data_A1INU
# 
_chem_comp.id                                    A1INU 
_chem_comp.name                                  "3-cyclohexyl-19,20-dimethoxy-17-methyl-11,15-dioxa-1-aza-1lambda5-polona-1,18-distannapentacyclo[15.7.0.01,10.010,10.011,16]eicosane-2,12-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                     A1INU 
_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        9GPO 
_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 
A1INU C4  C1  C 0 1 Y N N N N N -18.236 -3.639 12.919 1.967  1.169  0.434  C4  A1INU 1  
A1INU C14 C2  C 0 1 Y N N N N N -21.365 -0.361 14.668 -5.796 -0.843 0.098  C14 A1INU 2  
A1INU C5  C3  C 0 1 Y N N N N N -19.455 -3.800 13.534 0.671  1.481  0.068  C5  A1INU 3  
A1INU C6  C4  C 0 1 Y N N N N N -19.568 -3.701 14.910 0.282  2.807  -0.057 C6  A1INU 4  
A1INU C11 C5  C 0 1 N N N N N N -24.064 -5.445 15.774 -3.024 3.322  -1.946 C11 A1INU 5  
A1INU C7  C6  C 0 1 Y N N N N N -18.451 -3.399 15.682 1.199  3.822  0.193  C7  A1INU 6  
A1INU C8  C7  C 0 1 N N N N N N -18.970 -2.128 17.485 0.296  5.753  1.251  C8  A1INU 7  
A1INU C9  C8  C 0 1 N N N N N N -21.802 -4.667 15.186 -2.058 2.384  0.158  C9  A1INU 8  
A1INU C10 C9  C 0 1 N N R N N N -23.068 -4.258 15.822 -3.207 2.273  -0.847 C10 A1INU 9  
A1INU C12 C10 C 0 1 N N N N N N -23.698 -3.074 15.175 -4.539 2.511  -0.133 C12 A1INU 10 
A1INU C13 C11 C 0 1 Y N N N N N -22.058 -1.414 14.124 -4.756 0.024  0.110  C13 A1INU 11 
A1INU N1  N1  N 0 1 Y N N N N N -22.807 -1.908 15.122 -5.289 1.254  -0.076 N1  A1INU 12 
A1INU N2  N2  N 0 1 Y N N N N N -21.702 -0.270 15.976 -6.899 -0.111 -0.097 N2  A1INU 13 
A1INU C3  C12 C 0 1 Y N N N N N -17.128 -3.312 13.671 2.881  2.180  0.678  C3  A1INU 14 
A1INU N3  N3  N 0 1 Y N N N N N -22.595 -1.208 16.268 -6.564 1.128  -0.194 N3  A1INU 15 
A1INU C1  C13 C 0 1 N N N N N N -14.932 -2.648 15.345 4.722  4.099  1.172  C1  A1INU 16 
A1INU O1  O1  O 0 1 N N N N N N -16.197 -2.960 15.916 3.401  4.498  0.801  O1  A1INU 17 
A1INU C2  C14 C 0 1 Y N N N N N -17.236 -3.143 15.050 2.501  3.507  0.559  C2  A1INU 18 
A1INU O2  O2  O 0 1 N N N N N N -18.560 -3.406 17.062 0.820  5.124  0.079  O2  A1INU 19 
A1INU O3  O3  O 0 1 N N N N N N -20.699 -3.870 15.657 -0.986 3.120  -0.430 O3  A1INU 20 
A1INU C15 C15 C 0 1 N N N N N N -20.376 0.593  14.071 -5.721 -2.338 0.273  C15 A1INU 21 
A1INU C16 C16 C 0 1 N N N N N N -18.983 0.321  14.617 -4.468 -2.871 -0.421 C16 A1INU 22 
A1INU C17 C17 C 0 1 N N N N N N -17.926 0.808  13.650 -3.303 -2.926 0.571  C17 A1INU 23 
A1INU O4  O4  O 0 1 N N N N N N -17.925 0.029  12.389 -2.056 -2.779 -0.153 O4  A1INU 24 
A1INU C18 C18 C 0 1 N N N N N N -17.460 0.605  11.292 -0.970 -3.411 0.318  C18 A1INU 25 
A1INU O5  O5  O 0 1 N N N N N N -16.926 1.669  11.236 -1.028 -4.053 1.341  O5  A1INU 26 
A1INU C19 C19 C 0 1 N N S N N N -17.737 -0.291 10.055 0.320  -3.309 -0.432 C19 A1INU 27 
A1INU C20 C20 C 0 1 N N N N N N -18.596 0.481  9.065  0.929  -4.687 -0.636 C20 A1INU 28 
