data_A1I6J
# 
_chem_comp.id                                    A1I6J 
_chem_comp.name                                  "~{N}-[(4~{R})-4-cyclohexyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]-4,5,6,7-tetrakis(fluoranyl)-1~{H}-indole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 F4 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-18 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        412.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I6J 
_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        9QFS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I6J C1  C1  C 0 1 Y N N N N N 7.818  8.690  24.276 -1.629 -1.205 -0.079 C1  A1I6J 1  
A1I6J C2  C2  C 0 1 Y N N N N N 8.974  9.372  24.788 -2.752 -0.251 -0.028 C2  A1I6J 2  
A1I6J C3  C3  C 0 1 Y N N N N N 9.891  9.465  23.729 -3.910 -1.005 -0.272 C3  A1I6J 3  
A1I6J C7  C4  C 0 1 Y N N N N N 9.350  9.892  26.016 -2.845 1.122  0.197  C7  A1I6J 4  
A1I6J C8  C5  C 0 1 N N N N N N 6.528  8.364  24.916 -0.206 -0.899 0.115  C8  A1I6J 5  
A1I6J C9  C6  C 0 1 N N N N N N 4.368  6.459  26.064 2.975  -1.541 -0.774 C9  A1I6J 6  
A1I6J C10 C7  C 0 1 N N R N N N 2.852  6.395  26.238 4.294  -1.195 -0.112 C10 A1I6J 7  
A1I6J C11 C8  C 0 1 N N N N N N 3.394  7.400  24.219 2.628  -1.338 1.411  C11 A1I6J 8  
A1I6J C12 C9  C 0 1 N N N N N N 2.265  7.269  27.360 4.828  0.139  -0.639 C12 A1I6J 9  
A1I6J C13 C10 C 0 1 N N N N N N 1.454  6.471  28.376 3.878  1.266  -0.230 C13 A1I6J 10 
A1I6J C14 C11 C 0 1 N N N N N N 0.786  7.371  29.409 4.411  2.599  -0.757 C14 A1I6J 11 
A1I6J C15 C12 C 0 1 N N N N N N 1.197  8.820  29.238 5.798  2.862  -0.167 C15 A1I6J 12 
A1I6J C16 C13 C 0 1 N N N N N N 2.710  8.954  29.187 6.749  1.735  -0.576 C16 A1I6J 13 
A1I6J F3  F1  F 0 1 N N N N N N 11.990 10.142 22.912 -6.272 -1.085 -0.520 F3  A1I6J 14 
A1I6J C17 C14 C 0 1 N N N N N N 3.307  8.138  28.045 6.215  0.402  -0.049 C17 A1I6J 15 
A1I6J N3  N1  N 0 1 N N N N N N 2.397  6.964  25.006 3.947  -1.086 1.316  N3  A1I6J 16 
A1I6J F2  F2  F 0 1 N N N N N N 12.661 11.158 25.350 -6.436 1.601  -0.078 F2  A1I6J 17 
A1I6J F1  F3  F 0 1 N N N N N N 10.909 10.987 27.411 -4.178 3.066  0.397  F1  A1I6J 18 
A1I6J F   F4  F 0 1 N N N N N N 8.505  9.823  27.057 -1.731 1.849  0.432  F   A1I6J 19 
A1I6J C   C15 C 0 1 Y N N N N N 8.082  8.434  22.951 -2.173 -2.429 -0.336 C   A1I6J 20 
A1I6J O   O1  O 0 1 N N N N N N 6.097  9.014  25.859 0.145  0.243  0.344  O   A1I6J 21 
A1I6J N   N2  N 0 1 Y N N N N N 9.322  8.882  22.624 -3.518 -2.317 -0.456 N   A1I6J 22 
A1I6J N1  N3  N 0 1 N N N N N N 5.836  7.362  24.334 0.712  -1.884 0.038  N1  A1I6J 23 
A1I6J O2  O2  O 0 1 N N N N N N 3.275  7.950  23.140 2.014  -1.334 2.460  O2  A1I6J 24 
A1I6J N2  N4  N 0 1 N N N N N N 4.580  7.065  24.838 2.069  -1.592 0.223  N2  A1I6J 25 
A1I6J O1  O3  O 0 1 N N N N N N 5.248  6.071  26.811 2.776  -1.727 -1.955 O1  A1I6J 26 
A1I6J C6  C16 C 0 1 Y N N N N N 10.576 10.487 26.209 -4.083 1.736  0.179  C6  A1I6J 27 
A1I6J C5  C17 C 0 1 Y N N N N N 11.469 10.568 25.165 -5.231 0.990  -0.063 C5  A1I6J 28 
A1I6J C4  C18 C 0 1 Y N N N N N 11.124 10.059 23.935 -5.150 -0.370 -0.287 C4  A1I6J 29 
A1I6J H1  H1  H 0 1 N N N N N N 2.522  5.352  26.355 5.023  -1.989 -0.272 H1  A1I6J 30 
A1I6J H2  H2  H 0 1 N N N N N N 1.559  7.958  26.874 4.897  0.098  -1.726 H2  A1I6J 31 
A1I6J H3  H3  H 0 1 N N N N N N 0.676  5.904  27.843 2.889  1.078  -0.650 H3  A1I6J 32 
A1I6J H4  H4  H 0 1 N N N N N N 2.126  5.772  28.896 3.808  1.306  0.857  H4  A1I6J 33 
A1I6J H5  H5  H 0 1 N N N N N N -0.306 7.294  29.296 4.481  2.559  -1.844 H5  A1I6J 34 
A1I6J H6  H6  H 0 1 N N N N N N 1.075  7.035  30.416 3.734  3.402  -0.465 H6  A1I6J 35 
A1I6J H7  H7  H 0 1 N N N N N N 0.812  9.406  30.086 6.178  3.812  -0.542 H7  A1I6J 36 
