data_A1INQ
# 
_chem_comp.id                                    A1INQ 
_chem_comp.name                                  "3-cyclohexyl-19,20-dimethoxy-17-methyl-11,18-dioxa-1,17lambda5-diphospha-19lambda5-stannapentacyclo[17.3.1.04,9.04,13.015,20]tricosane-2,10-quinone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H46 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                        582.731 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INQ 
_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        9GPQ 
_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 
A1INQ C4  C1  C 0 1 Y N N N N N -6.017  -17.754 -19.755 1.827  1.304  0.437  C4  A1INQ 1  
A1INQ C14 C2  C 0 1 Y N N N N N -11.167 -18.671 -17.698 -6.072 -1.068 -0.054 C14 A1INQ 2  
A1INQ C5  C3  C 0 1 Y N N N N N -6.345  -18.964 -19.175 0.592  1.364  -0.173 C5  A1INQ 3  
A1INQ C6  C4  C 0 1 Y N N N N N -6.554  -19.073 -17.817 -0.083 2.573  -0.285 C6  A1INQ 4  
A1INQ C11 C5  C 0 1 N N N N N N -8.205  -21.746 -18.412 -3.647 2.171  -0.966 C11 A1INQ 5  
A1INQ C7  C6  C 0 1 Y N N N N N -6.441  -17.948 -17.016 0.486  3.732  0.232  C7  A1INQ 6  
A1INQ C8  C7  C 0 1 N N N N N N -7.795  -17.537 -15.109 0.097  5.702  -1.043 C8  A1INQ 7  
A1INQ C9  C8  C 0 1 N N R N N N -7.884  -21.151 -17.069 -2.477 2.667  -0.112 C9  A1INQ 8  
A1INQ C10 C9  C 0 1 N N N N N N -7.451  -22.161 -16.041 -2.307 1.770  1.114  C10 A1INQ 9  
A1INQ C12 C10 C 0 1 N N N N N N -9.715  -21.860 -18.400 -4.972 2.346  -0.228 C12 A1INQ 10 
A1INQ C13 C11 C 0 1 Y N N N N N -10.616 -19.525 -18.594 -5.078 -0.151 -0.028 C13 A1INQ 11 
A1INQ N1  N1  N 0 1 Y N N N N N -10.311 -20.624 -17.903 -5.669 1.057  -0.176 N1  A1INQ 12 
A1INQ N2  N2  N 0 1 Y N N N N N -11.095 -19.237 -16.478 -7.211 -0.384 -0.201 N2  A1INQ 13 
A1INQ C3  C12 C 0 1 Y N N N N N -5.864  -16.641 -18.955 2.388  2.461  0.961  C3  A1INQ 14 
A1INQ N3  N3  N 0 1 Y N N N N N -10.610 -20.457 -16.602 -6.940 0.873  -0.268 N3  A1INQ 15 
A1INQ C1  C13 C 0 1 N N N N N N -5.423  -14.425 -17.229 3.561  4.666  1.995  C1  A1INQ 16 
A1INQ O1  O1  O 0 1 N N N N N N -5.912  -15.682 -16.728 2.285  4.801  1.366  O1  A1INQ 17 
A1INQ C2  C14 C 0 1 Y N N N N N -6.071  -16.732 -17.588 1.724  3.672  0.857  C2  A1INQ 18 
A1INQ O2  O2  O 0 1 N N N N N N -6.587  -18.052 -15.647 -0.166 4.921  0.124  O2  A1INQ 19 
A1INQ O3  O3  O 0 1 N N N N N N -6.786  -20.256 -17.151 -1.289 2.633  -0.903 O3  A1INQ 20 
A1INQ C15 C15 C 0 1 N N N N N N -11.635 -17.278 -17.868 -5.917 -2.563 0.058  C15 A1INQ 21 
