data_ILQ
# 
_chem_comp.id                                    ILQ 
_chem_comp.name                                  "(10R)-7-azanyl-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-2'-cyano-5,5-dimethyl-3-(methylamino)-1'-oxidanylidene-spiro[benzo[b][1]benzosiline-10,3'-isoindole]-5'-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H42 Cl N5 O4 Si" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        660.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ILQ 
_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 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
ILQ C02  C1  C  0 1 N N N N N N -37.587 -7.327  27.336 0.092   2.504  0.964  C02  ILQ 1  
ILQ C04  C2  C  0 1 N N N N N N -37.079 -7.089  24.909 -1.736  3.924  1.724  C04  ILQ 2  
ILQ C05  C3  C  0 1 N N N N N N -35.578 -6.954  24.713 -2.804  4.832  1.110  C05  ILQ 3  
ILQ C07  C4  C  0 1 N N N N N N -34.974 -9.092  23.886 -4.748  4.801  -0.292 C07  ILQ 4  
ILQ C08  C5  C  0 1 N N N N N N -35.211 -9.976  22.666 -5.647  3.862  -1.099 C08  ILQ 5  
ILQ C10  C6  C  0 1 N N N N N N -33.271 -9.629  21.535 -7.181  2.035  -0.867 C10  ILQ 6  
ILQ C11  C7  C  0 1 N N N N N N -32.766 -9.305  20.139 -7.835  1.124  0.174  C11  ILQ 7  
ILQ C12  C8  C  0 1 N N N N N N -33.754 -9.568  19.003 -8.766  0.133  -0.527 C12  ILQ 8  
ILQ C13  C9  C  0 1 N N N N N N -33.053 -9.218  17.686 -9.420  -0.778 0.514  C13  ILQ 9  
ILQ C14  C10 C  0 1 N N N N N N -33.974 -9.234  16.452 -10.351 -1.768 -0.188 C14  ILQ 10 
ILQ C15  C11 C  0 1 N N N N N N -33.110 -9.135  15.185 -11.004 -2.679 0.853  C15  ILQ 11 
ILQ C16  C12 C  0 1 Y N N N N N -38.036 -6.665  28.607 0.915   1.911  -0.114 C16  ILQ 12 
ILQ C17  C13 C  0 1 Y N N N N N -38.750 -7.426  29.559 0.640   2.239  -1.440 C17  ILQ 13 
ILQ C18  C14 C  0 1 Y N N N N N -39.166 -6.827  30.741 1.376   1.716  -2.490 C18  ILQ 14 
ILQ C19  C15 C  0 1 Y N N N N N -38.847 -5.488  30.946 2.415   0.839  -2.159 C19  ILQ 15 
ILQ C20  C16 C  0 1 N N N N N N -39.203 -4.541  32.109 3.367   0.124  -3.012 C20  ILQ 16 
ILQ C22  C17 C  0 1 N N N N N N -38.776 -2.171  32.583 5.198   -1.399 -2.736 C22  ILQ 17 
ILQ C25  C18 C  0 1 Y N N N N N -38.131 -4.726  29.969 2.688   0.512  -0.821 C25  ILQ 18 
ILQ C26  C19 C  0 1 N N R N N N -37.967 -3.325  30.514 3.854   -0.444 -0.828 C26  ILQ 19 
ILQ C27  C20 C  0 1 Y N N N N N -38.649 -2.231  29.458 3.384   -1.771 -0.316 C27  ILQ 20 
ILQ C28  C21 C  0 1 Y N N N N N -40.031 -2.361  29.515 2.816   -2.646 -1.244 C28  ILQ 21 
ILQ C29  C22 C  0 1 Y N N N N N -40.759 -1.526  28.706 2.311   -3.863 -0.850 C29  ILQ 22 
ILQ C30  C23 C  0 1 Y N N N N N -40.099 -0.664  27.852 2.344   -4.241 0.487  C30  ILQ 23 
