data_A1INW
# 
_chem_comp.id                                    A1INW 
_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                     A1INW 
_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        9GPW 
_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 
A1INW C4  C1  C 0 1 Y N N N N N 18.470 3.882  12.755 2.287  0.859  0.402  C4  A1INW 1  
A1INW C14 C2  C 0 1 N N N N N N 20.515 -0.554 13.925 -6.035 -0.665 0.433  C14 A1INW 2  
A1INW C5  C3  C 0 1 Y N N N N N 19.723 4.070  13.318 1.102  1.496  0.087  C5  A1INW 3  
A1INW C6  C4  C 0 1 Y N N N N N 19.882 3.970  14.699 1.070  2.875  -0.058 C6  A1INW 4  
A1INW C11 C5  C 0 1 N N N N N N 23.945 3.030  14.739 -3.663 3.682  -0.303 C11 A1INW 5  
A1INW C7  C6  C 0 1 Y N N N N N 18.798 3.648  15.502 2.232  3.616  0.115  C7  A1INW 6  
A1INW C8  C7  C 0 1 N N N N N N 19.304 2.331  17.341 1.927  5.736  1.151  C8  A1INW 7  
A1INW C9  C8  C 0 1 N N N N N N 22.190 4.783  14.813 -1.313 2.904  0.048  C9  A1INW 8  
A1INW C10 C9  C 0 1 N N N N N N 23.427 4.232  15.483 -2.399 3.175  -0.996 C10 A1INW 9  
A1INW C12 C10 C 0 1 Y N N N N N 22.234 1.388  13.874 -4.535 1.393  0.238  C12 A1INW 10 
A1INW C13 C11 C 0 1 Y N N N N N 21.564 0.354  14.472 -5.703 0.746  0.018  C13 A1INW 11 
A1INW N1  N1  N 0 1 Y N N N N N 23.023 1.904  14.830 -4.679 2.625  -0.303 N1  A1INW 12 
A1INW N2  N2  N 0 1 Y N N N N N 21.926 0.328  15.776 -6.495 1.602  -0.637 N2  A1INW 13 
A1INW C3  C12 C 0 1 Y N N N N N 17.370 3.594  13.542 3.446  1.597  0.571  C3  A1INW 14 
A1INW N3  N3  N 0 1 Y N N N N N 22.804 1.282  16.013 -5.858 2.707  -0.813 N3  A1INW 15 
A1INW C1  C13 C 0 1 N N N N N N 15.290 2.868  15.329 5.752  2.970  0.922  C1  A1INW 16 
A1INW O1  O1  O 0 1 N N N N N N 16.546 3.196  15.858 4.565  3.697  0.599  O1  A1INW 17 
A1INW C2  C14 C 0 1 Y N N N N N 17.544 3.433  14.934 3.425  2.975  0.430  C2  A1INW 18 
A1INW O2  O2  O 0 1 N N N N N N 18.959 3.649  16.893 2.203  4.970  -0.023 O2  A1INW 19 
A1INW O3  O3  O 0 1 N N N N N N 21.045 4.153  15.415 -0.090 3.509  -0.375 O3  A1INW 20 
A1INW C15 C15 C 0 1 N N S N N N 19.117 -0.246 14.448 -5.016 -1.628 -0.173 C15 A1INW 21 
A1INW C16 C16 C 0 1 N N N N N N 18.890 -0.969 15.811 -5.683 -2.981 -0.428 C16 A1INW 22 
A1INW C17 C17 C 0 1 N N N N N N 18.053 -0.647 13.454 -3.838 -1.815 0.788  C17 A1INW 23 
A1INW O4  O4  O 0 1 N N N N N N 18.140 0.196  12.258 -2.610 -1.932 0.024  O4  A1INW 24 
A1INW C18 C18 C 0 1 N N N N N N 17.609 -0.325 11.167 -1.729 -2.871 0.406  C18 A1INW 25 
A1INW O5  O5  O 0 1 N N N N N N 17.053 -1.366 11.111 -1.950 -3.554 1.378  O5  A1INW 26 
A1INW C19 C19 C 0 1 N N S N N N 17.867 0.538  9.925  -0.466 -3.060 -0.394 C19 A1INW 27 
A1INW C20 C20 C 0 1 N N N N N N 18.702 -0.272 8.956  -0.194 -4.544 -0.616 C20 A1INW 28 
A1INW C21 C21 C 0 1 N N N N N N 20.100 -0.456 9.480  0.231  -5.212 0.692  C21 A1INW 29 