A1INQ C16 C16 C 0 1 N N N N N N -10.326 -16.481 -17.939 -4.629 -2.997 -0.643 C16 A1INQ 22 
A1INQ C17 C17 C 0 1 N N N N N N -10.604 -15.126 -18.458 -3.425 -2.684 0.246  C17 A1INQ 23 
A1INQ C18 C18 C 0 1 N N N N N N -9.359  -14.508 -18.978 -2.564 -3.938 0.412  C18 A1INQ 24 
A1INQ O4  O4  O 0 1 N N N N N N -8.878  -15.225 -20.151 -1.317 -3.772 -0.309 O4  A1INQ 25 
A1INQ C19 C19 C 0 1 N N N N N N -9.269  -14.734 -21.332 -0.204 -3.541 0.400  C19 A1INQ 26 
A1INQ O5  O5  O 0 1 N N N N N N -9.960  -13.785 -21.473 -0.258 -3.437 1.602  O5  A1INQ 27 
A1INQ C20 C20 C 0 1 N N S N N N -8.658  -15.512 -22.513 1.128  -3.417 -0.295 C20 A1INQ 28 
A1INQ C21 C21 C 0 1 N N N N N N -9.761  -15.876 -23.521 1.878  -4.753 -0.188 C21 A1INQ 29 
A1INQ C22 C22 C 0 1 N N N N N N -10.632 -16.973 -22.993 3.380  -4.472 -0.148 C22 A1INQ 30 
A1INQ C23 C23 C 0 1 N N N N N N -9.792  -18.202 -22.701 3.763  -3.768 1.149  C23 A1INQ 31 
A1INQ C24 C24 C 0 1 N N N N N N -8.672  -17.892 -21.716 2.730  -2.706 1.522  C24 A1INQ 32 
A1INQ N4  N4  N 0 1 N N N N N N -7.895  -16.694 -22.088 1.924  -2.362 0.347  N4  A1INQ 33 
A1INQ C25 C25 C 0 1 N N N N N N -6.574  -16.523 -21.845 1.922  -1.116 -0.166 C25 A1INQ 34 
A1INQ O6  O6  O 0 1 N N N N N N -6.011  -15.447 -21.983 1.389  -0.927 -1.245 O6  A1INQ 35 
A1INQ C26 C26 C 0 1 N N S N N N -5.770  -17.677 -21.255 2.601  0.017  0.551  C26 A1INQ 36 
A1INQ C27 C27 C 0 1 N N N N N N -4.272  -17.569 -21.594 3.996  0.221  -0.052 C27 A1INQ 37 
A1INQ C28 C28 C 0 1 N N N N N N -4.042  -17.740 -23.097 3.866  0.520  -1.547 C28 A1INQ 38 
A1INQ C29 C29 C 0 1 N N N N N N -2.578  -17.649 -23.463 5.258  0.724  -2.149 C29 A1INQ 39 
A1INQ C30 C30 C 0 1 N N N N N N -1.756  -18.672 -22.709 6.089  -0.546 -1.954 C30 A1INQ 40 
A1INQ C31 C31 C 0 1 N N N N N N -1.986  -18.539 -21.234 6.219  -0.845 -0.459 C31 A1INQ 41 
A1INQ C32 C32 C 0 1 N N N N N N -3.444  -18.629 -20.873 4.827  -1.049 0.143  C32 A1INQ 42 
A1INQ H5  H1  H 0 1 N N N N N N -6.439  -19.841 -19.798 0.122  0.471  -0.558 H5  A1INQ 43 
A1INQ H14 H2  H 0 1 N N N N N N -7.737  -22.735 -18.525 -3.676 2.744  -1.897 H14 A1INQ 44 
A1INQ H13 H3  H 0 1 N N N N N N -7.868  -21.086 -19.225 -3.495 1.119  -1.209 H13 A1INQ 45 
A1INQ H7  H4  H 0 1 N N N N N N -7.799  -17.674 -14.018 -0.425 6.655  -0.968 H7  A1INQ 46 
A1INQ H8  H5  H 0 1 N N N N N N -7.873  -16.465 -15.344 1.169  5.881  -1.127 H8  A1INQ 47 
A1INQ H6  H6  H 0 1 N N N N N N -8.650  -18.072 -15.549 -0.251 5.165  -1.926 H6  A1INQ 48 
A1INQ H9  H7  H 0 1 N N N N N N -8.773  -20.622 -16.694 -2.671 3.691  0.209  H9  A1INQ 49 
