data_ILU
# 
_chem_comp.id                                    ILU 
_chem_comp.name                                  "[7-azanyl-10-[5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-(cyanocarbamoyl)phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H43 Cl N5 O4 Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2022-04-06 
_chem_comp.pdbx_modified_date                    2023-01-27 
_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                        661.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ILU 
_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        7ZBD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
ILU C01  C1  C  0 1 N N N 10.570 8.608  44.680 -3.665 -0.301 -0.261 C01  ILU 1  
ILU C02  C2  C  0 1 Y N N 8.181  9.404  45.093 -2.381 1.096  1.365  C02  ILU 2  
ILU C03  C3  C  0 1 Y N N 9.060  8.464  44.569 -2.566 0.628  0.047  C03  ILU 3  
ILU C04  C4  C  0 1 Y N N 6.835  9.183  44.880 -1.341 1.978  1.648  C04  ILU 4  
ILU C05  C5  C  0 1 Y N N 8.616  7.356  43.860 -1.700 1.051  -0.963 C05  ILU 5  
ILU C06  C6  C  0 1 N N N 11.243 8.887  43.360 -3.224 -1.602 -0.449 C06  ILU 6  
ILU C07  C7  C  0 1 N N N 10.440 9.346  42.326 -1.836 -1.886 -0.338 C07  ILU 7  
ILU C08  C8  C  0 1 N N N 12.579 8.689  43.094 -4.107 -2.680 -0.753 C08  ILU 8  
ILU C09  C9  C  0 1 N N N 10.976 9.602  41.064 -1.359 -3.135 -0.513 C09  ILU 9  
ILU C10  C10 C  0 1 N N N 13.114 8.939  41.852 -3.703 -3.937 -0.938 C10  ILU 10 
ILU C11  C11 C  0 1 N N N 12.328 9.424  40.819 -2.269 -4.238 -0.825 C11  ILU 11 
ILU C12  C12 C  0 1 Y N N 11.203 7.880  45.827 -4.955 0.357  -0.292 C12  ILU 12 
ILU C13  C13 C  0 1 Y N N 10.397 7.486  46.886 -5.057 1.740  -0.043 C13  ILU 13 
ILU C14  C14 C  0 1 Y N N 12.555 7.624  45.914 -6.157 -0.335 -0.567 C14  ILU 14 
ILU C15  C15 C  0 1 Y N N 10.958 6.823  47.979 -6.274 2.354  -0.073 C15  ILU 15 
ILU C16  C16 C  0 1 Y N N 13.095 6.956  46.996 -7.359 0.265  -0.599 C16  ILU 16 
ILU C17  C17 C  0 1 Y N N 12.312 6.552  48.053 -7.439 1.641  -0.348 C17  ILU 17 
ILU C18  C18 C  0 1 N N N 12.444 10.831 38.770 -0.381 -5.744 -0.881 C18  ILU 18 
ILU C19  C19 C  0 1 N N N 14.748 6.573  43.992 -6.556 -2.595 -2.578 C19  ILU 19 
ILU C20  C20 C  0 1 N N N 14.827 9.552  45.000 -6.905 -3.141 0.387  C20  ILU 20 
ILU C21  C21 C  0 1 N N N 8.711  10.648 45.868 -3.292 0.655  2.443  C21  ILU 21 
ILU C22  C22 C  0 1 Y N N 6.380  8.075  44.172 -0.489 2.392  0.644  C22  ILU 22 
ILU C23  C23 C  0 1 Y N N 7.266  7.129  43.690 -0.662 1.929  -0.663 C23  ILU 23 
ILU C24  C24 C  0 1 N N N 6.864  5.936  42.843 0.257  2.378  -1.733 C24  ILU 24 
ILU C25  C25 C  0 1 N N N 5.182  4.773  41.377 2.172  3.673  -2.503 C25  ILU 25 
ILU C26  C26 C  0 1 N N N 5.157  5.384  39.970 3.214  4.626  -1.913 C26  ILU 26 
ILU C27  C27 C  0 1 N N N 4.847  4.311  37.750 5.046  4.720  -0.371 C27  ILU 27 
ILU C28  C28 C  0 1 N N N 4.901  5.543  36.862 5.859  3.863  0.601  C28  ILU 28 
ILU C29  C29 C  0 1 N N N 4.089  6.185  34.790 7.360  1.996  0.692  C29  ILU 29 
ILU C30  C30 C  0 1 N N N 4.184  5.936  33.290 8.066  0.963  -0.189 C30  ILU 30 
