data_A1INR
# 
_chem_comp.id                                    A1INR 
_chem_comp.name                                  "3-cyclohexyl-19,20-dimethoxy-19-methyl-11,18-dioxa-1,19lambda5-dithia-5-aza-19lambda5-stannapentacyclo[18.3.1.04,9.013,22.015,21]tetracosane-2,10-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                     A1INR 
_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        9GPT 
_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 
A1INR C4  C1  C 0 1 Y N N N N N -5.921  -17.594 -19.644 1.915  1.175  0.468  C4  A1INR 1  
A1INR C14 C2  C 0 1 Y N N N N N -10.744 -17.543 -17.947 -5.706 -1.125 -0.123 C14 A1INR 2  
A1INR C5  C3  C 0 1 Y N N N N N -6.410  -18.727 -19.004 0.659  1.309  -0.093 C5  A1INR 3  
A1INR C6  C4  C 0 1 Y N N N N N -6.553  -18.769 -17.617 0.088  2.564  -0.243 C6  A1INR 4  
A1INR C11 C5  C 0 1 N N S N N N -9.585  -20.945 -17.391 -4.808 2.353  -0.019 C11 A1INR 5  
A1INR C7  C6  C 0 1 Y N N N N N -6.240  -17.651 -16.856 0.769  3.693  0.196  C7  A1INR 6  
A1INR C8  C7  C 0 1 N N N N N N -7.529  -17.223 -14.853 0.491  5.627  -1.161 C8  A1INR 7  
A1INR C9  C8  C 0 1 N N N N N N -6.966  -21.152 -17.441 -2.287 2.629  0.031  C9  A1INR 8  
A1INR C10 C9  C 0 1 N N N N N N -8.278  -21.290 -18.196 -3.529 2.453  -0.837 C10 A1INR 9  
A1INR C12 C10 C 0 1 N N N N N N -10.742 -21.841 -17.849 -4.565 2.637  1.461  C12 A1INR 10 
A1INR C13 C11 C 0 1 Y N N N N N -10.383 -18.760 -18.477 -4.795 -0.157 0.136  C13 A1INR 11 
A1INR N1  N1  N 0 1 Y N N N N N -10.063 -19.553 -17.431 -5.395 1.018  -0.166 N1  A1INR 12 
A1INR N2  N2  N 0 1 Y N N N N N -10.750 -17.690 -16.599 -6.797 -0.505 -0.583 N2  A1INR 13 
A1INR C3  C12 C 0 1 Y N N N N N -5.664  -16.444 -18.901 2.591  2.298  0.914  C3  A1INR 14 
A1INR N3  N3  N 0 1 Y N N N N N -10.274 -18.876 -16.286 -6.581 0.763  -0.599 N3  A1INR 15 
A1INR C1  C13 C 0 1 N N N N N N -5.014  -14.233 -17.155 3.979  4.441  1.800  C1  A1INR 16 
A1INR O1  O1  O 0 1 N N N N N N -5.504  -15.477 -16.660 2.694  4.656  1.213  O1  A1INR 17 
A1INR C2  C14 C 0 1 Y N N N N N -5.807  -16.493 -17.499 2.022  3.556  0.778  C2  A1INR 18 
A1INR O2  O2  O 0 1 N N N N N N -6.351  -17.716 -15.474 0.212  4.926  0.053  O2  A1INR 19 
A1INR O3  O3  O 0 1 N N N N N N -6.958  -19.838 -16.860 -1.134 2.694  -0.818 O3  A1INR 20 
A1INR C15 C15 C 0 1 N N N N N N -11.265 -16.323 -18.628 -5.521 -2.606 0.078  C15 A1INR 21 
A1INR C16 C16 C 0 1 N N N N N N -10.604 -14.971 -18.345 -4.252 -3.063 -0.645 C16 A1INR 22 
A1INR C17 C17 C 0 1 N N N N N N -9.192  -14.785 -18.824 -3.095 -3.186 0.353  C17 A1INR 23 
A1INR O4  O4  O 0 1 N N N N N N -8.935  -15.391 -20.119 -1.841 -3.083 -0.374 O4  A1INR 24 
A1INR C18 C18 C 0 1 N N N N N N -9.229  -14.691 -21.206 -0.703 -3.393 0.271  C18 A1INR 25 
A1INR O5  O5  O 0 1 N N N N N N -9.882  -13.699 -21.250 -0.739 -3.743 1.428  O5  A1INR 26 
A1INR C19 C19 C 0 1 N N S N N N -8.657  -15.370 -22.431 0.610  -3.299 -0.461 C19 A1INR 27 
A1INR C20 C20 C 0 1 N N N N N N -9.798  -15.683 -23.413 1.234  -4.677 -0.636 C20 A1INR 28 
