data_A1INZ
# 
_chem_comp.id                                    A1INZ 
_chem_comp.name                                  "2-cyclohexyl-18,19-dimethoxy-13-methyl-11,17-dioxa-4-aza-1lambda5,18lambda5-diphospha-1,15-distannatetracyclo[13.4.0.04,9.016,20]nonadecane-3,10-quinone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H44 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-11 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        568.704 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INZ 
_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        9GPY 
_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 
A1INZ C4  C1  C 0 1 Y N N N N N 13.983 7.489  13.104 -2.091 1.100  -0.381 C4  A1INZ 1  
A1INZ C14 C2  C 0 1 N N N N N N 16.649 2.721  16.012 5.874  -1.631 -0.260 C14 A1INZ 2  
A1INZ C5  C3  C 0 1 Y N N N N N 13.215 6.674  13.914 -0.836 1.516  0.021  C5  A1INZ 3  
A1INZ C6  C4  C 0 1 Y N N N N N 13.345 6.738  15.298 -0.586 2.864  0.234  C6  A1INZ 4  
A1INZ C11 C5  C 0 1 N N N N N N 12.262 3.901  18.117 4.239  3.085  0.147  C11 A1INZ 5  
A1INZ C7  C6  C 0 1 Y N N N N N 14.342 7.540  15.876 -1.595 3.797  0.025  C7  A1INZ 6  
A1INZ C8  C7  C 0 1 N N N N N N 13.623 8.270  17.979 -0.875 5.866  -0.904 C8  A1INZ 7  
A1INZ C9  C8  C 0 1 N N N N N N 11.880 4.862  15.814 1.773  2.740  -0.043 C9  A1INZ 8  
A1INZ C10 C9  C 0 1 N N N N N N 11.239 4.288  17.064 2.972  2.691  0.908  C10 A1INZ 9  
A1INZ C12 C10 C 0 1 Y N N N N N 14.609 3.774  17.206 4.692  0.622  -0.006 C12 A1INZ 10 
A1INZ C13 C11 C 0 1 Y N N N N N 15.296 2.743  16.630 5.805  -0.127 -0.186 C13 A1INZ 11 
A1INZ N1  N1  N 0 1 Y N N N N N 13.421 3.250  17.518 5.100  1.911  -0.010 N1  A1INZ 12 
A1INZ N2  N2  N 0 1 Y N N N N N 14.507 1.626  16.696 6.828  0.730  -0.283 N2  A1INZ 13 
A1INZ C3  C12 C 0 1 Y N N N N N 14.943 8.326  13.686 -3.097 2.027  -0.585 C3  A1INZ 14 
A1INZ N3  N3  N 0 1 Y N N N N N 13.366 1.940  17.244 6.377  1.931  -0.175 N3  A1INZ 15 
A1INZ C1  C13 C 0 1 N N N N N N 16.696 10.075 14.910 -5.114 3.779  -1.003 C1  A1INZ 16 
A1INZ O1  O1  O 0 1 N N N N N N 16.031 9.104  15.730 -3.845 4.285  -0.584 O1  A1INZ 17 
A1INZ C2  C14 C 0 1 Y N N N N N 15.144 8.326  15.062 -2.854 3.375  -0.383 C2  A1INZ 18 
A1INZ O2  O2  O 0 1 N N N N N N 14.562 7.523  17.239 -1.349 5.121  0.220  O2  A1INZ 19 
A1INZ O3  O3  O 0 1 N N N N N N 12.630 6.014  16.231 0.642  3.274  0.649  O3  A1INZ 20 
