data_A1INY
# 
_chem_comp.id                                    A1INY 
_chem_comp.name                                  "3-cyclohexyl-17,18-dimethoxy-13-methyl-17-methylol-15,19-dioxa-1,17lambda5-diphospha-1,11lambda5-distannapentacyclo[15.3.1.04,9.011,13.013,19]heneicosane-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                     A1INY 
_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        9GPZ 
_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 
A1INY C4  C1  C 0 1 Y N N N N N 5.787  17.987 -19.725 2.196  0.848  0.468  C4  A1INY 1  
A1INY C14 C2  C 0 1 Y N N N N N 10.422 18.863 -17.995 -5.746 0.146  0.060  C14 A1INY 2  
A1INY C5  C3  C 0 1 Y N N N N N 6.180  19.194 -19.165 0.990  1.301  -0.027 C5  A1INY 3  
A1INY C6  C4  C 0 1 Y N N N N N 6.383  19.245 -17.789 0.770  2.659  -0.211 C6  A1INY 4  
A1INY C11 C5  C 0 1 N N N N N N 8.008  22.404 -16.940 -2.819 3.177  -0.637 C11 A1INY 5  
A1INY C7  C6  C 0 1 Y N N N N N 6.027  18.190 -16.952 1.768  3.570  0.124  C7  A1INY 6  
A1INY C8  C7  C 0 1 N N N N N N 7.419  17.937 -15.174 2.042  5.457  -1.298 C8  A1INY 7  
A1INY C9  C8  C 0 1 N N S N N N 6.911  21.607 -17.630 -1.517 3.273  0.162  C9  A1INY 8  
A1INY C10 C9  C 0 1 N N N N N N 5.557  22.211 -17.491 -1.433 4.646  0.833  C10 A1INY 9  
A1INY C12 C10 C 0 1 N N N N N N 9.308  22.272 -17.702 -4.022 3.283  0.300  C12 A1INY 10 
A1INY C13 C11 C 0 1 Y N N N N N 9.811  19.947 -18.568 -4.651 0.861  0.413  C13 A1INY 11 
A1INY N1  N1  N 0 1 Y N N N N N 9.851  20.923 -17.639 -4.921 2.144  0.084  N1  A1INY 12 
A1INY N2  N2  N 0 1 Y N N N N N 10.793 19.222 -16.763 -6.614 1.016  -0.470 N2  A1INY 13 
A1INY C3  C12 C 0 1 Y N N N N N 5.369  16.930 -18.915 3.177  1.757  0.828  C3  A1INY 14 
A1INY N3  N3  N 0 1 Y N N N N N 10.460 20.472 -16.534 -6.093 2.191  -0.442 N3  A1INY 15 
A1INY C1  C13 C 0 1 N N N N N N 5.109  14.712 -17.267 5.147  3.464  1.541  C1  A1INY 16 
A1INY O1  O1  O 0 1 N N N N N N 5.251  15.979 -16.662 3.938  4.003  1.002  O1  A1INY 17 
A1INY C2  C14 C 0 1 Y N N N N N 5.581  16.994 -17.526 2.968  3.115  0.654  C2  A1INY 18 
A1INY O2  O2  O 0 1 N N N N N N 6.150  18.400 -15.576 1.575  4.903  -0.067 O2  A1INY 19 
A1INY O3  O3  O 0 1 N N N N N N 6.761  20.299 -17.024 -0.408 3.105  -0.718 O3  A1INY 20 
A1INY C15 C15 C 0 1 N N N N N N 10.676 17.481 -18.515 -5.940 -1.337 0.237  C15 A1INY 21 
A1INY C16 C16 C 0 1 N N S N N N 9.571  16.496 -18.149 -4.844 -2.092 -0.516 C16 A1INY 22 
A1INY C17 C17 C 0 1 N N N N N N 9.906  15.880 -16.786 -5.423 -3.379 -1.105 C17 A1INY 23 
A1INY C18 C18 C 0 1 N N N N N N 9.421  15.366 -19.161 -3.708 -2.441 0.447  C18 A1INY 24 
A1INY O4  O4  O 0 1 N N N N N N 8.804  15.904 -20.369 -2.475 -2.594 -0.302 O4  A1INY 25 
A1INY C19 C19 C 0 1 N N N N N N 8.983  15.185 -21.482 -1.410 -3.113 0.336  C19 A1INY 26 
A1INY O5  O5  O 0 1 N N N N N N 9.615  14.190 -21.562 -1.504 -3.449 1.492  O5  A1INY 27 
A1INY C20 C20 C 0 1 N N S N N N 8.361  15.867 -22.687 -0.109 -3.265 -0.406 C20 A1INY 28 
A1INY C21 C21 C 0 1 N N N N N N 9.523  16.165 -23.621 0.228  -4.739 -0.598 C21 A1INY 29 
A1INY C22 C22 C 0 1 N N N N N N 10.390 17.268 -23.082 0.633  -5.379 0.727  C22 A1INY 30 