A1INU C21 C21 C 0 1 N N N N N N -19.942 0.675  9.589  1.518  -5.232 0.663  C21 A1INU 29 
A1INU C22 C22 C 0 1 N N N N N N -20.575 -0.693 9.782  2.618  -4.283 1.149  C22 A1INU 30 
A1INU C23 C23 C 0 1 N N N N N N -19.757 -1.495 10.809 1.987  -2.921 1.442  C23 A1INU 31 
A1INU N4  N4  N 0 1 N N N N N N -18.336 -1.568 10.513 1.259  -2.439 0.273  N4  A1INU 32 
A1INU C24 C24 C 0 1 N N N N N N -17.498 -2.605 10.780 1.442  -1.170 -0.155 C24 A1INU 33 
A1INU O6  O6  O 0 1 N N N N N N -16.261 -2.515 10.732 0.840  -0.761 -1.124 O6  A1INU 34 
A1INU C25 C25 C 0 1 N N S N N N -18.070 -3.835 11.400 2.398  -0.266 0.578  C25 A1INU 35 
A1INU C26 C26 C 0 1 N N N N N N -17.235 -5.080 11.056 3.803  -0.434 -0.004 C26 A1INU 36 
A1INU C27 C27 C 0 1 N N N N N N -17.280 -5.352 9.551  3.774  -0.130 -1.503 C27 A1INU 37 
A1INU C28 C28 C 0 1 N N N N N N -16.471 -6.573 9.191  5.179  -0.298 -2.085 C28 A1INU 38 
A1INU C29 C29 C 0 1 N N N N N N -16.983 -7.847 9.864  5.653  -1.737 -1.865 C29 A1INU 39 
A1INU C30 C30 C 0 1 N N N N N N -16.977 -7.607 11.375 5.682  -2.041 -0.366 C30 A1INU 40 
A1INU C31 C31 C 0 1 N N N N N N -17.688 -6.327 11.771 4.277  -1.873 0.215  C31 A1INU 41 
A1INU H5  H1  H 0 1 N N N N N N -20.332 -4.006 12.938 -0.040 0.691  -0.121 H5  A1INU 42 
A1INU H12 H2  H 0 1 N N N N N N -23.608 -6.326 16.250 -2.077 3.151  -2.457 H12 A1INU 43 
A1INU H13 H3  H 0 1 N N N N N N -24.984 -5.173 16.311 -3.842 3.244  -2.662 H13 A1INU 44 
A1INU H14 H4  H 0 1 N N N N N N -24.306 -5.678 14.727 -3.023 4.317  -1.503 H14 A1INU 45 
A1INU H7  H5  H 0 1 N N N N N N -19.062 -2.116 18.581 -0.593 5.218  1.584  H7  A1INU 46 
A1INU H8  H6  H 0 1 N N N N N N -18.225 -1.382 17.171 1.048  5.735  2.040  H8  A1INU 47 
A1INU H6  H7  H 0 1 N N N N N N -19.943 -1.887 17.033 0.034  6.786  1.022  H6  A1INU 48 
A1INU H9  H8  H 0 1 N N N N N N -21.893 -4.545 14.097 -2.406 2.899  1.053  H9  A1INU 49 
A1INU H10 H9  H 0 1 N N N N N N -21.607 -5.724 15.422 -1.711 1.385  0.424  H10 A1INU 50 
A1INU H11 H10 H 0 1 N N N N N N -22.875 -4.021 16.879 -3.207 1.278  -1.291 H11 A1INU 51 
A1INU H16 H11 H 0 1 N N N N N N -24.599 -2.801 15.744 -4.351 2.869  0.879  H16 A1INU 52 
A1INU H15 H12 H 0 1 N N N N N N -23.982 -3.345 14.147 -5.118 3.255  -0.681 H15 A1INU 53 
A1INU H17 H13 H 0 1 N N N N N N -22.010 -1.770 13.106 -3.712 -0.218 0.242  H17 A1INU 54 
A1INU H4  H14 H 0 1 N N N N N N -16.170 -3.186 13.188 3.894  1.932  0.960  H4  A1INU 55 
A1INU H2  H15 H 0 1 N N N N N N -14.188 -2.527 16.146 5.337  4.984  1.335  H2  A1INU 56 
A1INU H3  H16 H 0 1 N N N N N N -14.621 -3.464 14.676 4.680  3.512  2.090  H3  A1INU 57 
A1INU H1  H17 H 0 1 N N N N N N -15.009 -1.712 14.772 5.157  3.496  0.375  H1  A1INU 58 
A1INU H19 H18 H 0 1 N N N N N N -20.669 1.623  14.322 -5.677 -2.577 1.336  H19 A1INU 59 
A1INU H18 H19 H 0 1 N N N N N N -20.368 0.470  12.978 -6.604 -2.800 -0.167 H18 A1INU 60 
A1INU H21 H20 H 0 1 N N N N N N -18.860 -0.761 14.771 -4.666 -3.873 -0.803 H21 A1INU 61 
A1INU H20 H21 H 0 1 N N N N N N -18.863 0.844  15.577 -4.206 -2.213 -1.249 H20 A1INU 62 