A1INW C22 C22 C 0 1 N N N N N N 20.751 0.916  9.646  1.522  -4.557 1.192  C22 A1INW 30 
A1INW C23 C23 C 0 1 N N N N N N 19.941 1.783  10.647 1.248  -3.079 1.479  C23 A1INW 31 
A1INW N4  N4  N 0 1 N N N N N N 18.505 1.780  10.360 0.665  -2.443 0.299  N4  A1INW 32 
A1INW C24 C24 C 0 1 N N N N N N 17.651 2.774  10.708 1.167  -1.272 -0.152 C24 A1INW 33 
A1INW O6  O6  O 0 1 N N N N N N 16.439 2.620  10.650 0.688  -0.737 -1.128 O6  A1INW 34 
A1INW C25 C25 C 0 1 N N S N N N 18.273 4.040  11.233 2.328  -0.636 0.569  C25 A1INW 35 
A1INW C26 C26 C 0 1 N N N N N N 17.412 5.260  10.915 3.639  -1.175 -0.007 C26 A1INW 36 
A1INW C27 C27 C 0 1 N N N N N N 17.353 5.521  9.396  3.705  -0.862 -1.503 C27 A1INW 37 
A1INW C28 C28 C 0 1 N N N N N N 16.593 6.819  9.119  5.016  -1.401 -2.079 C28 A1INW 38 
A1INW C29 C29 C 0 1 N N N N N N 17.096 8.060  9.775  5.080  -2.916 -1.871 C29 A1INW 39 
A1INW C30 C30 C 0 1 N N N N N N 17.197 7.819  11.235 5.014  -3.228 -0.375 C30 A1INW 40 
A1INW C31 C31 C 0 1 N N N N N N 17.917 6.500  11.581 3.703  -2.689 0.201  C31 A1INW 41 
A1INW H17 H1  H 0 1 N N N N N N 20.770 -1.588 14.200 -6.005 -0.740 1.520  H17 A1INW 42 
A1INW H16 H2  H 0 1 N N N N N N 20.507 -0.457 12.829 -7.033 -0.923 0.078  H16 A1INW 43 
A1INW H5  H3  H 0 1 N N N N N N 20.572 4.293  12.689 0.199  0.919  -0.046 H5  A1INW 44 
A1INW H14 H4  H 0 1 N N N N N N 24.913 2.734  15.169 -3.428 3.960  0.724  H14 A1INW 45 
A1INW H13 H5  H 0 1 N N N N N N 24.080 3.296  13.680 -4.045 4.552  -0.836 H13 A1INW 46 
A1INW H7  H6  H 0 1 N N N N N N 19.430 2.336  18.434 1.934  6.797  0.902  H7  A1INW 47 
A1INW H8  H7  H 0 1 N N N N N N 18.502 1.629  17.067 0.948  5.461  1.542  H8  A1INW 48 
A1INW H6  H8  H 0 1 N N N N N N 20.245 2.017  16.865 2.689  5.535  1.904  H6  A1INW 49 
A1INW H9  H9  H 0 1 N N N N N N 22.217 4.560  13.736 -1.616 3.327  1.005  H9  A1INW 50 
A1INW H10 H10 H 0 1 N N N N N N 22.138 5.872  14.960 -1.170 1.829  0.153  H10 A1INW 51 
A1INW H12 H11 H 0 1 N N N N N N 23.179 3.939  16.514 -2.624 2.253  -1.533 H12 A1INW 52 
A1INW H11 H12 H 0 1 N N N N N N 24.205 5.009  15.500 -2.045 3.927  -1.701 H11 A1INW 53 
A1INW H15 H13 H 0 1 N N N N N N 22.146 1.719  12.850 -3.663 1.004  0.743  H15 A1INW 54 
A1INW H4  H14 H 0 1 N N N N N N 16.391 3.494  13.098 4.371  1.096  0.813  H4  A1INW 55 
A1INW H2  H15 H 0 1 N N N N N N 14.578 2.702  16.151 5.971  2.259  0.125  H2  A1INW 56 
A1INW H3  H16 H 0 1 N N N N N N 14.932 3.693  14.695 6.585  3.663  1.030  H3  A1INW 57 
A1INW H1  H17 H 0 1 N N N N N N 15.374 1.952  14.726 5.604  2.431  1.858  H1  A1INW 58 
A1INW H18 H18 H 0 1 N N N N N N 19.043 0.838  14.622 -4.650 -1.222 -1.116 H18 A1INW 59 
A1INW H21 H19 H 0 1 N N N N N N 19.673 -0.666 16.522 -6.516 -2.851 -1.119 H21 A1INW 60 
A1INW H19 H20 H 0 1 N N N N N N 17.904 -0.694 16.212 -4.957 -3.669 -0.860 H19 A1INW 61 