A1INZ C15 C15 C 0 1 N N R N N N 16.692 3.509  14.700 4.695  -2.230 0.510  C15 A1INZ 21 
A1INZ C16 C16 C 0 1 N N N N N N 18.096 3.639  14.185 4.201  -1.222 1.550  C16 A1INZ 22 
A1INZ C17 C17 C 0 1 N N N N N N 15.789 2.864  13.660 3.558  -2.558 -0.459 C17 A1INZ 23 
A1INZ O4  O4  O 0 1 N N N N N N 15.596 3.752  12.554 2.293  -2.492 0.249  O4  A1INZ 24 
A1INZ C18 C18 C 0 1 N N N N N N 15.428 3.146  11.354 1.276  -3.231 -0.225 C18 A1INZ 25 
A1INZ O5  O5  O 0 1 N N N N N N 15.368 1.961  11.203 1.429  -3.911 -1.212 O5  A1INZ 26 
A1INZ C19 C19 C 0 1 N N S N N N 15.201 4.136  10.228 -0.055 -3.209 0.479  C19 A1INZ 27 
A1INZ C20 C20 C 0 1 N N N N N N 16.322 3.952  9.244  -0.588 -4.633 0.629  C20 A1INZ 28 
A1INZ C21 C21 C 0 1 N N N N N N 17.660 4.474  9.786  -0.966 -5.194 -0.742 C21 A1INZ 29 
A1INZ C22 C22 C 0 1 N N N N N N 17.544 5.976  10.046 -2.075 -4.331 -1.355 C22 A1INZ 30 
A1INZ C23 C23 C 0 1 N N N N N N 16.374 6.246  11.021 -1.553 -2.907 -1.547 C23 A1INZ 31 
A1INZ N4  N4  N 0 1 N N N N N N 15.131 5.532  10.688 -1.009 -2.404 -0.286 N4  A1INZ 32 
A1INZ C24 C24 C 0 1 N N N N N N 13.923 6.007  11.053 -1.386 -1.194 0.176  C24 A1INZ 33 
A1INZ O6  O6  O 0 1 N N N N N N 12.968 5.263  10.971 -0.933 -0.775 1.220  O6  A1INZ 34 
A1INZ C25 C25 C 0 1 N N S N N N 13.782 7.454  11.587 -2.369 -0.363 -0.607 C25 A1INZ 35 
A1INZ C26 C26 C 0 1 N N N N N N 12.415 8.041  11.182 -3.791 -0.688 -0.144 C26 A1INZ 36 
A1INZ C27 C27 C 0 1 N N N N N N 12.338 8.275  9.681  -3.920 -0.397 1.352  C27 A1INZ 37 
A1INZ C28 C28 C 0 1 N N N N N N 10.969 8.867  9.306  -5.342 -0.721 1.814  C28 A1INZ 38 
A1INZ C29 C29 C 0 1 N N N N N N 10.710 10.178 10.039 -5.637 -2.200 1.555  C29 A1INZ 39 
A1INZ C30 C30 C 0 1 N N N N N N 10.774 9.992  11.544 -5.508 -2.491 0.059  C30 A1INZ 40 
A1INZ C31 C31 C 0 1 N N N N N N 12.101 9.347  11.934 -4.086 -2.167 -0.403 C31 A1INZ 41 
A1INZ H17 H1  H 0 1 N N N N N N 16.930 1.677  15.809 5.825  -1.946 -1.302 H17 A1INZ 42 
A1INZ H16 H2  H 0 1 N N N N N N 17.369 3.164  16.716 6.810  -1.974 0.181  H16 A1INZ 43 
A1INZ H5  H3  H 0 1 N N N N N N 12.511 5.985  13.471 -0.049 0.792  0.171  H5  A1INZ 44 
A1INZ H13 H4  H 0 1 N N N N N N 12.593 4.808  18.644 3.967  3.470  -0.836 H13 A1INZ 45 
A1INZ H14 H5  H 0 1 N N N N N N 11.794 3.210  18.834 4.772  3.855  0.704  H14 A1INZ 46 
A1INZ H7  H6  H 0 1 N N N N N N 13.866 8.207  19.050 -0.721 6.905  -0.612 H7  A1INZ 47 
A1INZ H8  H7  H 0 1 N N N N N N 13.656 9.321  17.657 0.067  5.441  -1.250 H8  A1INZ 48 
