data_A1INK
# 
_chem_comp.id                                    A1INK 
_chem_comp.name                                  "2-cyclohexyl-1,19-dimethoxy-11,18-dioxa-1lambda5,19lambda5-diphospha-2-stannatetracyclo[18.2.1.01,6.06,10]tricosane-3,12-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H42 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                        554.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INK 
_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        9GPK 
_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 
A1INK C4  C1  C 0 1 Y N N N N N -5.955  -17.473 -19.798 2.027  1.037  0.407  C4  A1INK 1  
A1INK C14 C2  C 0 1 N N N N N N -10.827 -17.158 -18.562 -6.044 -1.501 0.382  C14 A1INK 2  
A1INK C5  C3  C 0 1 Y N N N N N -6.425  -18.638 -19.250 0.775  1.525  0.089  C5  A1INK 3  
A1INK C6  C4  C 0 1 Y N N N N N -6.615  -18.735 -17.884 0.574  2.891  -0.051 C6  A1INK 4  
A1INK C11 C5  C 0 1 N N N N N N -9.429  -21.925 -17.682 -4.222 3.109  -0.320 C11 A1INK 5  
A1INK C7  C6  C 0 1 Y N N N N N -6.372  -17.635 -17.070 1.635  3.768  0.133  C7  A1INK 6  
A1INK C8  C7  C 0 1 N N N N N N -7.627  -17.453 -15.110 1.065  5.828  1.177  C8  A1INK 7  
A1INK C9  C8  C 0 1 N N N N N N -7.085  -21.139 -17.853 -1.796 2.625  0.041  C9  A1INK 8  
A1INK C10 C9  C 0 1 N N N N N N -8.040  -22.017 -17.092 -2.901 2.765  -1.008 C10 A1INK 9  
A1INK C12 C10 C 0 1 Y N N N N N -10.027 -19.645 -18.593 -4.807 0.727  0.205  C12 A1INK 10 
A1INK C13 C11 C 0 1 Y N N N N N -10.516 -18.503 -17.996 -5.886 -0.058 -0.025 C13 A1INK 11 
A1INK N1  N1  N 0 1 Y N N N N N -9.963  -20.566 -17.614 -5.100 1.935  -0.330 N1  A1INK 12 
A1INK N2  N2  N 0 1 Y N N N N N -10.625 -18.753 -16.664 -6.773 0.698  -0.680 N2  A1INK 13 
A1INK C3  C12 C 0 1 Y N N N N N -5.752  -16.355 -18.998 3.085  1.911  0.586  C3  A1INK 14 
A1INK N3  N3  N 0 1 Y N N N N N -10.264 -20.000 -16.415 -6.277 1.874  -0.847 N3  A1INK 15 
A1INK C1  C13 C 0 1 N N N N N N -5.136  -14.258 -17.245 5.203  3.555  0.958  C1  A1INK 16 
A1INK O1  O1  O 0 1 N N N N N N -5.620  -15.460 -16.716 3.937  4.133  0.631  O1  A1INK 17 
A1INK C2  C14 C 0 1 Y N N N N N -5.908  -16.442 -17.621 2.896  3.277  0.452  C2  A1INK 18 
A1INK O2  O2  O 0 1 N N N N N N -6.384  -17.853 -15.684 1.440  5.108  0.001  O2  A1INK 19 
A1INK O3  O3  O 0 1 N N N N N N -6.966  -19.872 -17.178 -0.654 3.378  -0.371 O3  A1INK 20 
A1INK C15 C15 C 0 1 N N N N N N -9.839  -16.117 -18.060 -4.910 -2.328 -0.223 C15 A1INK 21 
A1INK C16 C16 C 0 1 N N N N N N -9.724  -14.902 -18.952 -3.724 -2.374 0.744  C16 A1INK 22 
A1INK O4  O4  O 0 1 N N N N N N -9.036  -15.316 -20.184 -2.486 -2.334 -0.013 O4  A1INK 23 
A1INK C17 C17 C 0 1 N N N N N N -9.251  -14.559 -21.270 -1.499 -3.159 0.370  C17 A1INK 24 
A1INK O5  O5  O 0 1 N N N N N N -9.917  -13.575 -21.307 -1.639 -3.870 1.337  O5  A1INK 25 
A1INK C18 C18 C 0 1 N N S N N N -8.646  -15.191 -22.520 -0.218 -3.187 -0.424 C18 A1INK 26 