A1INU H23 H22 H 0 1 N N N N N N -16.939 0.714  14.126 -3.401 -2.116 1.294  H23 A1INU 63 
A1INU H22 H23 H 0 1 N N N N N N -18.120 1.865  13.414 -3.312 -3.883 1.092  H22 A1INU 64 
A1INU H24 H24 H 0 1 N N N N N N -16.772 -0.508 9.575  0.102  -2.868 -1.413 H24 A1INU 65 
A1INU H26 H25 H 0 1 N N N N N N -18.654 -0.082 8.122  0.156  -5.369 -0.992 H26 A1INU 66 
A1INU H25 H26 H 0 1 N N N N N N -18.137 1.463  8.878  1.717  -4.621 -1.386 H25 A1INU 67 
A1INU H27 H27 H 0 1 N N N N N N -19.894 1.203  10.553 0.735  -5.300 1.418  H27 A1INU 68 
A1INU H28 H28 H 0 1 N N N N N N -20.538 1.265  8.877  1.941  -6.220 0.484  H28 A1INU 69 
A1INU H29 H29 H 0 1 N N N N N N -21.605 -0.572 10.147 3.070  -4.681 2.057  H29 A1INU 70 
A1INU H30 H30 H 0 1 N N N N N N -20.587 -1.230 8.822  3.378  -4.176 0.375  H30 A1INU 71 
A1INU H31 H31 H 0 1 N N N N N N -19.880 -1.021 11.794 1.300  -3.015 2.283  H31 A1INU 72 
A1INU H32 H32 H 0 1 N N N N N N -20.155 -2.520 10.843 2.771  -2.207 1.696  H32 A1INU 73 
A1INU H33 H33 H 0 1 N N N N N N -19.075 -3.989 10.979 2.412  -0.535 1.634  H33 A1INU 74 
A1INU H34 H34 H 0 1 N N N N N N -16.191 -4.878 11.337 4.487  0.253  0.494  H34 A1INU 75 
A1INU H36 H35 H 0 1 N N N N N N -16.872 -4.481 9.017  3.090  -0.817 -2.000 H36 A1INU 76 
A1INU H35 H36 H 0 1 N N N N N N -18.325 -5.512 9.247  3.437  0.895  -1.659 H35 A1INU 77 
A1INU H37 H37 H 0 1 N N N N N N -16.512 -6.712 8.101  5.158  -0.082 -3.153 H37 A1INU 78 
A1INU H38 H38 H 0 1 N N N N N N -15.429 -6.407 9.501  5.863  0.389  -1.587 H38 A1INU 79 
A1INU H39 H39 H 0 1 N N N N N N -18.006 -8.066 9.523  4.969  -2.424 -2.363 H39 A1INU 80 
A1INU H40 H40 H 0 1 N N N N N N -16.325 -8.693 9.616  6.654  -1.857 -2.280 H40 A1INU 81 
A1INU H41 H41 H 0 1 N N N N N N -17.478 -8.454 11.867 6.019  -3.066 -0.210 H41 A1INU 82 
A1INU H42 H42 H 0 1 N N N N N N -15.933 -7.549 11.717 6.366  -1.354 0.131  H42 A1INU 83 
A1INU H44 H43 H 0 1 N N N N N N -17.533 -6.174 12.849 4.297  -2.090 1.283  H44 A1INU 84 
A1INU H43 H44 H 0 1 N N N N N N -18.761 -6.461 11.570 3.592  -2.560 -0.282 H43 A1INU 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 
A1INU C20 C21 SING N N 1  
A1INU C20 C19 SING N N 2  
A1INU C28 C27 SING N N 3  
A1INU C28 C29 SING N N 4  
A1INU C27 C26 SING N N 5  
A1INU C21 C22 SING N N 6  
A1INU C22 C23 SING N N 7  
A1INU C29 C30 SING N N 8  
A1INU C19 N4  SING N N 9  
A1INU C19 C18 SING N N 10 
A1INU N4  C24 SING N N 11 
A1INU N4  C23 SING N N 12 
A1INU O6  C24 DOUB N N 13 
A1INU C24 C25 SING N N 14 
A1INU C26 C25 SING N N 15 
A1INU C26 C31 SING N N 16 
A1INU O5  C18 DOUB N N 17 
A1INU C18 O4  SING N N 18 
A1INU C30 C31 SING N N 19 
A1INU C25 C4  SING N N 20 
A1INU O4  C17 SING N N 21 
A1INU C4  C5  DOUB Y N 22 
A1INU C4  C3  SING Y N 23 
A1INU C5  C6  SING Y N 24 
A1INU C17 C16 SING N N 25 
A1INU C3  C2  DOUB Y N 26 
A1INU C15 C16 SING N N 27 
A1INU C15 C14 SING N N 28 
A1INU C13 C14 DOUB Y N 29 
A1INU C13 N1  SING Y N 30 
A1INU C14 N2  SING Y N 31 