A1INR C21 C21 C 0 1 N N N N N N -10.675 -16.775 -22.917 1.755  -5.226 0.689  C21 A1INR 29 
A1INR C22 C22 C 0 1 N N N N N N -9.785  -18.019 -22.761 2.803  -4.265 1.260  C22 A1INR 30 
A1INR C23 C23 C 0 1 N N N N N N -8.632  -17.792 -21.792 2.143  -2.905 1.507  C23 A1INR 31 
A1INR N4  N4  N 0 1 N N N N N N -7.888  -16.561 -22.035 1.527  -2.425 0.276  N4  A1INR 32 
A1INR C24 C24 C 0 1 N N N N N N -6.563  -16.424 -21.765 1.798  -1.199 -0.217 C24 A1INR 33 
A1INR O6  O6  O 0 1 N N N N N N -6.022  -15.334 -21.852 1.437  -0.919 -1.347 O6  A1INR 34 
A1INR C25 C25 C 0 1 N N S N N N -5.762  -17.561 -21.169 2.560  -0.182 0.587  C25 A1INR 35 
A1INR C26 C26 C 0 1 N N N N N N -4.254  -17.457 -21.529 3.996  -0.107 0.057  C26 A1INR 36 
A1INR C27 C27 C 0 1 N N N N N N -4.040  -17.689 -23.034 3.974  0.295  -1.419 C27 A1INR 37 
A1INR C28 C28 C 0 1 N N N N N N -2.578  -17.642 -23.374 5.408  0.370  -1.948 C28 A1INR 38 
A1INR C29 C29 C 0 1 N N N N N N -1.747  -18.638 -22.602 6.077  -0.998 -1.802 C29 A1INR 39 
A1INR C30 C30 C 0 1 N N N N N N -1.953  -18.504 -21.100 6.099  -1.400 -0.326 C30 A1INR 40 
A1INR C31 C31 C 0 1 N N N N N N -3.434  -18.476 -20.738 4.665  -1.475 0.203  C31 A1INR 41 
A1INR H5  H1  H 0 1 N N N N N N -6.684  -19.591 -19.591 0.104  0.436  -0.404 H5  A1INR 42 
A1INR H13 H2  H 0 1 N N N N N N -9.381  -21.198 -16.340 -5.531 3.086  -0.402 H13 A1INR 43 
A1INR H7  H3  H 0 1 N N N N N N -7.451  -17.351 -13.763 0.064  5.081  -2.002 H7  A1INR 44 
A1INR H8  H4  H 0 1 N N N N N N -7.648  -16.155 -15.089 0.052  6.624  -1.114 H8  A1INR 45 
A1INR H6  H5  H 0 1 N N N N N N -8.401  -17.781 -15.226 1.570  5.711  -1.292 H6  A1INR 46 
A1INR H10 H6  H 0 1 N N N N N N -6.901  -21.915 -16.652 -2.338 3.562  0.590  H10 A1INR 47 
A1INR H9  H7  H 0 1 N N N N N N -6.118  -21.266 -18.132 -2.170 1.782  0.704  H9  A1INR 48 
A1INR H11 H8  H 0 1 N N N N N N -8.235  -20.621 -19.068 -3.415 1.547  -1.443 H11 A1INR 49 
A1INR H12 H9  H 0 1 N N N N N N -8.360  -22.332 -18.538 -3.606 3.305  -1.523 H12 A1INR 50 
A1INR H16 H10 H 0 1 N N N N N N -11.649 -21.590 -17.279 -4.167 3.645  1.577  H16 A1INR 51 
A1INR H14 H11 H 0 1 N N N N N N -10.927 -21.681 -18.921 -5.504 2.552  2.007  H14 A1INR 52 
A1INR H15 H12 H 0 1 N N N N N N -10.480 -22.895 -17.675 -3.849 1.916  1.856  H15 A1INR 53 
A1INR H17 H13 H 0 1 N N N N N N -10.360 -19.029 -19.523 -3.790 -0.298 0.506  H17 A1INR 54 
A1INR H4  H14 H 0 1 N N N N N N -5.360  -15.530 -19.390 3.559  2.207  1.383  H4  A1INR 55 
A1INR H2  H15 H 0 1 N N N N N N -4.832  -13.549 -16.313 4.405  5.398  2.103  H2  A1INR 56 
A1INR H3  H16 H 0 1 N N N N N N -4.074  -14.401 -17.701 3.877  3.796  2.672  H3  A1INR 57 
A1INR H1  H17 H 0 1 N N N N N N -5.758  -13.790 -17.833 4.636  3.966  1.071  H1  A1INR 58 
A1INR H19 H18 H 0 1 N N N N N N -12.325 -16.227 -18.350 -5.431 -2.821 1.142  H19 A1INR 59 
A1INR H18 H19 H 0 1 N N N N N N -11.185 -16.500 -19.711 -6.381 -3.139 -0.328 H18 A1INR 60 
