data_A1INO
# 
_chem_comp.id                                    A1INO 
_chem_comp.name                                  "3-cyclohexyl-19,20-dimethoxy-19-methyl-11,20-dioxa-5-aza-1lambda5-polona-1,19lambda5-dithia-18-azanida-1lambda5-stannapentacyclo[19.2.1.05,10.013,18.018,22]tetracosane-4,12-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                     A1INO 
_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        9GPP 
_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 
A1INO C4  C1  C 0 1 Y N N N N N -18.154 -3.678 12.900 1.929  1.041  0.475  C4  A1INO 1  
A1INO C14 C2  C 0 1 Y N N N N N -20.944 -0.124 14.899 -5.824 -0.768 -0.055 C14 A1INO 2  
A1INO C5  C3  C 0 1 Y N N N N N -19.379 -3.877 13.510 0.679  1.328  -0.041 C5  A1INO 3  
A1INO C6  C4  C 0 1 Y N N N N N -19.505 -3.799 14.890 0.270  2.645  -0.200 C6  A1INO 4  
A1INO C11 C5  C 0 1 N N N N N N -23.010 -3.997 15.672 -3.349 2.649  -0.640 C11 A1INO 5  
A1INO C7  C6  C 0 1 Y N N N N N -18.406 -3.554 15.691 1.128  3.681  0.156  C7  A1INO 6  
A1INO C8  C7  C 0 1 N N N N N N -18.851 -2.217 17.581 1.149  5.603  -1.246 C8  A1INO 7  
A1INO C9  C8  C 0 1 N N S N N N -21.787 -4.604 14.989 -2.085 2.934  0.175  C9  A1INO 8  
A1INO C10 C9  C 0 1 N N N N N N -21.531 -6.101 15.108 -2.207 4.304  0.847  C10 A1INO 9  
A1INO C12 C10 C 0 1 N N N N N N -23.431 -2.719 14.953 -4.575 2.583  0.266  C12 A1INO 10 
A1INO C13 C11 C 0 1 Y N N N N N -21.689 -1.023 14.195 -4.853 0.091  0.336  C13 A1INO 11 
A1INO N1  N1  N 0 1 Y N N N N N -22.452 -1.638 15.116 -5.294 1.329  0.015  N1  A1INO 12 
A1INO N2  N2  N 0 1 Y N N N N N -21.311 -0.198 16.197 -6.795 -0.023 -0.597 N2  A1INO 13 
A1INO C3  C12 C 0 1 Y N N N N N -17.052 -3.398 13.694 2.764  2.072  0.867  C3  A1INO 14 
A1INO N3  N3  N 0 1 Y N N N N N -22.210 -1.137 16.341 -6.449 1.216  -0.538 N3  A1INO 15 
A1INO C1  C13 C 0 1 N N N N N N -14.901 -2.723 15.445 4.471  4.034  1.617  C1  A1INO 16 
A1INO O1  O1  O 0 1 N N N N N N -16.168 -3.096 15.955 3.205  4.403  1.066  O1  A1INO 17 
A1INO C2  C14 C 0 1 Y N N N N N -17.180 -3.340 15.080 2.372  3.389  0.700  C2  A1INO 18 
A1INO O2  O2  O 0 1 N N N N N N -18.544 -3.508 17.069 0.752  4.977  -0.025 O2  A1INO 19 
A1INO O3  O3  O 0 1 N N N N N N -20.644 -3.989 15.623 -0.958 2.930  -0.701 O3  A1INO 20 
A1INO C15 C15 C 0 1 N N N N N N -19.916 0.844  14.444 -5.815 -2.267 0.096  C15 A1INO 21 
A1INO C16 C16 C 0 1 N N N N N N -18.497 0.376  14.756 -4.616 -2.854 -0.651 C16 A1INO 22 
A1INO C17 C17 C 0 1 N N N N N N -17.485 0.956  13.788 -3.450 -3.056 0.320  C17 A1INO 23 
A1INO O4  O4  O 0 1 N N N N N N -17.579 0.178  12.562 -2.200 -3.019 -0.416 O4  A1INO 24 
A1INO C18 C18 C 0 1 N N N N N N -17.182 0.748  11.422 -1.085 -3.383 0.244  C18 A1INO 25 
A1INO O5  O5  O 0 1 N N N N N N -16.692 1.837  11.326 -1.156 -3.731 1.399  O5  A1INO 26 
A1INO C19 C19 C 0 1 N N S N N N -17.505 -0.133 10.220 0.238  -3.345 -0.473 C19 A1INO 27 
A1INO C20 C20 C 0 1 N N N N N N -18.376 0.685  9.261  0.779  -4.753 -0.679 C20 A1INO 28 
