data_A1IF5
# 
_chem_comp.id                                    A1IF5 
_chem_comp.name                                  "2-bromanyl-4-[2-(2-methylphenyl)imidazol-1-yl]benzaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 Br N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-27 
_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                        341.202 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IF5 
_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        9FVH 
_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 
A1IF5 C1  C1  C  0 1 N N N N N N 12.667 21.492 -0.546 4.926  0.024  -1.002 C1  A1IF5 1  
A1IF5 C2  C2  C  0 1 Y N N N N N 13.485 20.408 0.129  4.068  -0.743 -0.029 C2  A1IF5 2  
A1IF5 C3  C3  C  0 1 Y N N N N N 12.828 19.466 0.916  4.450  -2.003 0.384  C3  A1IF5 3  
A1IF5 C4  C4  C  0 1 Y N N N N N 13.492 18.488 1.618  3.664  -2.710 1.277  C4  A1IF5 4  
A1IF5 C5  C5  C  0 1 Y N N N N N 14.854 18.379 1.522  2.490  -2.159 1.761  C5  A1IF5 5  
A1IF5 C6  C6  C  0 1 Y N N N N N 15.550 19.286 0.748  2.097  -0.900 1.355  C6  A1IF5 6  
A1IF5 C7  C7  C  0 1 Y N N N N N 14.892 20.308 0.048  2.889  -0.180 0.460  C7  A1IF5 7  
A1IF5 N2  N1  N  0 1 Y N N N N N 16.952 21.723 -0.472 1.237  1.524  -0.430 N2  A1IF5 8  
A1IF5 N1  N2  N  0 1 Y N N N N N 15.424 21.522 -2.044 3.240  2.243  0.012  N1  A1IF5 9  
A1IF5 C8  C8  C  0 1 Y N N N N N 15.722 21.198 -0.783 2.477  1.172  0.026  C8  A1IF5 10 
A1IF5 C11 C9  C  0 1 Y N N N N N 17.685 21.644 0.744  0.132  0.681  -0.570 C11 A1IF5 11 
A1IF5 C9  C10 C  0 1 Y N N N N N 16.452 22.301 -2.512 2.532  3.286  -0.437 C9  A1IF5 12 
A1IF5 C10 C11 C  0 1 Y N N N N N 17.405 22.441 -1.555 1.282  2.865  -0.717 C10 A1IF5 13 
A1IF5 C12 C12 C  0 1 Y N N N N N 17.201 22.297 1.863  0.235  -0.473 -1.342 C12 A1IF5 14 
A1IF5 C13 C13 C  0 1 Y N N N N N 17.921 22.220 3.025  -0.840 -1.303 -1.485 C13 A1IF5 15 
A1IF5 C14 C14 C  0 1 Y N N N N N 19.143 21.527 3.072  -2.052 -0.995 -0.854 C14 A1IF5 16 
A1IF5 C15 C15 C  0 1 N N N N N N 19.899 21.479 4.337  -3.209 -1.887 -1.006 C15 A1IF5 17 
A1IF5 C16 C16 C  0 1 Y N N N N N 19.606 20.871 1.935  -2.157 0.165  -0.076 C16 A1IF5 18 
A1IF5 BR1 BR1 BR 0 0 N N N N N N 21.246 19.873 1.960  -3.788 0.590  0.781  BR1 A1IF5 19 
A1IF5 C17 C17 C  0 1 Y N N N N N 18.876 20.936 0.767  -1.064 0.993  0.066  C17 A1IF5 20 
A1IF5 H1  H1  H  0 1 N N N N N N 12.361 21.152 -1.546 4.551  -0.126 -2.014 H1  A1IF5 21 
A1IF5 H2  H2  H  0 1 N N N N N N 11.773 21.706 0.058  4.892  1.086  -0.756 H2  A1IF5 22 
A1IF5 H3  H3  H  0 1 N N N N N N 13.274 22.405 -0.639 5.954  -0.331 -0.938 H3  A1IF5 23 
A1IF5 H4  H4  H  0 1 N N N N N N 11.750 19.505 0.978  5.365  -2.439 0.009  H4  A1IF5 24 
A1IF5 H5  H5  H  0 1 N N N N N N 12.939 17.805 2.246  3.967  -3.695 1.597  H5  A1IF5 25 
A1IF5 H6  H6  H  0 1 N N N N N N 15.377 17.593 2.046  1.881  -2.716 2.457  H6  A1IF5 26 
A1IF5 H7  H7  H  0 1 N N N N N N 16.625 19.207 0.680  1.181  -0.472 1.733  H7  A1IF5 27 