A1INQ H12 H8  H 0 1 N N N N N N -7.236  -21.649 -15.091 -2.108 0.748  0.792  H12 A1INQ 50 
A1INQ H10 H9  H 0 1 N N N N N N -8.255  -22.896 -15.887 -1.473 2.132  1.716  H10 A1INQ 51 
A1INQ H11 H10 H 0 1 N N N N N N -6.545  -22.677 -16.393 -3.220 1.792  1.709  H11 A1INQ 52 
A1INQ H15 H11 H 0 1 N N N N N N -10.073 -22.050 -19.423 -4.807 2.716  0.780  H15 A1INQ 53 
A1INQ H16 H12 H 0 1 N N N N N N -10.011 -22.694 -17.747 -5.594 3.063  -0.771 H16 A1INQ 54 
A1INQ H17 H13 H 0 1 N N N N N N -10.457 -19.352 -19.648 -4.023 -0.346 0.089  H17 A1INQ 55 
A1INQ H4  H14 H 0 1 N N N N N N -5.582  -15.696 -19.395 3.343  2.420  1.464  H4  A1INQ 56 
A1INQ H2  H15 H 0 1 N N N N N N -5.359  -13.701 -16.404 3.481  3.975  2.834  H2  A1INQ 57 
A1INQ H3  H16 H 0 1 N N N N N N -4.425  -14.569 -17.669 4.282  4.280  1.275  H3  A1INQ 58 
A1INQ H1  H17 H 0 1 N N N N N N -6.111  -14.044 -17.998 3.894  5.639  2.356  H1  A1INQ 59 
A1INQ H19 H18 H 0 1 N N N N N N -12.246 -16.959 -17.011 -5.874 -2.847 1.109  H19 A1INQ 60 
A1INQ H18 H19 H 0 1 N N N N N N -12.217 -17.167 -18.795 -6.769 -3.052 -0.416 H18 A1INQ 61 
A1INQ H21 H20 H 0 1 N N N N N N -9.620  -16.993 -18.610 -4.668 -4.068 -0.841 H21 A1INQ 62 
A1INQ H20 H21 H 0 1 N N N N N N -9.887  -16.406 -16.933 -4.531 -2.461 -1.587 H20 A1INQ 63 
A1INQ H23 H22 H 0 1 N N N N N N -11.007 -14.502 -17.647 -2.828 -1.897 -0.217 H23 A1INQ 64 
A1INQ H22 H23 H 0 1 N N N N N N -11.343 -15.193 -19.270 -3.770 -2.347 1.224  H22 A1INQ 65 
A1INQ H25 H24 H 0 1 N N N N N N -8.587  -14.538 -18.195 -2.361 -4.101 1.470  H25 A1INQ 66 
A1INQ H24 H25 H 0 1 N N N N N N -9.563  -13.462 -19.252 -3.099 -4.802 0.013  H24 A1INQ 67 
A1INQ H26 H26 H 0 1 N N N N N N -7.965  -14.829 -23.025 0.975  -3.177 -1.345 H26 A1INQ 68 
A1INQ H28 H27 H 0 1 N N N N N N -9.294  -16.208 -24.460 1.578  -5.268 0.726  H28 A1INQ 69 
A1INQ H27 H28 H 0 1 N N N N N N -10.380 -14.987 -23.713 1.643  -5.376 -1.051 H27 A1INQ 70 
A1INQ H29 H29 H 0 1 N N N N N N -11.121 -16.637 -22.067 3.924  -5.414 -0.217 H29 A1INQ 71 
A1INQ H30 H30 H 0 1 N N N N N N -11.398 -17.224 -23.742 3.650  -3.839 -0.993 H30 A1INQ 72 
A1INQ H31 H31 H 0 1 N N N N N N -10.438 -18.983 -22.273 3.823  -4.501 1.950  H31 A1INQ 73 
A1INQ H32 H32 H 0 1 N N N N N N -9.351  -18.565 -23.641 4.732  -3.289 1.021  H32 A1INQ 74 
A1INQ H33 H33 H 0 1 N N N N N N -9.114  -17.729 -20.722 2.078  -3.109 2.298  H33 A1INQ 75 
A1INQ H34 H34 H 0 1 N N N N N N -7.990  -18.754 -21.677 3.246  -1.833 1.905  H34 A1INQ 76 