A1I6J H8  H8  H 0 1 N N N N N N 0.770  9.207  28.301 5.729  2.903  0.920  H8  A1I6J 37 
A1I6J H9  H9  H 0 1 N N N N N N 3.132  8.599  30.139 6.818  1.695  -1.663 H9  A1I6J 38 
A1I6J H10 H10 H 0 1 N N N N N N 2.970  10.013 29.043 7.737  1.923  -0.155 H10 A1I6J 39 
A1I6J H11 H11 H 0 1 N N N N N N 4.100  7.491  28.448 6.146  0.442  1.038  H11 A1I6J 40 
A1I6J H12 H12 H 0 1 N N N N N N 3.738  8.827  27.304 6.892  -0.401 -0.340 H12 A1I6J 41 
A1I6J H13 H13 H 0 1 N N N N N N 1.431  7.030  24.756 4.551  -0.879 2.045  H13 A1I6J 42 
A1I6J H14 H14 H 0 1 N N N N N N 7.401  7.947  22.268 -1.615 -3.348 -0.436 H14 A1I6J 43 
A1I6J H15 H15 H 0 1 N N N N N N 9.751  8.800  21.724 -4.121 -3.054 -0.640 H15 A1I6J 44 
A1I6J H16 H16 H 0 1 N N N N N N 6.217  6.851  23.564 0.432  -2.794 -0.145 H16 A1I6J 45 
# 
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 
A1I6J N   C   SING Y N 1  
A1I6J N   C3  SING Y N 2  
A1I6J F3  C4  SING N N 3  
A1I6J C   C1  DOUB Y N 4  
A1I6J O2  C11 DOUB N N 5  
A1I6J C3  C4  DOUB Y N 6  
A1I6J C3  C2  SING Y N 7  
A1I6J C4  C5  SING Y N 8  
A1I6J C11 N2  SING N N 9  
A1I6J C11 N3  SING N N 10 
A1I6J C1  C2  SING Y N 11 
A1I6J C1  C8  SING N N 12 
A1I6J N1  N2  SING N N 13 
A1I6J N1  C8  SING N N 14 
A1I6J C2  C7  DOUB Y N 15 
A1I6J N2  C9  SING N N 16 
A1I6J C8  O   DOUB N N 17 
A1I6J N3  C10 SING N N 18 
A1I6J C5  F2  SING N N 19 
A1I6J C5  C6  DOUB Y N 20 
A1I6J C7  C6  SING Y N 21 
A1I6J C7  F   SING N N 22 
A1I6J C9  C10 SING N N 23 
A1I6J C9  O1  DOUB N N 24 
A1I6J C6  F1  SING N N 25 
A1I6J C10 C12 SING N N 26 
A1I6J C12 C17 SING N N 27 
A1I6J C12 C13 SING N N 28 
A1I6J C17 C16 SING N N 29 
A1I6J C13 C14 SING N N 30 
A1I6J C16 C15 SING N N 31 
A1I6J C15 C14 SING N N 32 
A1I6J C10 H1  SING N N 33 
A1I6J C12 H2  SING N N 34 
A1I6J C13 H3  SING N N 35 
A1I6J C13 H4  SING N N 36 
A1I6J C14 H5  SING N N 37 
A1I6J C14 H6  SING N N 38 
A1I6J C15 H7  SING N N 39 
A1I6J C15 H8  SING N N 40 
A1I6J C16 H9  SING N N 41 
A1I6J C16 H10 SING N N 42 
A1I6J C17 H11 SING N N 43 
A1I6J C17 H12 SING N N 44 
A1I6J N3  H13 SING N N 45 
A1I6J C   H14 SING N N 46 
A1I6J N   H15 SING N N 47 
A1I6J N1  H16 SING N N 48 
# 
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 
A1I6J InChI            InChI                1.06  "InChI=1S/C18H16F4N4O3/c19-10-9-8(6-23-15(9)13(22)12(21)11(10)20)16(27)25-26-17(28)14(24-18(26)29)7-4-2-1-3-5-7/h6-7,14,23H,1-5H2,(H,24,29)(H,25,27)/t14-/m1/s1" 
A1I6J InChIKey         InChI                1.06  PPXDFGIAKBMPEQ-CQSZACIVSA-N                                                                                                                                      
A1I6J SMILES_CANONICAL CACTVS               3.385 "Fc1c(F)c(F)c2c([nH]cc2C(=O)NN3C(=O)N[C@H](C4CCCCC4)C3=O)c1F"                                                                                                    
A1I6J SMILES           CACTVS               3.385 "Fc1c(F)c(F)c2c([nH]cc2C(=O)NN3C(=O)N[CH](C4CCCCC4)C3=O)c1F"                                                                                                     
A1I6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c2c([nH]1)c(c(c(c2F)F)F)F)C(=O)NN3C(=O)[C@H](NC3=O)C4CCCCC4"                                                                                                
A1I6J SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(c2c([nH]1)c(c(c(c2F)F)F)F)C(=O)NN3C(=O)C(NC3=O)C4CCCCC4"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1I6J 
_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        "~{N}-[(4~{R})-4-cyclohexyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]-4,5,6,7-tetrakis(fluoranyl)-1~{H}-indole-3-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 
A1I6J "Create component" 2025-03-18 PDBE 
A1I6J "Initial release"  2025-08-27 RCSB 
# 