A1IF5 H8  H8  H  0 1 N N N N N N 16.497 22.739 -3.498 2.900  4.294  -0.555 H8  A1IF5 28 
A1IF5 H9  H9  H  0 1 N N N N N N 18.326 22.999 -1.628 0.471  3.468  -1.097 H9  A1IF5 29 
A1IF5 H10 H10 H  0 1 N N N N N N 16.277 22.854 1.821  1.168  -0.712 -1.830 H10 A1IF5 30 
A1IF5 H11 H11 H  0 1 N N N N N N 17.545 22.698 3.917  -0.756 -2.196 -2.086 H11 A1IF5 31 
A1IF5 H12 H12 H  0 1 N N N N N N 20.878 21.022 4.321  -4.143 -1.648 -0.518 H12 A1IF5 32 
A1IF5 H15 H15 H  0 1 N N N N N N 19.230 20.439 -0.124 -1.138 1.887  0.668  H15 A1IF5 33 
A1IF5 O1  O1  O  0 1 N Y N N N N 19.448 21.971 5.525  -3.116 -2.891 -1.680 O1  A1IF5 34 
# 
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 
A1IF5 C9  N1  SING Y N 1  
A1IF5 C9  C10 DOUB Y N 2  
A1IF5 N1  C8  DOUB Y N 3  
A1IF5 C10 N2  SING Y N 4  
A1IF5 C8  N2  SING Y N 5  
A1IF5 C8  C7  SING N N 6  
A1IF5 C1  C2  SING N N 7  
A1IF5 N2  C11 SING N N 8  
A1IF5 C7  C2  DOUB Y N 9  
A1IF5 C7  C6  SING Y N 10 
A1IF5 C2  C3  SING Y N 11 
A1IF5 C11 C17 DOUB Y N 12 
A1IF5 C11 C12 SING Y N 13 
A1IF5 C6  C5  DOUB Y N 14 
A1IF5 C17 C16 SING Y N 15 
A1IF5 C3  C4  DOUB Y N 16 
A1IF5 C5  C4  SING Y N 17 
A1IF5 C12 C13 DOUB Y N 18 
A1IF5 C16 BR1 SING N N 19 
A1IF5 C16 C14 DOUB Y N 20 
A1IF5 C13 C14 SING Y N 21 
A1IF5 C14 C15 SING N N 22 
A1IF5 C1  H1  SING N N 23 
A1IF5 C1  H2  SING N N 24 
A1IF5 C1  H3  SING N N 25 
A1IF5 C3  H4  SING N N 26 
A1IF5 C4  H5  SING N N 27 
A1IF5 C5  H6  SING N N 28 
A1IF5 C6  H7  SING N N 29 
A1IF5 C9  H8  SING N N 30 
A1IF5 C10 H9  SING N N 31 
A1IF5 C12 H10 SING N N 32 
A1IF5 C13 H11 SING N N 33 
A1IF5 C15 H12 SING N N 34 
A1IF5 C17 H15 SING N N 35 
A1IF5 C15 O1  DOUB N N 36 
# 
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 
A1IF5 InChI            InChI                1.06  "InChI=1S/C17H13BrN2O/c1-12-4-2-3-5-15(12)17-19-8-9-20(17)14-7-6-13(11-21)16(18)10-14/h2-11H,1H3" 
A1IF5 InChIKey         InChI                1.06  XNHBYZSJGAAQCD-UHFFFAOYSA-N                                                                       
A1IF5 SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3"                                                               
A1IF5 SMILES           CACTVS               3.385 "Cc1ccccc1c2nccn2c3ccc(C=O)c(Br)c3"                                                               
A1IF5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1c2nccn2c3ccc(c(c3)Br)C=O"                                                               
A1IF5 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1c2nccn2c3ccc(c(c3)Br)C=O"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IF5 
_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        "2-bromanyl-4-[2-(2-methylphenyl)imidazol-1-yl]benzaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IF5 "Create component" 2024-06-27 PDBE 
A1IF5 "Modify PCM"       2024-09-27 PDBE 
A1IF5 "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IF5 
_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               C15 
_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      ? 
# 
