data_A1BKU
# 
_chem_comp.id                                    A1BKU 
_chem_comp.name                                  "4-methyl-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-imidazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        271.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKU 
_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        9MFF 
_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 
A1BKU C11 C1  C 0 1 Y N N N N N 131.486 108.398 101.306 -0.529 1.284  0.321  C11 A1BKU 1  
A1BKU C13 C2  C 0 1 N N N N N N 129.441 108.886 99.707  1.708  0.529  0.022  C13 A1BKU 2  
A1BKU C17 C3  C 0 1 Y N N N N N 128.782 109.998 96.248  3.732  -2.433 0.510  C17 A1BKU 3  
A1BKU C19 C4  C 0 1 Y N N N N N 127.521 109.184 97.914  4.018  -0.458 -0.318 C19 A1BKU 4  
A1BKU C01 C5  C 0 1 N N N N N N 135.621 107.957 97.467  -2.698 -3.008 -0.038 C01 A1BKU 5  
A1BKU C02 C6  C 0 1 N N N N N N 134.434 108.200 98.044  -3.734 -2.224 -0.205 C02 A1BKU 6  
A1BKU C03 C7  C 0 1 N N N N N N 133.256 108.817 97.331  -5.101 -2.818 -0.428 C03 A1BKU 7  
A1BKU C04 C8  C 0 1 N N N N N N 133.963 107.895 99.490  -3.559 -0.727 -0.174 C04 A1BKU 8  
A1BKU C06 C9  C 0 1 Y N N N N N 132.900 108.499 101.474 -1.852 0.905  0.106  C06 A1BKU 9  
A1BKU C07 C10 C 0 1 Y N N N N N 133.533 108.212 102.692 -2.830 1.874  -0.051 C07 A1BKU 10 
A1BKU C08 C11 C 0 1 Y N N N N N 132.802 107.782 103.797 -2.492 3.213  0.005  C08 A1BKU 11 
A1BKU C09 C12 C 0 1 Y N N N N N 131.429 107.670 103.681 -1.179 3.590  0.218  C09 A1BKU 12 
A1BKU C10 C13 C 0 1 Y N N N N N 130.799 107.970 102.463 -0.198 2.630  0.377  C10 A1BKU 13 
A1BKU C15 C14 C 0 1 Y N N N N N 128.861 109.267 98.333  2.721  -0.529 0.107  C15 A1BKU 14 
A1BKU C20 C15 C 0 1 N N N N N N 126.307 108.743 98.580  4.677  0.732  -0.966 C20 A1BKU 15 
A1BKU N12 N1  N 0 1 N N N N N N 130.853 108.731 100.016 0.463  0.309  0.487  N12 A1BKU 16 
A1BKU N16 N2  N 0 1 Y N N N N N 129.619 109.777 97.276  2.553  -1.795 0.633  N16 A1BKU 17 
A1BKU N18 N3  N 0 1 Y N N N N N 127.462 109.652 96.583  4.597  -1.631 -0.056 N18 A1BKU 18 
A1BKU O05 O1  O 0 1 N N N N N N 133.702 108.924 100.410 -2.183 -0.413 0.050  O05 A1BKU 19 
A1BKU O14 O2  O 0 1 N N N N N N 128.630 108.741 100.601 1.993  1.606  -0.469 O14 A1BKU 20 
A1BKU H1  H1  H 0 1 N N N N N N 129.085 110.391 95.289  3.933  -3.444 0.832  H1  A1BKU 21 
A1BKU H2  H2  H 0 1 N N N N N N 136.409 107.483 98.033  -2.823 -4.080 -0.060 H2  A1BKU 22 
A1BKU H3  H3  H 0 1 N N N N N N 135.788 108.236 96.437  -1.718 -2.582 0.121  H3  A1BKU 23 
A1BKU H4  H4  H 0 1 N N N N N N 132.410 108.906 98.029  -5.595 -2.964 0.533  H4  A1BKU 24 
A1BKU H5  H5  H 0 1 N N N N N N 133.533 109.815 96.961  -5.695 -2.143 -1.043 H5  A1BKU 25 
A1BKU H6  H6  H 0 1 N N N N N N 132.966 108.179 96.483  -5.001 -3.779 -0.934 H6  A1BKU 26 
A1BKU H7  H7  H 0 1 N N N N N N 133.031 107.318 99.397  -3.878 -0.304 -1.127 H7  A1BKU 27 
A1BKU H8  H8  H 0 1 N N N N N N 134.742 107.264 99.943  -4.163 -0.308 0.631  H8  A1BKU 28 
A1BKU H9  H9  H 0 1 N N N N N N 134.604 108.326 102.775 -3.856 1.583  -0.219 H9  A1BKU 29 
A1BKU H10 H10 H 0 1 N N N N N N 133.298 107.541 104.726 -3.255 3.967  -0.118 H10 A1BKU 30 
A1BKU H11 H11 H 0 1 N N N N N N 130.840 107.351 104.529 -0.919 4.638  0.261  H11 A1BKU 31 