A1INZ H6  H8  H 0 1 N N N N N N 12.615 7.865  17.807 -1.611 5.820  -1.706 H6  A1INZ 49 
A1INZ H9  H9  H 0 1 N N N N N N 11.105 5.155  15.090 2.011  3.375  -0.896 H9  A1INZ 50 
A1INZ H10 H10 H 0 1 N N N N N N 12.549 4.119  15.355 1.544  1.733  -0.391 H10 A1INZ 51 
A1INZ H11 H11 H 0 1 N N N N N N 10.561 5.042  17.491 3.083  1.680  1.300  H11 A1INZ 52 
A1INZ H12 H12 H 0 1 N N N N N N 10.663 3.393  16.786 2.811  3.386  1.732  H12 A1INZ 53 
A1INZ H15 H13 H 0 1 N N N N N N 14.950 4.785  17.372 3.681  0.262  0.115  H15 A1INZ 54 
A1INZ H4  H14 H 0 1 N N N N N N 15.533 8.978  13.060 -4.076 1.698  -0.903 H4  A1INZ 55 
A1INZ H2  H15 H 0 1 N N N N N N 17.394 10.660 15.527 -5.497 3.089  -0.250 H2  A1INZ 56 
A1INZ H3  H16 H 0 1 N N N N N N 17.253 9.561  14.113 -5.812 4.607  -1.126 H3  A1INZ 57 
A1INZ H1  H17 H 0 1 N N N N N N 15.951 10.748 14.461 -5.001 3.255  -1.952 H1  A1INZ 58 
A1INZ H18 H18 H 0 1 N N N N N N 16.307 4.519  14.902 5.017  -3.142 1.013  H18 A1INZ 59 
A1INZ H20 H19 H 0 1 N N N N N N 18.727 4.107  14.954 3.356  -0.666 1.144  H20 A1INZ 60 
A1INZ H21 H20 H 0 1 N N N N N N 18.492 2.641  13.943 3.890  -1.752 2.450  H21 A1INZ 61 
A1INZ H19 H21 H 0 1 N N N N N N 18.098 4.263  13.279 5.007  -0.530 1.796  H19 A1INZ 62 
A1INZ H23 H22 H 0 1 N N N N N N 14.815 2.635  14.117 3.557  -1.836 -1.276 H23 A1INZ 63 
A1INZ H22 H23 H 0 1 N N N N N N 16.254 1.934  13.302 3.700  -3.561 -0.860 H22 A1INZ 64 
A1INZ H24 H24 H 0 1 N N N N N N 14.255 3.879  9.729  0.070  -2.768 1.470  H24 A1INZ 65 
A1INZ H26 H25 H 0 1 N N N N N N 16.076 4.498  8.321  0.180  -5.262 1.079  H26 A1INZ 66 
A1INZ H25 H26 H 0 1 N N N N N N 16.424 2.880  9.020  -1.468 -4.624 1.272  H25 A1INZ 67 
A1INZ H27 H27 H 0 1 N N N N N N 17.904 3.956  10.725 -0.093 -5.181 -1.393 H27 A1INZ 68 
A1INZ H28 H28 H 0 1 N N N N N N 18.454 4.288  9.048  -1.322 -6.219 -0.630 H28 A1INZ 69 
A1INZ H29 H29 H 0 1 N N N N N N 18.481 6.344  10.488 -2.368 -4.745 -2.319 H29 A1INZ 70 
A1INZ H30 H30 H 0 1 N N N N N N 17.357 6.498  9.096  -2.936 -4.317 -0.687 H30 A1INZ 71 
A1INZ H31 H31 H 0 1 N N N N N N 16.688 5.939  12.029 -0.770 -2.907 -2.305 H31 A1INZ 72 
A1INZ H32 H32 H 0 1 N N N N N N 16.163 7.326  11.016 -2.370 -2.262 -1.871 H32 A1INZ 73 
A1INZ H33 H33 H 0 1 N N N N N N 14.568 8.066  11.121 -2.273 -0.591 -1.668 H33 A1INZ 74 
A1INZ H34 H34 H 0 1 N N N N N N 11.642 7.306  11.451 -4.502 -0.073 -0.697 H34 A1INZ 75 
A1INZ H36 H35 H 0 1 N N N N N N 12.476 7.318  9.156  -3.209 -1.011 1.905  H36 A1INZ 76 