A1INR H21 H20 H 0 1 N N N N N N -10.606 -14.823 -17.255 -4.431 -4.032 -1.111 H21 A1INR 61 
A1INR H20 H21 H 0 1 N N N N N N -11.220 -14.195 -18.822 -3.991 -2.336 -1.413 H20 A1INR 62 
A1INR H23 H22 H 0 1 N N N N N N -8.512  -15.237 -18.087 -3.159 -2.385 1.089  H23 A1INR 63 
A1INR H22 H23 H 0 1 N N N N N N -8.989  -13.706 -18.898 -3.148 -4.151 0.857  H22 A1INR 64 
A1INR H24 H24 H 0 1 N N N N N N -7.975  -14.662 -22.925 0.430  -2.868 -1.451 H24 A1INR 65 
A1INR H26 H25 H 0 1 N N N N N N -9.364  -15.986 -24.377 0.483  -5.360 -1.035 H26 A1INR 66 
A1INR H25 H26 H 0 1 N N N N N N -10.405 -14.776 -23.553 2.061  -4.607 -1.344 H25 A1INR 67 
A1INR H27 H27 H 0 1 N N N N N N -11.113 -16.498 -21.947 0.932  -5.333 1.394  H27 A1INR 68 
A1INR H28 H28 H 0 1 N N N N N N -11.480 -16.973 -23.640 2.213  -6.203 0.521  H28 A1INR 69 
A1INR H29 H29 H 0 1 N N N N N N -10.402 -18.850 -22.387 3.189  -4.659 2.200  H29 A1INR 70 
A1INR H30 H30 H 0 1 N N N N N N -9.372  -18.283 -23.746 3.620  -4.149 0.548  H30 A1INR 71 
A1INR H31 H31 H 0 1 N N N N N N -9.040  -17.754 -20.771 1.378  -3.012 2.276  H31 A1INR 72 
A1INR H32 H32 H 0 1 N N N N N N -7.936  -18.640 -21.877 2.901  -2.204 1.848  H32 A1INR 73 
A1INR H33 H33 H 0 1 N N N N N N -6.144  -18.509 -21.576 2.577  -0.472 1.636  H33 A1INR 74 
A1INR H34 H34 H 0 1 N N N N N N -3.904  -16.446 -21.275 4.555  0.634  0.627  H34 A1INR 75 
A1INR H36 H35 H 0 1 N N N N N N -4.568  -16.906 -23.599 3.415  -0.447 -1.990 H36 A1INR 76 
A1INR H35 H36 H 0 1 N N N N N N -4.443  -18.675 -23.309 3.497  1.269  -1.523 H35 A1INR 77 
A1INR H37 H37 H 0 1 N N N N N N -2.464  -17.851 -24.448 5.392  0.656  -3.000 H37 A1INR 78 
A1INR H38 H38 H 0 1 N N N N N N -2.202  -16.632 -23.155 5.967  1.111  -1.378 H38 A1INR 79 
A1INR H39 H39 H 0 1 N N N N N N -2.032  -19.655 -22.911 5.518  -1.740 -2.372 H39 A1INR 80 
A1INR H40 H40 H 0 1 N N N N N N -0.685  -18.469 -22.832 7.099  -0.945 -2.179 H40 A1INR 81 
A1INR H41 H41 H 0 1 N N N N N N -1.478  -19.359 -20.597 6.576  -2.375 -0.222 H41 A1INR 82 
A1INR H42 H42 H 0 1 N N N N N N -1.484  -17.570 -20.757 6.659  -0.659 0.245  H42 A1INR 83 
A1INR H44 H43 H 0 1 N N N N N N -3.523  -18.235 -19.668 4.681  -1.762 1.255  H44 A1INR 84 
A1INR H43 H44 H 0 1 N N N N N N -3.854  -19.476 -20.925 4.106  -2.217 -0.367 H43 A1INR 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 
A1INR C20 C21 SING N N 1  
A1INR C20 C19 SING N N 2  
A1INR C28 C27 SING N N 3  
A1INR C28 C29 SING N N 4  
A1INR C27 C26 SING N N 5  
A1INR C21 C22 SING N N 6  
A1INR C22 C23 SING N N 7  
A1INR C29 C30 SING N N 8  
A1INR C19 N4  SING N N 9  
A1INR C19 C18 SING N N 10 
A1INR N4  C23 SING N N 11 
A1INR N4  C24 SING N N 12 
A1INR O6  C24 DOUB N N 13 
A1INR C24 C25 SING N N 14 
A1INR C26 C25 SING N N 15 
A1INR C26 C31 SING N N 16 
A1INR O5  C18 DOUB N N 17 
A1INR C18 O4  SING N N 18 
A1INR C25 C4  SING N N 19 
A1INR C30 C31 SING N N 20 
A1INR O4  C17 SING N N 21 
A1INR C4  C5  DOUB Y N 22 
A1INR C4  C3  SING Y N 23 
A1INR C5  C6  SING Y N 24 
A1INR C3  C2  DOUB Y N 25 
A1INR C17 C16 SING N N 26 