A1BKU H12 H12 H 0 1 N N N N N N 129.725 107.867 102.408 0.827  2.928  0.544  H12 A1BKU 32 
A1BKU H13 H13 H 0 1 N N N N N N 125.453 108.847 97.894  5.120  1.365  -0.198 H13 A1BKU 33 
A1BKU H14 H14 H 0 1 N N N N N N 126.413 107.689 98.875  5.455  0.390  -1.648 H14 A1BKU 34 
A1BKU H15 H15 H 0 1 N N N N N N 126.135 109.359 99.475  3.932  1.302  -1.521 H15 A1BKU 35 
A1BKU H16 H16 H 0 1 N N N N N N 131.481 108.869 99.250  0.253  -0.525 0.936  H16 A1BKU 36 
A1BKU H17 H17 H 0 1 N N N N N N 130.604 109.947 97.283  1.740  -2.157 1.018  H17 A1BKU 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 
A1BKU C17 N18 DOUB Y N 1  
A1BKU C17 N16 SING Y N 2  
A1BKU N18 C19 SING Y N 3  
A1BKU N16 C15 SING Y N 4  
A1BKU C03 C02 SING N N 5  
A1BKU C01 C02 DOUB N N 6  
A1BKU C19 C15 DOUB Y N 7  
A1BKU C19 C20 SING N N 8  
A1BKU C02 C04 SING N N 9  
A1BKU C15 C13 SING N N 10 
A1BKU C04 O05 SING N N 11 
A1BKU C13 N12 SING N N 12 
A1BKU C13 O14 DOUB N N 13 
A1BKU N12 C11 SING N N 14 
A1BKU O05 C06 SING N N 15 
A1BKU C11 C06 DOUB Y N 16 
A1BKU C11 C10 SING Y N 17 
A1BKU C06 C07 SING Y N 18 
A1BKU C10 C09 DOUB Y N 19 
A1BKU C07 C08 DOUB Y N 20 
A1BKU C09 C08 SING Y N 21 
A1BKU C17 H1  SING N N 22 
A1BKU C01 H2  SING N N 23 
A1BKU C01 H3  SING N N 24 
A1BKU C03 H4  SING N N 25 
A1BKU C03 H5  SING N N 26 
A1BKU C03 H6  SING N N 27 
A1BKU C04 H7  SING N N 28 
A1BKU C04 H8  SING N N 29 
A1BKU C07 H9  SING N N 30 
A1BKU C08 H10 SING N N 31 
A1BKU C09 H11 SING N N 32 
A1BKU C10 H12 SING N N 33 
A1BKU C20 H13 SING N N 34 
A1BKU C20 H14 SING N N 35 
A1BKU C20 H15 SING N N 36 
A1BKU N12 H16 SING N N 37 
A1BKU N16 H17 SING N N 38 
# 
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 
A1BKU SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1OCC(=C)C)c1[NH]cnc1C"                                                                                    
A1BKU InChI            InChI                1.06    "InChI=1S/C15H17N3O2/c1-10(2)8-20-13-7-5-4-6-12(13)18-15(19)14-11(3)16-9-17-14/h4-7,9H,1,8H2,2-3H3,(H,16,17)(H,18,19)" 
A1BKU InChIKey         InChI                1.06    SIXBZVSYBVYTRI-UHFFFAOYSA-N                                                                                            
A1BKU SMILES_CANONICAL CACTVS               3.385   "CC(=C)COc1ccccc1NC(=O)c2[nH]cnc2C"                                                                                    
A1BKU SMILES           CACTVS               3.385   "CC(=C)COc1ccccc1NC(=O)c2[nH]cnc2C"                                                                                    
A1BKU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]cn1)C(=O)Nc2ccccc2OCC(=C)C"                                                                                  
A1BKU SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]cn1)C(=O)Nc2ccccc2OCC(=C)C"                                                                                  
# 
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 
A1BKU "SYSTEMATIC NAME" ACDLabs              14.52   "4-methyl-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-imidazole-5-carboxamide" 
A1BKU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-methyl-~{N}-[2-(2-methylprop-2-enoxy)phenyl]-1~{H}-imidazole-5-carboxamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BKU "Create component" 2024-12-10 RCSB 
A1BKU "Initial release"  2025-11-05 RCSB 
# 