A1INZ H35 H36 H 0 1 N N N N N N 13.131 8.975  9.381  -3.710 0.657  1.537  H35 A1INZ 77 
A1INZ H37 H37 H 0 1 N N N N N N 10.944 9.052  8.222  -5.434 -0.514 2.880  H37 A1INZ 78 
A1INZ H38 H38 H 0 1 N N N N N N 10.182 8.146  9.573  -6.053 -0.107 1.262  H38 A1INZ 79 
A1INZ H39 H39 H 0 1 N N N N N N 11.470 10.914 9.736  -4.926 -2.815 2.108  H39 A1INZ 80 
A1INZ H40 H40 H 0 1 N N N N N N 9.711  10.549 9.766  -6.650 -2.431 1.885  H40 A1INZ 81 
A1INZ H41 H41 H 0 1 N N N N N N 10.687 10.972 12.036 -5.719 -3.545 -0.126 H41 A1INZ 82 
A1INZ H42 H42 H 0 1 N N N N N N 9.945  9.344  11.867 -6.219 -1.877 -0.493 H42 A1INZ 83 
A1INZ H44 H43 H 0 1 N N N N N N 12.073 9.126  13.011 -3.994 -2.374 -1.469 H44 A1INZ 84 
A1INZ H43 H44 H 0 1 N N N N N N 12.907 10.066 11.728 -3.375 -2.781 0.149  H43 A1INZ 85 
# 
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 
A1INZ C20 C21 SING N N 1  
A1INZ C20 C19 SING N N 2  
A1INZ C28 C27 SING N N 3  
A1INZ C28 C29 SING N N 4  
A1INZ C27 C26 SING N N 5  
A1INZ C21 C22 SING N N 6  
A1INZ C29 C30 SING N N 7  
A1INZ C22 C23 SING N N 8  
A1INZ C19 N4  SING N N 9  
A1INZ C19 C18 SING N N 10 
A1INZ N4  C23 SING N N 11 
A1INZ N4  C24 SING N N 12 
A1INZ O6  C24 DOUB N N 13 
A1INZ C24 C25 SING N N 14 
A1INZ C26 C25 SING N N 15 
A1INZ C26 C31 SING N N 16 
A1INZ O5  C18 DOUB N N 17 
A1INZ C18 O4  SING N N 18 
A1INZ C30 C31 SING N N 19 
A1INZ C25 C4  SING N N 20 
A1INZ O4  C17 SING N N 21 
A1INZ C4  C3  DOUB Y N 22 
A1INZ C4  C5  SING Y N 23 
A1INZ C17 C15 SING N N 24 
A1INZ C3  C2  SING Y N 25 
A1INZ C5  C6  DOUB Y N 26 
A1INZ C16 C15 SING N N 27 
A1INZ C15 C14 SING N N 28 
A1INZ C1  O1  SING N N 29 
A1INZ C2  O1  SING N N 30 
A1INZ C2  C7  DOUB Y N 31 
A1INZ C6  C7  SING Y N 32 
A1INZ C6  O3  SING N N 33 
A1INZ C9  O3  SING N N 34 
A1INZ C9  C10 SING N N 35 
A1INZ C7  O2  SING N N 36 
A1INZ C14 C13 SING N N 37 
A1INZ C13 N2  SING Y N 38 
A1INZ C13 C12 DOUB Y N 39 
A1INZ N2  N3  DOUB Y N 40 
A1INZ C10 C11 SING N N 41 
A1INZ C12 N1  SING Y N 42 
A1INZ O2  C8  SING N N 43 
A1INZ N3  N1  SING Y N 44 
A1INZ N1  C11 SING N N 45 
A1INZ C14 H17 SING N N 46 
A1INZ C14 H16 SING N N 47 
A1INZ C5  H5  SING N N 48 
A1INZ C11 H13 SING N N 49 
A1INZ C11 H14 SING N N 50 
A1INZ C8  H7  SING N N 51 
A1INZ C8  H8  SING N N 52 
A1INZ C8  H6  SING N N 53 
A1INZ C9  H9  SING N N 54 
A1INZ C9  H10 SING N N 55 
A1INZ C10 H11 SING N N 56 
A1INZ C10 H12 SING N N 57 