A1INO C21 C21 C 0 1 N N N N N N -19.754 0.936  9.791  1.258  -5.354 0.642  C21 A1INO 29 
A1INO C22 C22 C 0 1 N N N N N N -20.434 -0.387 9.963  2.370  -4.475 1.219  C22 A1INO 30 
A1INO C23 C23 C 0 1 N N N N N N -19.642 -1.385 10.842 1.804  -3.079 1.496  C23 A1INO 31 
A1INO N4  N4  N 0 1 N N N N N N -18.159 -1.408 10.576 1.204  -2.539 0.280  N4  A1INO 32 
A1INO C24 C24 C 0 1 N N N N N N -17.400 -2.506 10.832 1.533  -1.315 -0.184 C24 A1INO 33 
A1INO O6  O6  O 0 1 N N N N N N -16.179 -2.446 10.775 1.131  -0.975 -1.283 O6  A1INO 34 
A1INO C25 C25 C 0 1 N N S N N N -17.998 -3.801 11.393 2.408  -0.383 0.604  C25 A1INO 35 
A1INO C26 C26 C 0 1 N N N N N N -17.100 -5.012 11.008 3.843  -0.485 0.072  C26 A1INO 36 
A1INO C27 C27 C 0 1 N N N N N N -17.114 -5.270 9.495  3.862  -0.127 -1.415 C27 A1INO 37 
A1INO C28 C28 C 0 1 N N N N N N -16.253 -6.448 9.125  5.294  -0.229 -1.946 C28 A1INO 38 
A1INO C29 C29 C 0 1 N N N N N N -16.760 -7.724 9.773  5.806  -1.658 -1.759 C29 A1INO 39 
A1INO C30 C30 C 0 1 N N N N N N -16.738 -7.563 11.284 5.787  -2.017 -0.271 C30 A1INO 40 
A1INO C31 C31 C 0 1 N N N N N N -17.508 -6.295 11.740 4.355  -1.915 0.259  C31 A1INO 41 
A1INO H5  H1  H 0 1 N N N N N N -20.247 -4.096 12.906 0.010  0.528  -0.320 H5  A1INO 42 
A1INO H14 H2  H 0 1 N N N N N N -22.763 -3.762 16.718 -3.486 3.443  -1.378 H14 A1INO 43 
A1INO H13 H3  H 0 1 N N N N N N -23.839 -4.720 15.644 -3.232 1.698  -1.161 H13 A1INO 44 
A1INO H7  H4  H 0 1 N N N N N N -18.943 -2.269 18.676 0.861  6.654  -1.226 H7  A1INO 45 
A1INO H8  H5  H 0 1 N N N N N N -18.047 -1.516 17.313 2.230  5.525  -1.360 H8  A1INO 46 
A1INO H6  H6  H 0 1 N N N N N N -19.801 -1.868 17.149 0.659  5.108  -2.085 H6  A1INO 47 
A1INO H9  H7  H 0 1 N N N N N N -21.810 -4.334 13.923 -1.958 2.165  0.935  H9  A1INO 48 
A1INO H11 H8  H 0 1 N N N N N N -22.362 -6.654 14.646 -2.410 5.063  0.091  H11 A1INO 49 
A1INO H12 H9  H 0 1 N N N N N N -20.592 -6.354 14.594 -3.023 4.283  1.569  H12 A1INO 50 
A1INO H10 H10 H 0 1 N N N N N N -21.454 -6.376 16.170 -1.275 4.542  1.360  H10 A1INO 51 
A1INO H16 H11 H 0 1 N N N N N N -24.397 -2.386 15.361 -4.278 2.616  1.314  H16 A1INO 52 
A1INO H15 H12 H 0 1 N N N N N N -23.542 -2.937 13.880 -5.236 3.424  0.048  H15 A1INO 53 
A1INO H17 H13 H 0 1 N N N N N N -21.670 -1.202 13.130 -3.915 -0.159 0.806  H17 A1INO 54 
A1INO H4  H14 H 0 1 N N N N N N -16.090 -3.224 13.236 3.719  1.865  1.330  H4  A1INO 55 
A1INO H2  H15 H 0 1 N N N N N N -14.202 -2.564 16.279 5.028  3.447  0.888  H2  A1INO 56 
A1INO H3  H16 H 0 1 N N N N N N -14.518 -3.522 14.793 5.034  4.934  1.866  H3  A1INO 57 
A1INO H1  H17 H 0 1 N N N N N N -14.998 -1.793 14.866 4.316  3.442  2.519  H1  A1INO 58 
A1INO H19 H18 H 0 1 N N N N N N -20.089 1.806  14.948 -5.742 -2.524 1.153  H19 A1INO 59 
A1INO H18 H19 H 0 1 N N N N N N -20.013 0.977  13.356 -6.737 -2.680 -0.313 H18 A1INO 60 
A1INO H21 H20 H 0 1 N N N N N N -18.462 -0.722 14.692 -4.897 -3.818 -1.082 H21 A1INO 61 