ILU C31  C31 C  0 1 N N N 5.629  6.071  32.822 8.917  0.042  0.688  C31  ILU 31 
ILU C32  C32 C  0 1 N N N 5.711  6.170  31.314 9.623  -0.991 -0.192 C32  ILU 32 
ILU C33  C33 C  0 1 N N N 7.148  6.215  30.824 10.474 -1.912 0.684  C33  ILU 33 
ILU C34  C34 C  0 1 N N N 7.056  6.757  29.398 11.180 -2.944 -0.196 C34  ILU 34 
ILU C35  C35 C  0 1 N N N 6.480  11.565 46.832 -3.950 0.698  4.689  C35  ILU 35 
ILU N01  N1  N  0 1 N N N 12.913 5.866  49.192 -8.668 2.288  -0.373 N01  ILU 36 
ILU N02  N2  N  1 1 N N N 12.880 9.675  39.516 -1.815 -5.469 -0.999 N02  ILU 37 
ILU N03  N3  N  0 1 N N N 5.535  5.865  42.272 1.262  3.229  -1.444 N03  ILU 38 
ILU N04  N4  N  0 1 N N N 7.926  11.597 46.638 -3.114 1.102  3.701  N04  ILU 39 
ILU N05  N5  N  0 1 N N N 5.243  11.540 47.004 -4.650 0.359  5.516  N05  ILU 40 
ILU O01  O1  O  0 1 N N N 9.875  10.905 45.871 -4.202 -0.111 2.193  O01  ILU 41 
ILU O02  O2  O  0 1 N N N 7.657  5.090  42.576 0.105  1.980  -2.871 O02  ILU 42 
ILU O03  O3  O  0 1 N N N 5.505  4.474  38.968 4.035  3.917  -0.982 O03  ILU 43 
ILU O04  O4  O  0 1 N N N 4.758  5.185  35.522 6.565  2.856  -0.127 O04  ILU 44 
ILU SI01 SI1 SI 0 0 N N N 13.739 8.089  44.495 -5.925 -2.182 -0.875 SI01 ILU 45 
ILU H01  H2  H  0 1 N N N 6.117  9.888  45.273 -1.201 2.340  2.656  H01  ILU 46 
ILU H02  H3  H  0 1 N N N 9.333  6.667  43.438 -1.835 0.697  -1.974 H02  ILU 47 
ILU H03  H4  H  0 1 N N N 9.386  9.507  42.500 -1.149 -1.084 -0.109 H03  ILU 48 
ILU H04  H5  H  0 1 N N N 10.330 9.943  40.269 -0.299 -3.322 -0.424 H04  ILU 49 
ILU H05  H6  H  0 1 N N N 14.164 8.754  41.679 -4.415 -4.717 -1.166 H05  ILU 50 
ILU H06  H7  H  0 1 N N N 9.337  7.692  46.865 -4.169 2.315  0.173  H06  ILU 51 
ILU H07  H8  H  0 1 N N N 10.316 6.513  48.790 -6.336 3.415  0.120  H07  ILU 52 
ILU H08  H9  H  0 1 N N N 14.154 6.746  47.013 -8.251 -0.305 -0.814 H08  ILU 53 
ILU H11  H10 H  0 1 N N N 12.968 10.863 37.803 -0.041 -5.477 0.120  H11  ILU 54 
ILU H09  H11 H  0 1 N N N 11.359 10.768 38.597 -0.199 -6.805 -1.055 H09  ILU 55 
ILU H10  H12 H  0 1 N N N 12.672 11.743 39.341 0.164  -5.155 -1.619 H10  ILU 56 
ILU H14  H13 H  0 1 N N N 15.395 6.269  44.828 -6.457 -3.666 -2.753 H14  ILU 57 
ILU H15  H14 H  0 1 N N N 14.067 5.748  43.737 -7.606 -2.310 -2.655 H15  ILU 58 
ILU H16  H15 H  0 1 N N N 15.369 6.819  43.118 -5.976 -2.050 -3.323 H16  ILU 59 
ILU H18  H16 H  0 1 N N N 15.508 9.242  45.806 -6.530 -2.917 1.385  H18  ILU 60 
ILU H17  H17 H  0 1 N N N 15.414 9.889  44.133 -7.956 -2.858 0.322  H17  ILU 61 
ILU H19  H18 H  0 1 N N N 14.191 10.377 45.355 -6.803 -4.208 0.191  H19  ILU 62 
ILU H21  H19 H  0 1 N N N 5.321  7.952  43.997 0.315  3.076  0.870  H21  ILU 63 
ILU H24  H20 H  0 1 N N N 4.193  4.368  41.637 1.604  4.189  -3.277 H24  ILU 64 
ILU H23  H21 H  0 1 N N N 5.933  3.972  41.434 2.675  2.809  -2.937 H23  ILU 65 
ILU H26  H22 H  0 1 N N N 5.867  6.224  39.941 3.836  5.026  -2.715 H26  ILU 66 
ILU H25  H23 H  0 1 N N N 4.141  5.755  39.768 2.709  5.445  -1.402 H25  ILU 67 
ILU H27  H24 H  0 1 N N N 3.792  4.074  37.953 4.579  5.542  0.173  H27  ILU 68 
ILU H28  H25 H  0 1 N N N 5.314  3.473  37.212 5.706  5.122  -1.140 H28  ILU 69 