A1INY C23 C23 C 0 1 N N N N N N 9.501  18.496 -22.923 1.862  -4.657 1.288  C23 A1INY 31 
A1INY C24 C24 C 0 1 N N N N N N 8.375  18.238 -21.849 1.500  -3.190 1.544  C24 A1INY 32 
A1INY N4  N4  N 0 1 N N N N N N 7.620  17.041 -22.167 0.972  -2.591 0.320  N4  A1INY 33 
A1INY C25 C25 C 0 1 N N N N N N 6.346  16.811 -21.785 1.469  -1.436 -0.166 C25 A1INY 34 
A1INY O6  O6  O 0 1 N N N N N N 5.841  15.685 -21.832 1.114  -1.056 -1.267 O6  A1INY 35 
A1INY C26 C26 C 0 1 N N S N N N 5.553  17.946 -21.225 2.471  -0.628 0.607  C26 A1INY 36 
A1INY C27 C27 C 0 1 N N N N N N 4.065  17.829 -21.568 3.872  -0.933 0.063  C27 A1INY 37 
A1INY C28 C28 C 0 1 N N N N N N 3.817  17.854 -23.092 3.927  -0.587 -1.426 C28 A1INY 38 
A1INY C29 C29 C 0 1 N N N N N N 2.320  17.917 -23.439 5.325  -0.891 -1.969 C29 A1INY 39 
A1INY C30 C30 C 0 1 N N N N N N 1.552  18.999 -22.768 5.634  -2.378 -1.778 C30 A1INY 40 
A1INY C31 C31 C 0 1 N N N N N N 1.754  18.868 -21.274 5.579  -2.723 -0.289 C31 A1INY 41 
A1INY C32 C32 C 0 1 N N N N N N 3.235  18.908 -20.926 4.181  -2.419 0.254  C32 A1INY 42 
A1INY H5  H1  H 0 1 N N N N N N 6.324  20.070 -19.780 0.200  0.603  -0.260 H5  A1INY 43 
A1INY H14 H2  H 0 1 N N N N N N 8.146  22.023 -15.918 -2.855 3.987  -1.366 H14 A1INY 44 
A1INY H13 H3  H 0 1 N N N N N N 7.716  23.464 -16.900 -2.849 2.221  -1.163 H13 A1INY 45 
A1INY H7  H4  H 0 1 N N N N N N 7.540  18.092 -14.092 1.904  6.538  -1.286 H7  A1INY 46 
A1INY H8  H5  H 0 1 N N N N N N 7.507  16.865 -15.403 3.100  5.227  -1.422 H8  A1INY 47 
A1INY H6  H6  H 0 1 N N N N N N 8.200  18.493 -15.714 1.477  5.028  -2.126 H6  A1INY 48 
A1INY H9  H7  H 0 1 N N N N N N 7.159  21.503 -18.697 -1.498 2.494  0.923  H9  A1INY 49 
A1INY H11 H8  H 0 1 N N N N N N 5.559  23.221 -17.926 -1.528 5.426  0.078  H11 A1INY 50 
A1INY H12 H9  H 0 1 N N N N N N 4.821  21.587 -18.019 -2.239 4.745  1.560  H12 A1INY 51 
A1INY H10 H10 H 0 1 N N N N N N 5.290  22.271 -16.426 -0.473 4.745  1.340  H10 A1INY 52 
A1INY H16 H11 H 0 1 N N N N N N 10.042 22.969 -17.272 -3.693 3.278  1.338  H16 A1INY 53 
A1INY H15 H12 H 0 1 N N N N N N 9.128  22.532 -18.756 -4.562 4.208  0.093  H15 A1INY 54 
A1INY H17 H13 H 0 1 N N N N N N 9.385  20.007 -19.559 -3.745 0.485  0.864  H17 A1INY 55 
A1INY H4  H14 H 0 1 N N N N N N 4.886  16.069 -19.352 4.106  1.421  1.263  H4  A1INY 56 
A1INY H2  H15 H 0 1 N N N N N N 4.846  13.967 -16.502 4.922  2.905  2.450  H2  A1INY 57 
A1INY H3  H16 H 0 1 N N N N N N 4.313  14.755 -18.025 5.607  2.799  0.810  H3  A1INY 58 
A1INY H1  H17 H 0 1 N N N N N N 6.057  14.426 -17.746 5.834  4.277  1.776  H1  A1INY 59 
A1INY H19 H18 H 0 1 N N N N N N 11.625 17.117 -18.094 -5.886 -1.585 1.298  H19 A1INY 60 
A1INY H18 H19 H 0 1 N N N N N N 10.755 17.528 -19.611 -6.914 -1.626 -0.154 H18 A1INY 61 
A1INY H20 H20 H 0 1 N N N N N N 8.617  17.038 -18.072 -4.457 -1.466 -1.320 H20 A1INY 62 
A1INY H23 H21 H 0 1 N N N N N N 10.019 16.680 -16.039 -6.232 -3.132 -1.793 H23 A1INY 63 
A1INY H21 H22 H 0 1 N N N N N N 9.094  15.204 -16.480 -4.642 -3.917 -1.642 H21 A1INY 64 
A1INY H22 H23 H 0 1 N N N N N N 10.846 15.313 -16.861 -5.809 -4.006 -0.301 H22 A1INY 65 