A1INO H20 H21 H 0 1 N N N N N N -18.235 0.692  15.776 -4.315 -2.177 -1.449 H20 A1INO 62 
A1INO H23 H22 H 0 1 N N N N N N -16.472 0.878  14.209 -3.455 -2.257 1.064  H23 A1INO 63 
A1INO H22 H23 H 0 1 N N N N N N -17.718 2.012  13.585 -3.553 -4.018 0.818  H22 A1INO 64 
A1INO H24 H24 H 0 1 N N N N N N -16.560 -0.359 9.704  0.087  -2.878 -1.454 H24 A1INO 65 
A1INO H26 H25 H 0 1 N N N N N N -18.460 0.137  8.311  -0.004 -5.383 -1.102 H26 A1INO 66 
A1INO H25 H26 H 0 1 N N N N N N -17.887 1.654  9.084  1.618  -4.712 -1.377 H25 A1INO 67 
A1INO H27 H27 H 0 1 N N N N N N -19.692 1.452  10.760 0.428  -5.409 1.346  H27 A1INO 68 
A1INO H28 H28 H 0 1 N N N N N N -20.320 1.556  9.080  1.646  -6.358 0.461  H28 A1INO 69 
A1INO H29 H29 H 0 1 N N N N N N -21.415 -0.215 10.431 2.734  -4.912 2.149  H29 A1INO 70 
A1INO H30 H30 H 0 1 N N N N N N -20.575 -0.836 8.969  3.188  -4.403 0.503  H30 A1INO 71 
A1INO H31 H31 H 0 1 N N N N N N -19.798 -1.114 11.897 1.044  -3.152 2.276  H31 A1INO 72 
A1INO H32 H32 H 0 1 N N N N N N -20.040 -2.394 10.660 2.609  -2.436 1.842  H32 A1INO 73 
A1INO H33 H33 H 0 1 N N N N N N -18.992 -3.951 10.946 2.396  -0.664 1.657  H33 A1INO 74 
A1INO H34 H34 H 0 1 N N N N N N -16.068 -4.769 11.300 4.484  0.205  0.621  H34 A1INO 75 
A1INO H36 H35 H 0 1 N N N N N N -16.737 -4.376 8.977  3.221  -0.817 -1.963 H36 A1INO 76 
A1INO H35 H36 H 0 1 N N N N N N -18.148 -5.470 9.177  3.497  0.892  -1.548 H35 A1INO 77 
A1INO H37 H37 H 0 1 N N N N N N -16.265 -6.572 8.032  5.307  0.026  -3.005 H37 A1INO 78 
A1INO H38 H38 H 0 1 N N N N N N -15.223 -6.259 9.462  5.935  0.461  -1.397 H38 A1INO 79 
A1INO H39 H39 H 0 1 N N N N N N -17.789 -7.922 9.439  5.165  -2.349 -2.307 H39 A1INO 80 
A1INO H40 H40 H 0 1 N N N N N N -16.113 -8.565 9.484  6.826  -1.731 -2.137 H40 A1INO 81 
A1INO H41 H41 H 0 1 N N N N N N -17.204 -8.447 11.743 6.152  -3.035 -0.138 H41 A1INO 82 
A1INO H42 H42 H 0 1 N N N N N N -15.693 -7.484 11.618 6.428  -1.327 0.277  H42 A1INO 83 
A1INO H44 H43 H 0 1 N N N N N N -17.327 -6.150 12.815 4.341  -2.170 1.319  H44 A1INO 84 
A1INO H43 H44 H 0 1 N N N N N N -18.581 -6.463 11.568 3.714  -2.605 -0.289 H43 A1INO 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 
A1INO C28 C27 SING N N 1  
A1INO C28 C29 SING N N 2  
A1INO C20 C21 SING N N 3  
A1INO C20 C19 SING N N 4  
A1INO C27 C26 SING N N 5  
A1INO C29 C30 SING N N 6  
A1INO C21 C22 SING N N 7  
A1INO C22 C23 SING N N 8  
A1INO C19 N4  SING N N 9  
A1INO C19 C18 SING N N 10 
A1INO N4  C24 SING N N 11 
A1INO N4  C23 SING N N 12 
A1INO O6  C24 DOUB N N 13 
A1INO C24 C25 SING N N 14 
A1INO C26 C25 SING N N 15 
A1INO C26 C31 SING N N 16 
A1INO C30 C31 SING N N 17 
A1INO O5  C18 DOUB N N 18 
A1INO C25 C4  SING N N 19 
A1INO C18 O4  SING N N 20 
A1INO O4  C17 SING N N 21 
A1INO C4  C5  DOUB Y N 22 
A1INO C4  C3  SING Y N 23 
A1INO C5  C6  SING Y N 24 
A1INO C3  C2  DOUB Y N 25 
A1INO C17 C16 SING N N 26 
A1INO C13 C14 DOUB Y N 27 
A1INO C13 N1  SING Y N 28 