A1INK C19 C19 C 0 1 N N N N N N -9.803  -15.563 -23.459 0.237  -4.625 -0.651 C19 A1INK 27 
A1INK C20 C20 C 0 1 N N N N N N -10.589 -16.737 -23.012 0.734  -5.243 0.656  C20 A1INK 28 
A1INK C21 C21 C 0 1 N N N N N N -9.692  -17.922 -22.834 1.931  -4.437 1.166  C21 A1INK 29 
A1INK C22 C22 C 0 1 N N N N N N -8.558  -17.628 -21.882 1.476  -3.005 1.459  C22 A1INK 30 
A1INK N4  N4  N 0 1 N N N N N N -7.830  -16.378 -22.204 0.825  -2.439 0.278  N4  A1INK 31 
A1INK C23 C23 C 0 1 N N N N N N -6.532  -16.198 -21.868 1.182  -1.213 -0.163 C23 A1INK 32 
A1INK O6  O6  O 0 1 N N N N N N -5.987  -15.085 -21.907 0.645  -0.736 -1.140 O6  A1INK 33 
A1INK C24 C24 C 0 1 N N S N N N -5.762  -17.394 -21.315 2.251  -0.443 0.567  C24 A1INK 34 
A1INK C25 C25 C 0 1 N N N N N N -4.266  -17.302 -21.660 3.622  -0.813 -0.004 C25 A1INK 35 
A1INK C26 C26 C 0 1 N N N N N N -3.387  -18.340 -20.991 3.871  -2.309 0.198  C26 A1INK 36 
A1INK C27 C27 C 0 1 N N N N N N -1.918  -18.281 -21.402 5.241  -2.679 -0.373 C27 A1INK 37 
A1INK C28 C28 C 0 1 N N N N N N -1.775  -18.459 -22.890 5.277  -2.352 -1.867 C28 A1INK 38 
A1INK C29 C29 C 0 1 N N N N N N -2.606  -17.364 -23.500 5.027  -0.856 -2.069 C29 A1INK 39 
A1INK C30 C30 C 0 1 N N N N N N -4.035  -17.448 -23.172 3.657  -0.486 -1.498 C30 A1INK 40 
A1INK H17 H1  H 0 1 N N N N N N -11.843 -16.866 -18.259 -6.010 -1.578 1.468  H17 A1INK 41 
A1INK H16 H2  H 0 1 N N N N N N -10.772 -17.207 -19.659 -7.001 -1.878 0.020  H16 A1INK 42 
A1INK H5  H3  H 0 1 N N N N N N -6.647  -19.482 -19.886 -0.049 0.841  -0.053 H5  A1INK 43 
A1INK H14 H4  H 0 1 N N N N N N -10.097 -22.598 -17.124 -4.028 3.408  0.710  H14 A1INK 44 
A1INK H13 H5  H 0 1 N N N N N N -9.389  -22.239 -18.736 -4.705 3.929  -0.851 H13 A1INK 45 
A1INK H7  H6  H 0 1 N N N N N N -7.606  -17.636 -14.025 0.942  6.884  0.933  H7  A1INK 46 
A1INK H8  H7  H 0 1 N N N N N N -7.790  -16.382 -15.298 0.125  5.432  1.561  H8  A1INK 47 
A1INK H6  H8  H 0 1 N N N N N N -8.444  -18.033 -15.564 1.842  5.719  1.933  H6  A1INK 48 
A1INK H9  H9  H 0 1 N N N N N N -7.466  -20.978 -18.872 -2.153 3.002  0.999  H9  A1INK 49 
A1INK H10 H10 H 0 1 N N N N N N -6.099  -21.624 -17.902 -1.521 1.574  0.142  H10 A1INK 50 
A1INK H11 H11 H 0 1 N N N N N N -7.693  -23.060 -17.144 -3.007 1.826  -1.551 H11 A1INK 51 
A1INK H12 H12 H 0 1 N N N N N N -8.071  -21.693 -16.041 -2.638 3.560  -1.707 H12 A1INK 52 
A1INK H15 H13 H 0 1 N N N N N N -9.753  -19.774 -19.630 -3.897 0.446  0.714  H15 A1INK 53 
A1INK H4  H14 H 0 1 N N N N N N -5.472  -15.415 -19.449 4.064  1.527  0.832  H4  A1INK 54 
A1INK H2  H15 H 0 1 N N N N N N -4.941  -13.549 -16.427 5.512  2.882  0.159  H2  A1INK 55 
A1INK H3  H16 H 0 1 N N N N N N -4.202  -14.449 -17.795 5.944  4.346  1.074  H3  A1INK 56 
A1INK H1  H17 H 0 1 N N N N N N -5.884  -13.831 -17.930 5.118  2.998  1.890  H1  A1INK 57 
A1INK H19 H18 H 0 1 N N N N N N -8.848  -16.588 -17.986 -5.262 -3.342 -0.412 H19 A1INK 58 
A1INK H18 H19 H 0 1 N N N N N N -10.163 -15.785 -17.062 -4.592 -1.874 -1.162 H18 A1INK 59 