A1INU C6  O3  SING N N 32 
A1INU C6  C7  DOUB Y N 33 
A1INU C2  C7  SING Y N 34 
A1INU C2  O1  SING N N 35 
A1INU N1  C12 SING N N 36 
A1INU N1  N3  SING Y N 37 
A1INU C12 C10 SING N N 38 
A1INU C9  O3  SING N N 39 
A1INU C9  C10 SING N N 40 
A1INU C1  O1  SING N N 41 
A1INU C7  O2  SING N N 42 
A1INU C11 C10 SING N N 43 
A1INU N2  N3  DOUB Y N 44 
A1INU O2  C8  SING N N 45 
A1INU C5  H5  SING N N 46 
A1INU C11 H12 SING N N 47 
A1INU C11 H13 SING N N 48 
A1INU C11 H14 SING N N 49 
A1INU C8  H7  SING N N 50 
A1INU C8  H8  SING N N 51 
A1INU C8  H6  SING N N 52 
A1INU C9  H9  SING N N 53 
A1INU C9  H10 SING N N 54 
A1INU C10 H11 SING N N 55 
A1INU C12 H16 SING N N 56 
A1INU C12 H15 SING N N 57 
A1INU C13 H17 SING N N 58 
A1INU C3  H4  SING N N 59 
A1INU C1  H2  SING N N 60 
A1INU C1  H3  SING N N 61 
A1INU C1  H1  SING N N 62 
A1INU C15 H19 SING N N 63 
A1INU C15 H18 SING N N 64 
A1INU C16 H21 SING N N 65 
A1INU C16 H20 SING N N 66 
A1INU C17 H23 SING N N 67 
A1INU C17 H22 SING N N 68 
A1INU C19 H24 SING N N 69 
A1INU C20 H26 SING N N 70 
A1INU C20 H25 SING N N 71 
A1INU C21 H27 SING N N 72 
A1INU C21 H28 SING N N 73 
A1INU C22 H29 SING N N 74 
A1INU C22 H30 SING N N 75 
A1INU C23 H31 SING N N 76 
A1INU C23 H32 SING N N 77 
A1INU C25 H33 SING N N 78 
A1INU C26 H34 SING N N 79 
A1INU C27 H36 SING N N 80 
A1INU C27 H35 SING N N 81 
A1INU C28 H37 SING N N 82 
A1INU C28 H38 SING N N 83 
A1INU C29 H39 SING N N 84 
A1INU C29 H40 SING N N 85 
A1INU C30 H41 SING N N 86 
A1INU C30 H42 SING N N 87 
A1INU C31 H44 SING N N 88 
A1INU 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 
A1INU InChI            InChI                1.06  "InChI=1S/C31H44N4O6/c1-21-18-34-19-24(32-33-34)12-9-15-40-31(37)25-13-7-8-14-35(25)30(36)28(22-10-5-4-6-11-22)23-16-26(38-2)29(39-3)27(17-23)41-20-21/h16-17,19,21-22,25,28H,4-15,18,20H2,1-3H3/t21-,25+,28+/m1/s1" 
A1INU InChIKey         InChI                1.06  VVJDGLCOUGEKPB-ZNFSXRAMSA-N                                                                                                                                                                                          
A1INU SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OC[C@H](C)Cn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                                       
A1INU SMILES           CACTVS               3.385 "COc1cc2cc(OC[CH](C)Cn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                                           
A1INU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1Cn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC1)C5CCCCC5"                                                                                                                                  
A1INU SMILES           "OpenEye OEToolkits" 2.0.7 "CC1Cn2cc(nn2)CCCOC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)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 
A1INU "Create component" 2024-09-11 PDBE 
A1INU "Initial release"  2025-01-15 RCSB 
# 