ILQ C32  C24 C  0 1 N N N N N N -40.148 0.770   25.809 1.210   -6.366 -0.099 C32  ILQ 24 
ILQ C33  C25 C  0 1 Y N N N N N -38.712 -0.594  27.813 2.917   -3.381 1.417  C33  ILQ 25 
ILQ C34  C26 C  0 1 Y N N N N N -37.951 -1.410  28.620 3.443   -2.180 1.001  C34  ILQ 26 
ILQ C36  C27 C  0 1 N N N N N N -35.611 0.461   28.676 5.426   -2.062 3.340  C36  ILQ 27 
ILQ C37  C28 C  0 1 N N N N N N -35.543 -2.158  27.019 3.075   -0.110 3.237  C37  ILQ 28 
ILQ C38  C29 C  0 1 Y N N N N N -36.369 -3.067  30.766 5.019   0.222  -0.163 C38  ILQ 29 
ILQ C39  C30 C  0 1 Y N N N N N -35.551 -2.246  29.995 5.338   0.116  1.175  C39  ILQ 30 
ILQ C40  C31 C  0 1 Y N N N N N -34.192 -2.127  30.355 6.386   0.808  1.735  C40  ILQ 31 
ILQ C41  C32 C  0 1 Y N N N N N -33.692 -2.846  31.462 7.186   1.614  0.931  C41  ILQ 32 
ILQ C43  C33 C  0 1 Y N N N N N -34.549 -3.679  32.216 6.904   1.703  -0.426 C43  ILQ 33 
ILQ C44  C34 C  0 1 Y N N N N N -35.901 -3.808  31.870 5.837   1.021  -0.965 C44  ILQ 34 
ILQ C45  C35 C  0 1 Y N N N N N -37.717 -5.311  28.803 1.960   1.036  0.222  C45  ILQ 35 
ILQ N03  N1  N  0 1 N N N N N N -37.500 -6.515  26.159 -0.918  3.342  0.657  N03  ILQ 36 
ILQ N21  N2  N  0 1 N N N N N N -38.625 -3.306  31.710 4.199   -0.617 -2.260 N21  ILQ 37 
ILQ N23  N3  N  0 1 N N N N N N -39.028 -1.254  33.225 6.035   -2.055 -3.135 N23  ILQ 38 
ILQ N31  N4  N  0 1 N N N N N N -40.847 0.233   26.960 1.810   -5.467 0.890  N31  ILQ 39 
ILQ N42  N5  N  0 1 N N N N N N -32.279 -2.708  31.803 8.256   2.323  1.481  N42  ILQ 40 
ILQ O01  O1  O  0 1 N N N N N N -37.303 -8.482  27.342 0.324   2.231  2.125  O01  ILQ 41 
ILQ O06  O2  O  0 1 N N N N N N -35.263 -7.738  23.596 -3.706  4.045  0.329  O06  ILQ 42 
ILQ O09  O3  O  0 1 N N N N N N -34.642 -9.417  21.506 -6.312  2.960  -0.211 O09  ILQ 43 
ILQ O24  O4  O  0 1 N N N N N N -39.803 -4.808  33.107 3.400   0.192  -4.225 O24  ILQ 44 
ILQ SI35 SI1 SI 0 0 N N N N N N -36.163 -1.316  28.584 4.319   -1.060 2.226  SI35 ILQ 45 
ILQ H042 H1  H  0 0 N N N N N N -37.595 -6.572  24.086 -1.102  4.509  2.391  H042 ILQ 46 
ILQ H041 H2  H  0 0 N N N N N N -37.347 -8.156  24.897 -2.219  3.126  2.289  H041 ILQ 47 
ILQ H052 H3  H  0 0 N N N N N N -35.042 -7.321  25.601 -3.356  5.333  1.906  H052 ILQ 48 
ILQ H051 H4  H  0 0 N N N N N N -35.309 -5.903  24.530 -2.326  5.576  0.474  H051 ILQ 49 
ILQ H071 H5  H  0 0 N N N N N N -35.623 -9.430  24.707 -4.310  5.545  -0.958 H071 ILQ 50 
ILQ H072 H6  H  0 0 N N N N N N -33.921 -9.177  24.193 -5.339  5.302  0.474  H072 ILQ 51 
ILQ H081 H7  H  0 0 N N N N N N -36.294 -10.091 22.513 -6.388  4.447  -1.643 H081 ILQ 52 