A1INK H21 H20 H 0 1 N N N N N N -9.143  -14.118 -18.444 -3.768 -1.515 1.415  H21 A1INK 60 
A1INK H20 H21 H 0 1 N N N N N N -10.726 -14.518 -19.193 -3.765 -3.293 1.327  H20 A1INK 61 
A1INK H22 H22 H 0 1 N N N N N N -8.017  -14.442 -23.022 -0.397 -2.711 -1.394 H22 A1INK 62 
A1INK H24 H23 H 0 1 N N N N N N -9.385  -15.785 -24.452 -0.600 -5.211 -1.030 H24 A1INK 63 
A1INK H23 H24 H 0 1 N N N N N N -10.481 -14.700 -23.531 1.043  -4.636 -1.384 H23 A1INK 64 
A1INK H25 H25 H 0 1 N N N N N N -11.078 -16.504 -22.054 -0.064 -5.219 1.397  H25 A1INK 65 
A1INK H26 H26 H 0 1 N N N N N N -11.354 -16.971 -23.767 1.038  -6.274 0.479  H26 A1INK 66 
A1INK H27 H27 H 0 1 N N N N N N -10.283 -18.760 -22.436 2.315  -4.891 2.080  H27 A1INK 67 
A1INK H28 H28 H 0 1 N N N N N N -9.273  -18.201 -23.812 2.713  -4.423 0.407  H28 A1INK 68 
A1INK H29 H29 H 0 1 N N N N N N -8.970  -17.540 -20.866 0.773  -3.012 2.292  H29 A1INK 69 
A1INK H30 H30 H 0 1 N N N N N N -7.846  -18.466 -21.918 2.341  -2.396 1.720  H30 A1INK 70 
A1INK H31 H31 H 0 1 N N N N N N -6.167  -18.311 -21.767 2.222  -0.700 1.626  H31 A1INK 71 
A1INK H32 H32 H 0 1 N N N N N N -3.910  -16.306 -21.358 4.395  -0.243 0.511  H32 A1INK 72 
A1INK H33 H33 H 0 1 N N N N N N -3.446  -18.191 -19.903 3.845  -2.541 1.262  H33 A1INK 73 
A1INK H34 H34 H 0 1 N N N N N N -3.776  -19.337 -21.246 3.097  -2.878 -0.317 H34 A1INK 74 
A1INK H36 H35 H 0 1 N N N N N N -1.367  -19.082 -20.888 6.015  -2.109 0.142  H36 A1INK 75 
A1INK H35 H36 H 0 1 N N N N N N -1.501  -17.305 -21.113 5.419  -3.745 -0.230 H35 A1INK 76 
A1INK H38 H37 H 0 1 N N N N N N -2.151  -19.446 -23.198 6.253  -2.616 -2.274 H38 A1INK 77 
A1INK H37 H38 H 0 1 N N N N N N -0.722  -18.357 -23.191 4.503  -2.922 -2.382 H37 A1INK 78 
A1INK H40 H39 H 0 1 N N N N N N -2.498  -17.416 -24.593 5.801  -0.287 -1.554 H40 A1INK 79 
A1INK H39 H40 H 0 1 N N N N N N -2.224  -16.398 -23.139 5.053  -0.624 -3.133 H39 A1INK 80 
A1INK H41 H41 H 0 1 N N N N N N -4.572  -16.644 -23.697 2.883  -1.056 -2.013 H41 A1INK 81 
A1INK H42 H42 H 0 1 N N N N N N -4.422  -18.423 -23.502 3.479  0.580  -1.641 H42 A1INK 82 
# 
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 
A1INK C29 C30 SING N N 1  
A1INK C29 C28 SING N N 2  
A1INK C19 C20 SING N N 3  
A1INK C19 C18 SING N N 4  
A1INK C30 C25 SING N N 5  
A1INK C20 C21 SING N N 6  
A1INK C28 C27 SING N N 7  
A1INK C21 C22 SING N N 8  
A1INK C18 N4  SING N N 9  
A1INK C18 C17 SING N N 10 
A1INK N4  C22 SING N N 11 
A1INK N4  C23 SING N N 12 
A1INK O6  C23 DOUB N N 13 
A1INK C23 C24 SING N N 14 
A1INK C25 C24 SING N N 15 
A1INK C25 C26 SING N N 16 
A1INK C27 C26 SING N N 17 
A1INK C24 C4  SING N N 18 
A1INK O5  C17 DOUB N N 19 
A1INK C17 O4  SING N N 20 
A1INK O4  C16 SING N N 21 
A1INK C4  C5  DOUB Y N 22 
A1INK C4  C3  SING Y N 23 
A1INK C5  C6  SING Y N 24 
A1INK C3  C2  DOUB Y N 25 
A1INK C16 C15 SING N N 26 
A1INK C12 C13 DOUB Y N 27 
A1INK C12 N1  SING Y N 28 
A1INK C14 C15 SING N N 29 
A1INK C14 C13 SING N N 30 