A1INY H25 H24 H 0 1 N N N N N N 8.784  14.574 -18.741 -3.590 -1.640 1.178  H25 A1INY 66 
A1INY H24 H25 H 0 1 N N N N N N 10.411 14.951 -19.403 -3.940 -3.372 0.962  H24 A1INY 67 
A1INY H26 H26 H 0 1 N N N N N N 7.665  15.173 -23.181 -0.216 -2.796 -1.392 H26 A1INY 68 
A1INY H28 H27 H 0 1 N N N N N N 9.126  16.468 -24.601 -0.645 -5.258 -0.996 H28 A1INY 69 
A1INY H27 H28 H 0 1 N N N N N N 10.131 15.256 -23.737 1.051  -4.830 -1.309 H27 A1INY 70 
A1INY H29 H29 H 0 1 N N N N N N 10.810 16.977 -22.108 -0.190 -5.310 1.438  H29 A1INY 71 
A1INY H30 H30 H 0 1 N N N N N N 11.209 17.483 -23.785 0.877  -6.430 0.561  H30 A1INY 72 
A1INY H31 H31 H 0 1 N N N N N N 10.118 19.348 -22.601 2.167  -5.125 2.223  H31 A1INY 73 
A1INY H32 H32 H 0 1 N N N N N N 9.031  18.728 -23.890 2.678  -4.710 0.568  H32 A1INY 74 
A1INY H33 H33 H 0 1 N N N N N N 8.842  18.117 -20.860 0.743  -3.139 2.328  H33 A1INY 75 
A1INY H34 H34 H 0 1 N N N N N N 7.692  19.100 -21.829 2.391  -2.660 1.872  H34 A1INY 76 
A1INY H35 H35 H 0 1 N N N N N N 5.930  18.884 -21.658 2.430  -0.895 1.662  H35 A1INY 77 
A1INY H36 H36 H 0 1 N N N N N N 3.711  16.858 -21.191 4.609  -0.337 0.602  H36 A1INY 78 
A1INY H38 H37 H 0 1 N N N N N N 4.245  16.942 -23.535 3.191  -1.184 -1.965 H38 A1INY 79 
A1INY H37 H38 H 0 1 N N N N N N 4.316  18.737 -23.517 3.707  0.471  -1.562 H37 A1INY 80 
A1INY H39 H39 H 0 1 N N N N N N 2.230  18.061 -24.526 5.364  -0.645 -3.030 H39 A1INY 81 
A1INY H40 H40 H 0 1 N N N N N N 1.866  16.955 -23.158 6.062  -0.295 -1.430 H40 A1INY 82 
A1INY H41 H41 H 0 1 N N N N N N 1.916  19.980 -23.108 4.898  -2.974 -2.317 H41 A1INY 83 
A1INY H42 H42 H 0 1 N N N N N N 0.483  18.901 -23.009 6.630  -2.594 -2.165 H42 A1INY 84 
A1INY H43 H43 H 0 1 N N N N N N 1.241  19.698 -20.766 5.799  -3.782 -0.153 H43 A1INY 85 
A1INY H44 H44 H 0 1 N N N N N N 1.329  17.912 -20.935 6.316  -2.127 0.250  H44 A1INY 86 
A1INY H46 H45 H 0 1 N N N N N N 3.333  18.811 -19.835 4.142  -2.665 1.315  H46 A1INY 87 
A1INY H45 H46 H 0 1 N N N N N N 3.635  19.882 -21.244 3.445  -3.015 -0.285 H45 A1INY 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 
A1INY C21 C22 SING N N 1  
A1INY C21 C20 SING N N 2  
A1INY C29 C28 SING N N 3  
A1INY C29 C30 SING N N 4  
A1INY C28 C27 SING N N 5  
A1INY C22 C23 SING N N 6  
A1INY C23 C24 SING N N 7  
A1INY C30 C31 SING N N 8  
A1INY C20 N4  SING N N 9  
A1INY C20 C19 SING N N 10 
A1INY N4  C24 SING N N 11 
A1INY N4  C25 SING N N 12 
A1INY O6  C25 DOUB N N 13 
A1INY C25 C26 SING N N 14 
A1INY C27 C26 SING N N 15 
A1INY C27 C32 SING N N 16 
A1INY O5  C19 DOUB N N 17 
A1INY C19 O4  SING N N 18 
A1INY C31 C32 SING N N 19 
A1INY C26 C4  SING N N 20 
A1INY O4  C18 SING N N 21 
A1INY C4  C5  DOUB Y N 22 
A1INY C4  C3  SING Y N 23 
A1INY C5  C6  SING Y N 24 
A1INY C18 C16 SING N N 25 
A1INY C3  C2  DOUB Y N 26 
A1INY C13 C14 DOUB Y N 27 
A1INY C13 N1  SING Y N 28 
A1INY C15 C16 SING N N 29 
A1INY C15 C14 SING N N 30 
A1INY C16 C17 SING N N 31 
A1INY C14 N2  SING Y N 32 
A1INY C6  O3  SING N N 33 
A1INY C6  C7  DOUB Y N 34 
A1INY C12 N1  SING N N 35 
A1INY C12 C11 SING N N 36 