A1INO C15 C16 SING N N 29 
A1INO C15 C14 SING N N 30 
A1INO C6  O3  SING N N 31 
A1INO C6  C7  DOUB Y N 32 
A1INO C14 N2  SING Y N 33 
A1INO C12 N1  SING N N 34 
A1INO C12 C11 SING N N 35 
A1INO C9  C10 SING N N 36 
A1INO C9  O3  SING N N 37 
A1INO C9  C11 SING N N 38 
A1INO C2  C7  SING Y N 39 
A1INO C2  O1  SING N N 40 
A1INO N1  N3  SING Y N 41 
A1INO C1  O1  SING N N 42 
A1INO C7  O2  SING N N 43 
A1INO N2  N3  DOUB Y N 44 
A1INO O2  C8  SING N N 45 
A1INO C5  H5  SING N N 46 
A1INO C11 H14 SING N N 47 
A1INO C11 H13 SING N N 48 
A1INO C8  H7  SING N N 49 
A1INO C8  H8  SING N N 50 
A1INO C8  H6  SING N N 51 
A1INO C9  H9  SING N N 52 
A1INO C10 H11 SING N N 53 
A1INO C10 H12 SING N N 54 
A1INO C10 H10 SING N N 55 
A1INO C12 H16 SING N N 56 
A1INO C12 H15 SING N N 57 
A1INO C13 H17 SING N N 58 
A1INO C3  H4  SING N N 59 
A1INO C1  H2  SING N N 60 
A1INO C1  H3  SING N N 61 
A1INO C1  H1  SING N N 62 
A1INO C15 H19 SING N N 63 
A1INO C15 H18 SING N N 64 
A1INO C16 H21 SING N N 65 
A1INO C16 H20 SING N N 66 
A1INO C17 H23 SING N N 67 
A1INO C17 H22 SING N N 68 
A1INO C19 H24 SING N N 69 
A1INO C20 H26 SING N N 70 
A1INO C20 H25 SING N N 71 
A1INO C21 H27 SING N N 72 
A1INO C21 H28 SING N N 73 
A1INO C22 H29 SING N N 74 
A1INO C22 H30 SING N N 75 
A1INO C23 H31 SING N N 76 
A1INO C23 H32 SING N N 77 
A1INO C25 H33 SING N N 78 
A1INO C26 H34 SING N N 79 
A1INO C27 H36 SING N N 80 
A1INO C27 H35 SING N N 81 
A1INO C28 H37 SING N N 82 
A1INO C28 H38 SING N N 83 
A1INO C29 H39 SING N N 84 
A1INO C29 H40 SING N N 85 
A1INO C30 H41 SING N N 86 
A1INO C30 H42 SING N N 87 
A1INO C31 H44 SING N N 88 
A1INO 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 
A1INO InChI            InChI                1.06  "InChI=1S/C31H44N4O6/c1-21-14-16-34-20-24(32-33-34)12-9-17-40-31(37)25-13-7-8-15-35(25)30(36)28(22-10-5-4-6-11-22)23-18-26(38-2)29(39-3)27(19-23)41-21/h18-22,25,28H,4-17H2,1-3H3/t21-,25-,28-/m0/s1" 
A1INO InChIKey         InChI                1.06  YQIADJASNGMGCE-QLADTWODSA-N                                                                                                                                                                           
A1INO SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(O[C@@H](C)CCn3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                       
A1INO SMILES           CACTVS               3.385 "COc1cc2cc(O[CH](C)CCn3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                            
A1INO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCn2cc(nn2)CCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)O1)C5CCCCC5"                                                                                                                    
A1INO SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCn2cc(nn2)CCCOC(=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 
A1INO "Create component" 2024-09-11 PDBE 
A1INO "Initial release"  2025-01-15 RCSB 
# 