A1INQ H35 H35 H 0 1 N N N N N N -6.144  -18.609 -21.704 2.705  -0.225 1.611  H35 A1INQ 77 
A1INQ H36 H36 H 0 1 N N N N N N -3.914  -16.574 -21.292 4.488  1.057  0.444  H36 A1INQ 78 
A1INQ H38 H37 H 0 1 N N N N N N -4.591  -16.951 -23.632 3.374  -0.316 -2.044 H38 A1INQ 79 
A1INQ H37 H38 H 0 1 N N N N N N -4.424  -18.725 -23.404 3.274  1.425  -1.687 H37 A1INQ 80 
A1INQ H39 H39 H 0 1 N N N N N N -2.467  -17.826 -24.543 5.166  0.937  -3.214 H39 A1INQ 81 
A1INQ H40 H40 H 0 1 N N N N N N -2.209  -16.642 -23.217 5.750  1.560  -1.653 H40 A1INQ 82 
A1INQ H41 H41 H 0 1 N N N N N N -2.048  -19.682 -23.032 5.597  -1.382 -2.450 H41 A1INQ 83 
A1INQ H42 H42 H 0 1 N N N N N N -0.690  -18.512 -22.926 7.080  -0.401 -2.383 H42 A1INQ 84 
A1INQ H43 H43 H 0 1 N N N N N N -1.443  -19.344 -20.717 6.810  -1.750 -0.319 H43 A1INQ 85 
A1INQ H44 H44 H 0 1 N N N N N N -1.599  -17.564 -20.902 6.711  -0.009 0.038  H44 A1INQ 86 
A1INQ H46 H45 H 0 1 N N N N N N -3.552  -18.488 -19.787 4.919  -1.262 1.208  H46 A1INQ 87 
A1INQ H45 H46 H 0 1 N N N N N N -3.819  -19.625 -21.152 4.335  -1.885 -0.354 H45 A1INQ 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 
A1INQ C21 C22 SING N N 1  
A1INQ C21 C20 SING N N 2  
A1INQ C29 C28 SING N N 3  
A1INQ C29 C30 SING N N 4  
A1INQ C28 C27 SING N N 5  
A1INQ C22 C23 SING N N 6  
A1INQ C30 C31 SING N N 7  
A1INQ C23 C24 SING N N 8  
A1INQ C20 N4  SING N N 9  
A1INQ C20 C19 SING N N 10 
A1INQ N4  C25 SING N N 11 
A1INQ N4  C24 SING N N 12 
A1INQ O6  C25 DOUB N N 13 
A1INQ C25 C26 SING N N 14 
A1INQ C27 C26 SING N N 15 
A1INQ C27 C32 SING N N 16 
A1INQ O5  C19 DOUB N N 17 
A1INQ C19 O4  SING N N 18 
A1INQ C26 C4  SING N N 19 
A1INQ C31 C32 SING N N 20 
A1INQ O4  C18 SING N N 21 
A1INQ C4  C5  DOUB Y N 22 
A1INQ C4  C3  SING Y N 23 
A1INQ C5  C6  SING Y N 24 
A1INQ C18 C17 SING N N 25 
A1INQ C3  C2  DOUB Y N 26 
A1INQ C13 N1  SING Y N 27 
A1INQ C13 C14 DOUB Y N 28 
A1INQ C17 C16 SING N N 29 
A1INQ C11 C12 SING N N 30 
A1INQ C11 C9  SING N N 31 
A1INQ C12 N1  SING N N 32 
A1INQ C16 C15 SING N N 33 
A1INQ N1  N3  SING Y N 34 
A1INQ C15 C14 SING N N 35 
A1INQ C6  O3  SING N N 36 
A1INQ C6  C7  DOUB Y N 37 
A1INQ C14 N2  SING Y N 38 
A1INQ C2  C7  SING Y N 39 
A1INQ C2  O1  SING N N 40 
A1INQ C1  O1  SING N N 41 
A1INQ O3  C9  SING N N 42 
A1INQ C9  C10 SING N N 43 
A1INQ C7  O2  SING N N 44 
A1INQ N3  N2  DOUB Y N 45 
A1INQ O2  C8  SING N N 46 
A1INQ C5  H5  SING N N 47 
A1INQ C11 H14 SING N N 48 
A1INQ C11 H13 SING N N 49 
A1INQ C8  H7  SING N N 50 
A1INQ C8  H8  SING N N 51 