A1INW H20 H21 H 0 1 N N N N N N 18.933 -2.058 15.660 -6.053 -3.387 0.514  H20 A1INW 62 
A1INW H23 H22 H 0 1 N N N N N N 17.061 -0.526 13.914 -3.772 -0.955 1.454  H23 A1INW 63 
A1INW H22 H23 H 0 1 N N N N N N 18.199 -1.699 13.169 -3.989 -2.720 1.376  H22 A1INW 64 
A1INW H24 H24 H 0 1 N N N N N N 16.901 0.768  9.453  -0.591 -2.570 -1.366 H24 A1INW 65 
A1INW H26 H25 H 0 1 N N N N N N 18.745 0.253  7.990  -1.099 -5.024 -0.987 H26 A1INW 66 
A1INW H25 H26 H 0 1 N N N N N N 18.236 -1.259 8.816  0.601  -4.658 -1.353 H25 A1INW 67 
A1INW H27 H27 H 0 1 N N N N N N 20.065 -0.968 10.453 -0.554 -5.087 1.437  H27 A1INW 68 
A1INW H28 H28 H 0 1 N N N N N N 20.684 -1.058 8.769  0.405  -6.274 0.518  H28 A1INW 69 
A1INW H29 H29 H 0 1 N N N N N N 21.776 0.787  10.025 1.852  -5.052 2.105  H29 A1INW 70 
A1INW H30 H30 H 0 1 N N N N N N 20.782 1.423  8.670  2.295  -4.644 0.428  H30 A1INW 71 
A1INW H31 H31 H 0 1 N N N N N N 20.098 1.389  11.662 0.554  -2.995 2.315  H31 A1INW 72 
A1INW H32 H32 H 0 1 N N N N N N 20.309 2.818  10.594 2.183  -2.580 1.732  H32 A1INW 73 
A1INW H33 H33 H 0 1 N N N N N N 19.260 4.174  10.766 2.273  -0.882 1.629  H33 A1INW 74 
A1INW H34 H34 H 0 1 N N N N N N 16.389 5.062  11.268 4.480  -0.702 0.501  H34 A1INW 75 
A1INW H36 H35 H 0 1 N N N N N N 16.837 4.684  8.902  2.864  -1.335 -2.011 H36 A1INW 76 
A1INW H35 H36 H 0 1 N N N N N N 18.376 5.606  9.001  3.659  0.216  -1.651 H35 A1INW 77 
A1INW H37 H37 H 0 1 N N N N N N 16.613 6.988  8.032  5.064  -1.179 -3.145 H37 A1INW 78 
A1INW H38 H38 H 0 1 N N N N N N 15.554 6.670  9.447  5.857  -0.929 -1.571 H38 A1INW 79 
A1INW H39 H39 H 0 1 N N N N N N 18.087 8.316  9.373  4.239  -3.388 -2.379 H39 A1INW 80 
A1INW H40 H40 H 0 1 N N N N N N 16.398 8.889  9.584  6.015  -3.299 -2.281 H40 A1INW 81 
A1INW H41 H41 H 0 1 N N N N N N 17.754 8.652  11.690 5.060  -4.307 -0.227 H41 A1INW 82 
A1INW H42 H42 H 0 1 N N N N N N 16.181 7.784  11.655 5.855  -2.756 0.133  H42 A1INW 83 
A1INW H44 H43 H 0 1 N N N N N N 17.834 6.351  12.668 3.655  -2.912 1.267  H44 A1INW 84 
A1INW H43 H44 H 0 1 N N N N N N 18.976 6.617  11.307 2.862  -3.162 -0.306 H43 A1INW 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 
A1INW C20 C21 SING N N 1  
A1INW C20 C19 SING N N 2  
A1INW C28 C27 SING N N 3  
A1INW C28 C29 SING N N 4  
A1INW C27 C26 SING N N 5  
A1INW C21 C22 SING N N 6  
A1INW C22 C23 SING N N 7  
A1INW C29 C30 SING N N 8  
A1INW C19 N4  SING N N 9  
A1INW C19 C18 SING N N 10 
A1INW N4  C23 SING N N 11 
A1INW N4  C24 SING N N 12 
A1INW O6  C24 DOUB N N 13 
A1INW C24 C25 SING N N 14 
A1INW C26 C25 SING N N 15 
A1INW C26 C31 SING N N 16 
A1INW O5  C18 DOUB N N 17 
A1INW C18 O4  SING N N 18 
A1INW C25 C4  SING N N 19 
A1INW C30 C31 SING N N 20 
A1INW O4  C17 SING N N 21 
A1INW C4  C5  DOUB Y N 22 
A1INW C4  C3  SING Y N 23 