ILU H29  H26 H  0 1 N N N 5.869  6.047  37.001 6.572  4.494  1.133  H29  ILU 70 
ILU H30  H27 H  0 1 N N N 4.087  6.228  37.143 5.188  3.390  1.318  H30  ILU 71 
ILU H31  H28 H  0 1 N N N 4.543  7.160  35.020 6.719  1.484  1.410  H31  ILU 72 
ILU H32  H29 H  0 1 N N N 3.029  6.195  35.084 8.104  2.588  1.225  H32  ILU 73 
ILU H33  H30 H  0 1 N N N 3.561  6.671  32.760 7.322  0.371  -0.722 H33  ILU 74 
ILU H34  H31 H  0 1 N N N 3.824  4.921  33.067 8.706  1.475  -0.907 H34  ILU 75 
ILU H36  H32 H  0 1 N N N 6.197  5.190  33.155 9.661  0.634  1.222  H36  ILU 76 
ILU H35  H33 H  0 1 N N N 6.066  6.978  33.265 8.276  -0.470 1.406  H35  ILU 77 
ILU H37  H34 H  0 1 N N N 5.196  7.087  30.990 8.879  -1.582 -0.726 H37  ILU 78 
ILU H38  H35 H  0 1 N N N 5.213  5.294  30.873 10.263 -0.479 -0.911 H38  ILU 79 
ILU H40  H36 H  0 1 N N N 7.591  5.208  30.828 11.218 -1.320 1.218  H40  ILU 80 
ILU H39  H37 H  0 1 N N N 7.752  6.884  31.455 9.834  -2.423 1.403  H39  ILU 81 
ILU H41  H39 H  0 1 N N N 8.017  6.492  28.933 10.436 -3.536 -0.730 H41  ILU 82 
ILU H42  H40 H  0 1 N N N 6.249  6.177  28.927 11.821 -2.433 -0.914 H42  ILU 83 
ILU H12  H41 H  0 1 N N N 12.204 5.647  49.862 -8.718 3.241  -0.199 H12  ILU 84 
ILU H13  H42 H  0 1 N N N 13.349 5.022  48.880 -9.476 1.787  -0.565 H13  ILU 85 
ILU H20  H43 H  0 1 N N N 13.561 9.053  39.129 -2.432 -6.189 -1.204 H20  ILU 86 
ILU H22  H44 H  0 1 N N N 4.859  6.568  42.493 1.383  3.546  -0.536 H22  ILU 87 
ILU H43  H45 H  0 1 N N N 8.424  12.344 47.078 -2.388 1.714  3.901  H43  ILU 88 
ILU CL1  CL1 CL 0 0 N Y N 6.825  8.060  29.014 12.183 -4.030 0.837  CL1  ILU 89 
# 
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 
ILU C34  C33  SING N N 1  
ILU C33  C32  SING N N 2  
ILU C32  C31  SING N N 3  
ILU C31  C30  SING N N 4  
ILU C30  C29  SING N N 5  
ILU C29  O04  SING N N 6  
ILU O04  C28  SING N N 7  
ILU C28  C27  SING N N 8  
ILU C27  O03  SING N N 9  
ILU C18  N02  SING N N 10 
ILU O03  C26  SING N N 11 
ILU N02  C11  DOUB N N 12 
ILU C26  C25  SING N N 13 
ILU C11  C09  SING N N 14 
ILU C11  C10  SING N N 15 
ILU C09  C07  DOUB N N 16 
ILU C25  N03  SING N N 17 
ILU C10  C08  DOUB N N 18 
ILU N03  C24  SING N N 19 
ILU C07  C06  SING N N 20 
ILU O02  C24  DOUB N N 21 
ILU C24  C23  SING N N 22 
ILU C08  C06  SING N N 23 
ILU C08  SI01 SING N N 24 
ILU C06  C01  DOUB N N 25 
ILU C23  C05  DOUB Y N 26 
ILU C23  C22  SING Y N 27 
ILU C05  C03  SING Y N 28 
ILU C19  SI01 SING N N 29 
ILU C22  C04  DOUB Y N 30 
ILU SI01 C20  SING N N 31 
ILU SI01 C14  SING N N 32 
ILU C03  C01  SING N N 33 
ILU C03  C02  DOUB Y N 34 
ILU C01  C12  SING N N 35 
ILU C04  C02  SING Y N 36 
ILU C02  C21  SING N N 37 
ILU C12  C14  DOUB Y N 38 
ILU C12  C13  SING Y N 39 
ILU C21  O01  DOUB N N 40 
ILU C21  N04  SING N N 41 
ILU C14  C16  SING Y N 42 
ILU N04  C35  SING N N 43 
ILU C35  N05  TRIP N N 44 
ILU C13  C15  DOUB Y N 45 
ILU C16  C17  DOUB Y N 46 
ILU C15  C17  SING Y N 47 
ILU C17  N01  SING N N 48 
ILU C04  H01  SING N N 49 
ILU C05  H02  SING N N 50 
ILU C07  H03  SING N N 51 
ILU C09  H04  SING N N 52 
ILU C10  H05  SING N N 53 