A1INQ C8  H6  SING N N 52 
A1INQ C9  H9  SING N N 53 
A1INQ C10 H12 SING N N 54 
A1INQ C10 H10 SING N N 55 
A1INQ C10 H11 SING N N 56 
A1INQ C12 H15 SING N N 57 
A1INQ C12 H16 SING N N 58 
A1INQ C13 H17 SING N N 59 
A1INQ C3  H4  SING N N 60 
A1INQ C1  H2  SING N N 61 
A1INQ C1  H3  SING N N 62 
A1INQ C1  H1  SING N N 63 
A1INQ C15 H19 SING N N 64 
A1INQ C15 H18 SING N N 65 
A1INQ C16 H21 SING N N 66 
A1INQ C16 H20 SING N N 67 
A1INQ C17 H23 SING N N 68 
A1INQ C17 H22 SING N N 69 
A1INQ C18 H25 SING N N 70 
A1INQ C18 H24 SING N N 71 
A1INQ C20 H26 SING N N 72 
A1INQ C21 H28 SING N N 73 
A1INQ C21 H27 SING N N 74 
A1INQ C22 H29 SING N N 75 
A1INQ C22 H30 SING N N 76 
A1INQ C23 H31 SING N N 77 
A1INQ C23 H32 SING N N 78 
A1INQ C24 H33 SING N N 79 
A1INQ C24 H34 SING N N 80 
A1INQ C26 H35 SING N N 81 
A1INQ C27 H36 SING N N 82 
A1INQ C28 H38 SING N N 83 
A1INQ C28 H37 SING N N 84 
A1INQ C29 H39 SING N N 85 
A1INQ C29 H40 SING N N 86 
A1INQ C30 H41 SING N N 87 
A1INQ C30 H42 SING N N 88 
A1INQ C31 H43 SING N N 89 
A1INQ C31 H44 SING N N 90 
A1INQ C32 H46 SING N N 91 
A1INQ C32 H45 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 
A1INQ InChI            InChI                1.06  "InChI=1S/C32H46N4O6/c1-22-15-17-35-21-25(33-34-35)13-8-10-18-41-32(38)26-14-7-9-16-36(26)31(37)29(23-11-5-4-6-12-23)24-19-27(39-2)30(40-3)28(20-24)42-22/h19-23,26,29H,4-18H2,1-3H3/t22-,26+,29+/m1/s1" 
A1INQ InChIKey         InChI                1.06  PNIMKFUOUMACNI-DVTKYRPYSA-N                                                                                                                                                                              
A1INQ SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(O[C@H](C)CCn3cc(CCCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                          
A1INQ SMILES           CACTVS               3.385 "COc1cc2cc(O[CH](C)CCn3cc(CCCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                              
A1INQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCn2cc(nn2)CCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)O1)C5CCCCC5"                                                                                                                     
A1INQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCn2cc(nn2)CCCCOC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)O1)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 
A1INQ "Create component" 2024-09-11 PDBE 
A1INQ "Initial release"  2025-01-15 RCSB 
# 