ILQ H082 H8  H  0 0 N N N N N N -34.759 -10.963 22.846 -5.041  3.295  -1.805 H082 ILQ 53 
ILQ H102 H9  H  0 0 N N N N N N -33.052 -10.677 21.787 -6.607  1.430  -1.569 H102 ILQ 54 
ILQ H101 H10 H  0 0 N N N N N N -32.798 -8.967  22.275 -7.954  2.582  -1.407 H101 ILQ 55 
ILQ H112 H11 H  0 0 N N N N N N -31.868 -9.913  19.954 -7.062  0.576  0.714  H112 ILQ 56 
ILQ H111 H12 H  0 0 N N N N N N -32.498 -8.238  20.115 -8.410  1.728  0.876  H111 ILQ 57 
ILQ H122 H13 H  0 0 N N N N N N -34.648 -8.939  19.130 -9.539  0.681  -1.067 H122 ILQ 58 
ILQ H121 H14 H  0 0 N N N N N N -34.049 -10.628 19.001 -8.191  -0.471 -1.229 H121 ILQ 59 
ILQ H131 H15 H  0 0 N N N N N N -32.245 -9.946  17.522 -8.647  -1.325 1.054  H131 ILQ 60 
ILQ H132 H16 H  0 0 N N N N N N -32.624 -8.210  17.782 -9.994  -0.174 1.215  H132 ILQ 61 
ILQ H141 H17 H  0 0 N N N N N N -34.665 -8.379  16.496 -11.123 -1.221 -0.728 H141 ILQ 62 
ILQ H142 H18 H  0 0 N N N N N N -34.551 -10.171 16.434 -9.776  -2.373 -0.890 H142 ILQ 63 
ILQ H152 H20 H  0 0 N N N N N N -33.777 -8.999  14.321 -10.232 -3.227 1.393  H152 ILQ 64 
ILQ H153 H21 H  0 0 N N N N N N -32.452 -8.259  15.282 -11.579 -2.075 1.555  H153 ILQ 65 
ILQ H171 H22 H  0 0 N N N N N N -38.971 -8.466  29.369 -0.171  2.920  -1.655 H171 ILQ 66 
ILQ H181 H23 H  0 0 N N N N N N -39.722 -7.385  31.480 1.159   1.974  -3.516 H181 ILQ 67 
ILQ H281 H24 H  0 0 N N N N N N -40.507 -3.082  30.163 2.772   -2.363 -2.285 H281 ILQ 68 
ILQ H291 H25 H  0 0 N N N N N N -41.838 -1.542  28.737 1.885   -4.530 -1.585 H291 ILQ 69 
ILQ H323 H26 H  0 0 N N N N N N -40.827 1.419   25.237 0.375   -5.863 -0.586 H323 ILQ 70 
ILQ H322 H27 H  0 0 N N N N N N -39.280 1.355   26.147 1.957   -6.636 -0.845 H322 ILQ 71 
ILQ H321 H28 H  0 0 N N N N N N -39.806 -0.057  25.169 0.850   -7.266 0.399  H321 ILQ 72 
ILQ H331 H29 H  0 0 N N N N N N -38.228 0.104   27.146 2.948   -3.653 2.462  H331 ILQ 73 
ILQ H362 H30 H  0 0 N N N N N N -35.992 0.916   29.602 4.823   -2.765 3.915  H362 ILQ 74 
ILQ H363 H31 H  0 0 N N N N N N -34.512 0.504   28.672 6.148   -2.612 2.736  H363 ILQ 75 
ILQ H361 H32 H  0 0 N N N N N N -36.003 1.012   27.808 5.955   -1.395 4.021  H361 ILQ 76 
ILQ H372 H33 H  0 0 N N N N N N -34.445 -2.107  26.985 2.247   -0.767 3.504  H372 ILQ 77 
ILQ H373 H34 H  0 0 N N N N N N -35.861 -3.211  27.019 3.552   0.261  4.145  H373 ILQ 78 
ILQ H371 H35 H  0 0 N N N N N N -35.961 -1.648  26.138 2.699   0.731  2.655  H371 ILQ 79 
ILQ H401 H36 H  0 0 N N N N N N -33.535 -1.487  29.785 6.586   0.728  2.793  H401 ILQ 80 
ILQ H431 H37 H  0 0 N N N N N N -34.159 -4.220  33.065 7.527   2.312  -1.064 H431 ILQ 81 
ILQ H441 H38 H  0 0 N N N N N N -36.562 -4.453  32.430 5.629   1.104  -2.021 H441 ILQ 82 