A1INY N1  N3  SING Y N 37 
A1INY C9  C10 SING N N 38 
A1INY C9  O3  SING N N 39 
A1INY C9  C11 SING N N 40 
A1INY C2  C7  SING Y N 41 
A1INY C2  O1  SING N N 42 
A1INY C1  O1  SING N N 43 
A1INY C7  O2  SING N N 44 
A1INY N2  N3  DOUB Y N 45 
A1INY O2  C8  SING N N 46 
A1INY C5  H5  SING N N 47 
A1INY C11 H14 SING N N 48 
A1INY C11 H13 SING N N 49 
A1INY C8  H7  SING N N 50 
A1INY C8  H8  SING N N 51 
A1INY C8  H6  SING N N 52 
A1INY C9  H9  SING N N 53 
A1INY C10 H11 SING N N 54 
A1INY C10 H12 SING N N 55 
A1INY C10 H10 SING N N 56 
A1INY C12 H16 SING N N 57 
A1INY C12 H15 SING N N 58 
A1INY C13 H17 SING N N 59 
A1INY C3  H4  SING N N 60 
A1INY C1  H2  SING N N 61 
A1INY C1  H3  SING N N 62 
A1INY C1  H1  SING N N 63 
A1INY C15 H19 SING N N 64 
A1INY C15 H18 SING N N 65 
A1INY C16 H20 SING N N 66 
A1INY C17 H23 SING N N 67 
A1INY C17 H21 SING N N 68 
A1INY C17 H22 SING N N 69 
A1INY C18 H25 SING N N 70 
A1INY C18 H24 SING N N 71 
A1INY C20 H26 SING N N 72 
A1INY C21 H28 SING N N 73 
A1INY C21 H27 SING N N 74 
A1INY C22 H29 SING N N 75 
A1INY C22 H30 SING N N 76 
A1INY C23 H31 SING N N 77 
A1INY C23 H32 SING N N 78 
A1INY C24 H33 SING N N 79 
A1INY C24 H34 SING N N 80 
A1INY C26 H35 SING N N 81 
A1INY C27 H36 SING N N 82 
A1INY C28 H38 SING N N 83 
A1INY C28 H37 SING N N 84 
A1INY C29 H39 SING N N 85 
A1INY C29 H40 SING N N 86 
A1INY C30 H41 SING N N 87 
A1INY C30 H42 SING N N 88 
A1INY C31 H43 SING N N 89 
A1INY C31 H44 SING N N 90 
A1INY C32 H46 SING N N 91 
A1INY 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 
A1INY InChI            InChI                1.06  "InChI=1S/C32H46N4O6/c1-21-16-25-19-35(34-33-25)15-13-22(2)42-28-18-24(17-27(39-3)30(28)40-4)29(23-10-6-5-7-11-23)31(37)36-14-9-8-12-26(36)32(38)41-20-21/h17-19,21-23,26,29H,5-16,20H2,1-4H3/t21-,22-,26-,29-/m0/s1" 
A1INY InChIKey         InChI                1.06  ZJVUAEGRGHMXLM-FQFDVSBWSA-N                                                                                                                                                                                           
A1INY SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(O[C@@H](C)CCn3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                                
A1INY SMILES           CACTVS               3.385 "COc1cc2cc(O[CH](C)CCn3cc(C[CH](C)COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                                      
A1INY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCn2cc(nn2)C[C@@H](COC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)O1)C5CCCCC5)C"                                                                                                                            
A1INY SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCn2cc(nn2)CC(COC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)O1)C5CCCCC5)C"                                                                                                                                              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1INY "Create component" 2024-09-11 PDBE 
A1INY "Initial release"  2025-01-15 RCSB 
# 
