3 30 
A1IF3 H10 H10 H  0 1 N N N N N N 16.452 19.634 0.872  -0.565 -0.200 1.264  H10 A1IF3 31 
A1IF3 H11 H11 H  0 1 N N N N N N 14.920 18.206 2.135  -1.102 2.145  1.774  H11 A1IF3 32 
A1IF3 H12 H12 H  0 1 N N N N N N 16.654 23.306 -3.441 -2.638 -4.890 -1.236 H12 A1IF3 33 
A1IF3 H13 H13 H  0 1 N N N N N N 18.524 23.273 -1.594 -0.117 -4.540 -0.604 H13 A1IF3 34 
A1IF3 H14 H14 H  0 1 N N N N N N 20.647 22.218 4.427  3.831  0.783  2.238  H14 A1IF3 35 
A1IF3 H15 H15 H  0 1 N N N N N N 19.207 21.438 5.165  4.728  -0.720 1.912  H15 A1IF3 36 
A1IF3 H16 H16 H  0 1 N N N N N N 20.440 20.436 4.327  4.536  0.499  0.629  H16 A1IF3 37 
A1IF3 H17 H17 H  0 1 N N N N N N 17.605 22.716 3.950  2.884  -2.166 2.538  H17 A1IF3 38 
# 
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 
A1IF3 C8  N1  SING Y N 1  
A1IF3 C8  C9  DOUB Y N 2  
A1IF3 N1  C7  DOUB Y N 3  
A1IF3 C9  N2  SING Y N 4  
A1IF3 C7  N2  SING Y N 5  
A1IF3 C7  C6  SING N N 6  
A1IF3 N2  C10 SING N N 7  
A1IF3 C5  C6  DOUB Y N 8  
A1IF3 C5  C4  SING Y N 9  
A1IF3 C6  C17 SING Y N 10 
A1IF3 C4  C3  DOUB Y N 11 
A1IF3 C16 C10 DOUB Y N 12 
A1IF3 C16 C15 SING Y N 13 
A1IF3 C10 C11 SING Y N 14 
A1IF3 C17 C18 DOUB Y N 15 
A1IF3 C1  C2  SING N N 16 
A1IF3 C3  C18 SING Y N 17 
A1IF3 C3  C2  SING N N 18 
A1IF3 C11 C12 DOUB Y N 19 
A1IF3 C15 BR1 SING N N 20 
A1IF3 C15 C13 DOUB Y N 21 
A1IF3 C12 C13 SING Y N 22 
A1IF3 C13 C14 SING N N 23 
A1IF3 C1  H1  SING N N 24 
A1IF3 C1  H2  SING N N 25 
A1IF3 C1  H3  SING N N 26 
A1IF3 C2  H4  SING N N 27 
A1IF3 C2  H5  SING N N 28 
A1IF3 C4  H6  SING N N 29 
A1IF3 C5  H7  SING N N 30 
A1IF3 C11 H8  SING N N 31 
A1IF3 C16 H9  SING N N 32 
A1IF3 C17 H10 SING N N 33 
A1IF3 C18 H11 SING N N 34 
A1IF3 C8  H12 SING N N 35 
A1IF3 C9  H13 SING N N 36 
A1IF3 C14 H14 SING N N 37 
A1IF3 C14 H15 SING N N 38 
A1IF3 C14 H16 SING N N 39 
A1IF3 C12 H17 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 
A1IF3 InChI            InChI                1.06  "InChI=1S/C18H17BrN2/c1-3-14-5-7-15(8-6-14)18-20-10-11-21(18)16-9-4-13(2)17(19)12-16/h4-12H,3H2,1-2H3" 
A1IF3 InChIKey         InChI                1.06  ZFSFMPFTPXKEGZ-UHFFFAOYSA-N                                                                            
A1IF3 SMILES_CANONICAL CACTVS               3.385 "CCc1ccc(cc1)c2nccn2c3ccc(C)c(Br)c3"                                                                   
A1IF3 SMILES           CACTVS               3.385 "CCc1ccc(cc1)c2nccn2c3ccc(C)c(Br)c3"                                                                   
A1IF3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C"                                                                   
A1IF3 SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccc(cc1)c2nccn2c3ccc(c(c3)Br)C"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IF3 
_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-ethylphenyl)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 
A1IF3 "Create component" 2024-06-27 PDBE 
A1IF3 "Modify PCM"       2024-09-27 PDBE 
A1IF3 "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IF3 
_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               C14 
_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      ? 
# 