ILQ H451 H39 H  0 0 N N N N N N -37.166 -4.752  28.061 2.179   0.783  1.249  H451 ILQ 83 
ILQ H031 H40 H  0 0 N N N N N N -37.733 -5.544  26.207 -1.103  3.560  -0.269 H031 ILQ 84 
ILQ H311 H41 H  0 0 N N N N N N -41.160 1.008   27.509 1.838   -5.724 1.825  H311 ILQ 85 
ILQ H421 H42 H  0 0 N N N N N N -32.072 -3.272  32.603 8.446   2.256  2.430  H421 ILQ 86 
ILQ H422 H43 H  0 0 N N N N N N -31.719 -3.007  31.030 8.809   2.883  0.914  H422 ILQ 87 
ILQ CL1  CL1 CL 0 0 N Y N N N N -32.323 -10.248 14.957 -12.102 -3.847 0.026  CL1  ILQ 88 
# 
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 
ILQ C15  C14  SING N N 1  
ILQ C14  C13  SING N N 2  
ILQ C13  C12  SING N N 3  
ILQ C12  C11  SING N N 4  
ILQ C11  C10  SING N N 5  
ILQ O09  C10  SING N N 6  
ILQ O09  C08  SING N N 7  
ILQ C08  C07  SING N N 8  
ILQ O06  C07  SING N N 9  
ILQ O06  C05  SING N N 10 
ILQ C05  C04  SING N N 11 
ILQ C04  N03  SING N N 12 
ILQ C32  N31  SING N N 13 
ILQ N03  C02  SING N N 14 
ILQ N31  C30  SING N N 15 
ILQ C37  SI35 SING N N 16 
ILQ C02  O01  DOUB N N 17 
ILQ C02  C16  SING N N 18 
ILQ C33  C30  DOUB Y N 19 
ILQ C33  C34  SING Y N 20 
ILQ C30  C29  SING Y N 21 
ILQ SI35 C34  SING N N 22 
ILQ SI35 C36  SING N N 23 
ILQ SI35 C39  SING N N 24 
ILQ C16  C45  DOUB Y N 25 
ILQ C16  C17  SING Y N 26 
ILQ C34  C27  DOUB Y N 27 
ILQ C29  C28  DOUB Y N 28 
ILQ C45  C25  SING Y N 29 
ILQ C27  C28  SING Y N 30 
ILQ C27  C26  SING N N 31 
ILQ C17  C18  DOUB Y N 32 
ILQ C25  C26  SING N N 33 
ILQ C25  C19  DOUB Y N 34 
ILQ C39  C40  SING Y N 35 
ILQ C39  C38  DOUB Y N 36 
ILQ C40  C41  DOUB Y N 37 
ILQ C26  C38  SING N N 38 
ILQ C26  N21  SING N N 39 
ILQ C18  C19  SING Y N 40 
ILQ C38  C44  SING Y N 41 
ILQ C19  C20  SING N N 42 
ILQ C41  N42  SING N N 43 
ILQ C41  C43  SING Y N 44 
ILQ N21  C20  SING N N 45 
ILQ N21  C22  SING N N 46 
ILQ C44  C43  DOUB Y N 47 
ILQ C20  O24  DOUB N N 48 
ILQ C22  N23  TRIP N N 49 
ILQ C04  H042 SING N N 50 
ILQ C04  H041 SING N N 51 
ILQ C05  H052 SING N N 52 
ILQ C05  H051 SING N N 53 
ILQ C07  H071 SING N N 54 
ILQ C07  H072 SING N N 55 
ILQ C08  H081 SING N N 56 
ILQ C08  H082 SING N N 57 
ILQ C10  H102 SING N N 58 
ILQ C10  H101 SING N N 59 
ILQ C11  H112 SING N N 60 
ILQ C11  H111 SING N N 61 
ILQ C12  H122 SING N N 62 
ILQ C12  H121 SING N N 63 
ILQ C13  H131 SING N N 64 
ILQ C13  H132 SING N N 65 
ILQ C14  H141 SING N N 66 
ILQ C14  H142 SING N N 67 
ILQ C15  H152 SING N N 68 
ILQ C15  H153 SING N N 69 
ILQ C17  H171 SING N N 70 
ILQ C18  H181 SING N N 71 
ILQ C28  H281 SING N N 72 
ILQ C29  H291 SING N N 73 
ILQ C32  H323 SING N N 74 
ILQ C32  H322 SING N N 75 