ILU C13  H06  SING N N 54 
ILU C15  H07  SING N N 55 
ILU C16  H08  SING N N 56 
ILU C18  H11  SING N N 57 
ILU C18  H09  SING N N 58 
ILU C18  H10  SING N N 59 
ILU C19  H14  SING N N 60 
ILU C19  H15  SING N N 61 
ILU C19  H16  SING N N 62 
ILU C20  H18  SING N N 63 
ILU C20  H17  SING N N 64 
ILU C20  H19  SING N N 65 
ILU C22  H21  SING N N 66 
ILU C25  H24  SING N N 67 
ILU C25  H23  SING N N 68 
ILU C26  H26  SING N N 69 
ILU C26  H25  SING N N 70 
ILU C27  H27  SING N N 71 
ILU C27  H28  SING N N 72 
ILU C28  H29  SING N N 73 
ILU C28  H30  SING N N 74 
ILU C29  H31  SING N N 75 
ILU C29  H32  SING N N 76 
ILU C30  H33  SING N N 77 
ILU C30  H34  SING N N 78 
ILU C31  H36  SING N N 79 
ILU C31  H35  SING N N 80 
ILU C32  H37  SING N N 81 
ILU C32  H38  SING N N 82 
ILU C33  H40  SING N N 83 
ILU C33  H39  SING N N 84 
ILU C34  H41  SING N N 85 
ILU C34  H42  SING N N 86 
ILU N01  H12  SING N N 87 
ILU N01  H13  SING N N 88 
ILU N02  H20  SING N N 89 
ILU N03  H22  SING N N 90 
ILU N04  H43  SING N N 91 
ILU C34  CL1  SING N N 92 
# 
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 
ILU InChI            InChI                1.06  "InChI=1S/C35H42ClN5O4Si/c1-39-26-10-13-29-32(22-26)46(2,3)31-21-25(38)9-12-28(31)33(29)30-20-24(8-11-27(30)35(43)41-23-37)34(42)40-15-17-45-19-18-44-16-7-5-4-6-14-36/h8-13,20-22H,4-7,14-19,38H2,1-3H3,(H,40,42)(H,41,43)/p+1/b39-26+" 
ILU InChIKey         InChI                1.06  MOOPIZWXYFKFBC-JBFMKSPFSA-O                                                                                                                                                                                                              
ILU SMILES_CANONICAL CACTVS               3.385 "C[NH+]=C1C=CC2=C(c3ccc(N)cc3[Si](C)(C)C2=C1)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCOCCCCCCCl"                                                                                                                                                    
ILU SMILES           CACTVS               3.385 "C[NH+]=C1C=CC2=C(c3ccc(N)cc3[Si](C)(C)C2=C1)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCOCCCCCCCl"                                                                                                                                                    
ILU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[NH+]=C1C=CC2=C(c3ccc(cc3[Si](C2=C1)(C)C)N)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCOCCCCCCCl"                                                                                                                                                    
ILU SMILES           "OpenEye OEToolkits" 2.0.7 "C[NH+]=C1C=CC2=C(c3ccc(cc3[Si](C2=C1)(C)C)N)c4cc(ccc4C(=O)NC#N)C(=O)NCCOCCOCCCCCCCl"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           ILU 
_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        "[7-azanyl-10-[5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-(cyanocarbamoyl)phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ILU "Create component"  2022-04-06 PDBE 
ILU "Modify descriptor" 2022-08-22 RCSB 
ILU "Initial release"   2023-02-01 RCSB 
# 