A1INK C13 N2  SING Y N 31 
A1INK C6  O3  SING N N 32 
A1INK C6  C7  DOUB Y N 33 
A1INK C9  O3  SING N N 34 
A1INK C9  C10 SING N N 35 
A1INK C11 N1  SING N N 36 
A1INK C11 C10 SING N N 37 
A1INK C2  C7  SING Y N 38 
A1INK C2  O1  SING N N 39 
A1INK N1  N3  SING Y N 40 
A1INK C1  O1  SING N N 41 
A1INK C7  O2  SING N N 42 
A1INK N2  N3  DOUB Y N 43 
A1INK O2  C8  SING N N 44 
A1INK C14 H17 SING N N 45 
A1INK C14 H16 SING N N 46 
A1INK C5  H5  SING N N 47 
A1INK C11 H14 SING N N 48 
A1INK C11 H13 SING N N 49 
A1INK C8  H7  SING N N 50 
A1INK C8  H8  SING N N 51 
A1INK C8  H6  SING N N 52 
A1INK C9  H9  SING N N 53 
A1INK C9  H10 SING N N 54 
A1INK C10 H11 SING N N 55 
A1INK C10 H12 SING N N 56 
A1INK C12 H15 SING N N 57 
A1INK C3  H4  SING N N 58 
A1INK C1  H2  SING N N 59 
A1INK C1  H3  SING N N 60 
A1INK C1  H1  SING N N 61 
A1INK C15 H19 SING N N 62 
A1INK C15 H18 SING N N 63 
A1INK C16 H21 SING N N 64 
A1INK C16 H20 SING N N 65 
A1INK C18 H22 SING N N 66 
A1INK C19 H24 SING N N 67 
A1INK C19 H23 SING N N 68 
A1INK C20 H25 SING N N 69 
A1INK C20 H26 SING N N 70 
A1INK C21 H27 SING N N 71 
A1INK C21 H28 SING N N 72 
A1INK C22 H29 SING N N 73 
A1INK C22 H30 SING N N 74 
A1INK C24 H31 SING N N 75 
A1INK C25 H32 SING N N 76 
A1INK C26 H33 SING N N 77 
A1INK C26 H34 SING N N 78 
A1INK C27 H36 SING N N 79 
A1INK C27 H35 SING N N 80 
A1INK C28 H38 SING N N 81 
A1INK C28 H37 SING N N 82 
A1INK C29 H40 SING N N 83 
A1INK C29 H39 SING N N 84 
A1INK C30 H41 SING N N 85 
A1INK C30 H42 SING N N 86 
# 
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 
A1INK InChI            InChI                1.06  "InChI=1S/C30H42N4O6/c1-37-25-18-22-19-26(28(25)38-2)39-17-9-14-33-20-23(31-32-33)12-8-16-40-30(36)24-13-6-7-15-34(24)29(35)27(22)21-10-4-3-5-11-21/h18-21,24,27H,3-17H2,1-2H3/t24-,27-/m0/s1" 
A1INK InChIKey         InChI                1.06  KBEFRQWYVBCTFI-IGKIAQTJSA-N                                                                                                                                                                    
A1INK SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OCCCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                        
A1INK SMILES           CACTVS               3.385 "COc1cc2cc(OCCCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                           
A1INK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OC)OCCCn3cc(nn3)CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5"                                                                                                                        
A1INK SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2cc(c1OC)OCCCn3cc(nn3)CCCOC(=O)C4CCCCN4C(=O)C2C5CCCCC5"                                                                                                                                 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1INK "Create component" 2024-09-11 PDBE 
A1INK "Initial release"  2025-01-15 RCSB 
# 