ILQ C32  H321 SING N N 76 
ILQ C33  H331 SING N N 77 
ILQ C36  H362 SING N N 78 
ILQ C36  H363 SING N N 79 
ILQ C36  H361 SING N N 80 
ILQ C37  H372 SING N N 81 
ILQ C37  H373 SING N N 82 
ILQ C37  H371 SING N N 83 
ILQ C40  H401 SING N N 84 
ILQ C43  H431 SING N N 85 
ILQ C44  H441 SING N N 86 
ILQ C45  H451 SING N N 87 
ILQ N03  H031 SING N N 88 
ILQ N31  H311 SING N N 89 
ILQ N42  H421 SING N N 90 
ILQ N42  H422 SING N N 91 
ILQ C15  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 
ILQ 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)35(29)30-20-24(8-11-27(30)34(43)41(35)23-37)33(42)40-15-17-45-19-18-44-16-7-5-4-6-14-36/h8-13,20-22,39H,4-7,14-19,38H2,1-3H3,(H,40,42)/t35-/m1/s1" 
ILQ InChIKey         InChI                1.06  FJKIBVRSCRUAPC-PGUFJCEWSA-N                                                                                                                                                                                                          
ILQ SMILES_CANONICAL CACTVS               3.385 "CNc1ccc2c(c1)[Si](C)(C)c3cc(N)ccc3[C@@]24N(C#N)C(=O)c5ccc(cc45)C(=O)NCCOCCOCCCCCCCl"                                                                                                                                                
ILQ SMILES           CACTVS               3.385 "CNc1ccc2c(c1)[Si](C)(C)c3cc(N)ccc3[C]24N(C#N)C(=O)c5ccc(cc45)C(=O)NCCOCCOCCCCCCCl"                                                                                                                                                  
ILQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1ccc2c(c1)[Si](c3cc(ccc3[C@]24c5cc(ccc5C(=O)N4C#N)C(=O)NCCOCCOCCCCCCCl)N)(C)C"                                                                                                                                                   
ILQ SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1ccc2c(c1)[Si](c3cc(ccc3C24c5cc(ccc5C(=O)N4C#N)C(=O)NCCOCCOCCCCCCCl)N)(C)C"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           ILQ 
_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        "(10~{R})-7-azanyl-~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-2'-cyano-5,5-dimethyl-3-(methylamino)-1'-oxidanylidene-spiro[benzo[b][1]benzosiline-10,3'-isoindole]-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 
ILQ "Create component"  2022-04-06 PDBE 
ILQ "Modify descriptor" 2022-08-22 RCSB 
ILQ "Initial release"   2023-02-01 RCSB 
ILQ "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ILQ 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_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   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