A1INZ C12 H15 SING N N 58 
A1INZ C3  H4  SING N N 59 
A1INZ C1  H2  SING N N 60 
A1INZ C1  H3  SING N N 61 
A1INZ C1  H1  SING N N 62 
A1INZ C15 H18 SING N N 63 
A1INZ C16 H20 SING N N 64 
A1INZ C16 H21 SING N N 65 
A1INZ C16 H19 SING N N 66 
A1INZ C17 H23 SING N N 67 
A1INZ C17 H22 SING N N 68 
A1INZ C19 H24 SING N N 69 
A1INZ C20 H26 SING N N 70 
A1INZ C20 H25 SING N N 71 
A1INZ C21 H27 SING N N 72 
A1INZ C21 H28 SING N N 73 
A1INZ C22 H29 SING N N 74 
A1INZ C22 H30 SING N N 75 
A1INZ C23 H31 SING N N 76 
A1INZ C23 H32 SING N N 77 
A1INZ C25 H33 SING N N 78 
A1INZ C26 H34 SING N N 79 
A1INZ C27 H36 SING N N 80 
A1INZ C27 H35 SING N N 81 
A1INZ C28 H37 SING N N 82 
A1INZ C28 H38 SING N N 83 
A1INZ C29 H39 SING N N 84 
A1INZ C29 H40 SING N N 85 
A1INZ C30 H41 SING N N 86 
A1INZ C30 H42 SING N N 87 
A1INZ C31 H44 SING N N 88 
A1INZ C31 H43 SING N N 89 
# 
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 
A1INZ InChI            InChI                1.06  "InChI=1S/C31H44N4O6/c1-21-16-24-19-34(33-32-24)13-9-15-40-27-18-23(17-26(38-2)29(27)39-3)28(22-10-5-4-6-11-22)30(36)35-14-8-7-12-25(35)31(37)41-20-21/h17-19,21-22,25,28H,4-16,20H2,1-3H3/t21-,25+,28+/m1/s1" 
A1INZ InChIKey         InChI                1.06  XNYXIOZDJFQUQO-ZNFSXRAMSA-N                                                                                                                                                                                    
A1INZ SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OCCCn3cc(C[C@@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                                
A1INZ SMILES           CACTVS               3.385 "COc1cc2cc(OCCCn3cc(C[CH](C)COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                                     
A1INZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1Cc2cn(nn2)CCCOc3cc(cc(c3OC)OC)[C@@H](C(=O)N4CCCC[C@H]4C(=O)OC1)C5CCCCC5"                                                                                                                              
A1INZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1Cc2cn(nn2)CCCOc3cc(cc(c3OC)OC)C(C(=O)N4CCCCC4C(=O)OC1)C5CCCCC5"                                                                                                                                            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1INZ "Create component" 2024-09-11 PDBE 
A1INZ "Initial release"  2025-01-15 RCSB 
# 