A1INR C15 C16 SING N N 27 
A1INR C15 C14 SING N N 28 
A1INR C13 C14 DOUB Y N 29 
A1INR C13 N1  SING Y N 30 
A1INR C10 C9  SING N N 31 
A1INR C10 C11 SING N N 32 
A1INR C14 N2  SING Y N 33 
A1INR C12 C11 SING N N 34 
A1INR C6  O3  SING N N 35 
A1INR C6  C7  DOUB Y N 36 
A1INR C2  C7  SING Y N 37 
A1INR C2  O1  SING N N 38 
A1INR C9  O3  SING N N 39 
A1INR N1  C11 SING N N 40 
A1INR N1  N3  SING Y N 41 
A1INR C1  O1  SING N N 42 
A1INR C7  O2  SING N N 43 
A1INR N2  N3  DOUB Y N 44 
A1INR O2  C8  SING N N 45 
A1INR C5  H5  SING N N 46 
A1INR C11 H13 SING N N 47 
A1INR C8  H7  SING N N 48 
A1INR C8  H8  SING N N 49 
A1INR C8  H6  SING N N 50 
A1INR C9  H10 SING N N 51 
A1INR C9  H9  SING N N 52 
A1INR C10 H11 SING N N 53 
A1INR C10 H12 SING N N 54 
A1INR C12 H16 SING N N 55 
A1INR C12 H14 SING N N 56 
A1INR C12 H15 SING N N 57 
A1INR C13 H17 SING N N 58 
A1INR C3  H4  SING N N 59 
A1INR C1  H2  SING N N 60 
A1INR C1  H3  SING N N 61 
A1INR C1  H1  SING N N 62 
A1INR C15 H19 SING N N 63 
A1INR C15 H18 SING N N 64 
A1INR C16 H21 SING N N 65 
A1INR C16 H20 SING N N 66 
A1INR C17 H23 SING N N 67 
A1INR C17 H22 SING N N 68 
A1INR C19 H24 SING N N 69 
A1INR C20 H26 SING N N 70 
A1INR C20 H25 SING N N 71 
A1INR C21 H27 SING N N 72 
A1INR C21 H28 SING N N 73 
A1INR C22 H29 SING N N 74 
A1INR C22 H30 SING N N 75 
A1INR C23 H31 SING N N 76 
A1INR C23 H32 SING N N 77 
A1INR C25 H33 SING N N 78 
A1INR C26 H34 SING N N 79 
A1INR C27 H36 SING N N 80 
A1INR C27 H35 SING N N 81 
A1INR C28 H37 SING N N 82 
A1INR C28 H38 SING N N 83 
A1INR C29 H39 SING N N 84 
A1INR C29 H40 SING N N 85 
A1INR C30 H41 SING N N 86 
A1INR C30 H42 SING N N 87 
A1INR C31 H44 SING N N 88 
A1INR 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 
A1INR InChI            InChI                1.06  "InChI=1S/C31H44N4O6/c1-21-14-17-40-27-19-23(18-26(38-2)29(27)39-3)28(22-10-5-4-6-11-22)30(36)34-15-8-7-13-25(34)31(37)41-16-9-12-24-20-35(21)33-32-24/h18-22,25,28H,4-17H2,1-3H3/t21-,25-,28-/m0/s1" 
A1INR InChIKey         InChI                1.06  DYXFIIHVUAPFDY-QLADTWODSA-N                                                                                                                                                                           
A1INR SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OCC[C@H](C)n3cc(CCCOC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                        
A1INR SMILES           CACTVS               3.385 "COc1cc2cc(OCC[CH](C)n3cc(CCCOC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                            
A1INR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OCCCc4cn1nn4)C5CCCCC5"                                                                                                                        
A1INR SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OCCCc4cn1nn4)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 
A1INR "Create component" 2024-09-11 PDBE 
A1INR "Initial release"  2025-01-15 RCSB 
# 