A1INW C5  C6  SING Y N 24 
A1INW C17 C15 SING N N 25 
A1INW C3  C2  DOUB Y N 26 
A1INW C12 C13 DOUB Y N 27 
A1INW C12 N1  SING Y N 28 
A1INW C14 C15 SING N N 29 
A1INW C14 C13 SING N N 30 
A1INW C15 C16 SING N N 31 
A1INW C13 N2  SING Y N 32 
A1INW C6  O3  SING N N 33 
A1INW C6  C7  DOUB Y N 34 
A1INW C11 N1  SING N N 35 
A1INW C11 C10 SING N N 36 
A1INW C9  O3  SING N N 37 
A1INW C9  C10 SING N N 38 
A1INW N1  N3  SING Y N 39 
A1INW C2  C7  SING Y N 40 
A1INW C2  O1  SING N N 41 
A1INW C1  O1  SING N N 42 
A1INW C7  O2  SING N N 43 
A1INW N2  N3  DOUB Y N 44 
A1INW O2  C8  SING N N 45 
A1INW C14 H17 SING N N 46 
A1INW C14 H16 SING N N 47 
A1INW C5  H5  SING N N 48 
A1INW C11 H14 SING N N 49 
A1INW C11 H13 SING N N 50 
A1INW C8  H7  SING N N 51 
A1INW C8  H8  SING N N 52 
A1INW C8  H6  SING N N 53 
A1INW C9  H9  SING N N 54 
A1INW C9  H10 SING N N 55 
A1INW C10 H12 SING N N 56 
A1INW C10 H11 SING N N 57 
A1INW C12 H15 SING N N 58 
A1INW C3  H4  SING N N 59 
A1INW C1  H2  SING N N 60 
A1INW C1  H3  SING N N 61 
A1INW C1  H1  SING N N 62 
A1INW C15 H18 SING N N 63 
A1INW C16 H21 SING N N 64 
A1INW C16 H19 SING N N 65 
A1INW C16 H20 SING N N 66 
A1INW C17 H23 SING N N 67 
A1INW C17 H22 SING N N 68 
A1INW C19 H24 SING N N 69 
A1INW C20 H26 SING N N 70 
A1INW C20 H25 SING N N 71 
A1INW C21 H27 SING N N 72 
A1INW C21 H28 SING N N 73 
A1INW C22 H29 SING N N 74 
A1INW C22 H30 SING N N 75 
A1INW C23 H31 SING N N 76 
A1INW C23 H32 SING N N 77 
A1INW C25 H33 SING N N 78 
A1INW C26 H34 SING N N 79 
A1INW C27 H36 SING N N 80 
A1INW C27 H35 SING N N 81 
A1INW C28 H37 SING N N 82 
A1INW C28 H38 SING N N 83 
A1INW C29 H39 SING N N 84 
A1INW C29 H40 SING N N 85 
A1INW C30 H41 SING N N 86 
A1INW C30 H42 SING N N 87 
A1INW C31 H44 SING N N 88 
A1INW 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 
A1INW 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-/m0/s1" 
A1INW InChIKey         InChI                1.06  XNYXIOZDJFQUQO-QLADTWODSA-N                                                                                                                                                                                    
A1INW SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OCCCn3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                                 
A1INW SMILES           CACTVS               3.385 "COc1cc2cc(OCCCn3cc(C[CH](C)COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                                     
A1INW 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"                                                                                                                               
A1INW 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 
A1INW "Create component" 2024-09-11 PDBE 
A1INW "Initial release"  2025-01-15 RCSB 
# 
