data_A1INX
# 
_chem_comp.id                                    A1INX 
_chem_comp.name                                  "3-cyclohexyl-17-hydroxy-16,17-dimethoxy-12-methyl-15,18-dioxa-5-aza-1lambda5,17lambda5-diphosphapentacyclo[17.3.1.01,10.05,10.011,19]tricosa-10,19(23)-diene-4,11-quinone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H46 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                        582.731 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INX 
_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        9GPX 
_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 
A1INX C4  C1  C 0 1 Y N N N N N 5.964  17.737 -19.867 2.243  1.103  0.398  C4  A1INX 1  
A1INX C14 C2  C 0 1 Y N N N N N 10.613 18.677 -18.330 -5.649 -0.291 0.196  C14 A1INX 2  
A1INX C5  C3  C 0 1 Y N N N N N 6.444  18.910 -19.279 0.979  1.500  0.006  C5  A1INX 3  
A1INX C6  C4  C 0 1 Y N N N N N 6.652  18.971 -17.918 0.693  2.846  -0.160 C6  A1INX 4  
A1INX C11 C5  C 0 1 N N R N N N 9.626  22.112 -17.915 -4.130 2.943  -0.150 C11 A1INX 5  
A1INX C7  C6  C 0 1 Y N N N N N 6.320  17.886 -17.107 1.679  3.798  0.072  C7  A1INX 6  
A1INX C8  C7  C 0 1 N N N N N N 7.839  17.874 -15.314 0.914  5.823  1.058  C8  A1INX 7  
A1INX C9  C8  C 0 1 N N N N N N 7.091  21.387 -17.780 -1.665 2.588  0.061  C9  A1INX 8  
A1INX C10 C9  C 0 1 N N N N N N 8.219  22.240 -17.246 -2.849 2.590  -0.908 C10 A1INX 9  
A1INX C12 C10 C 0 1 N N N N N N 10.619 23.064 -17.209 -4.881 4.043  -0.903 C12 A1INX 10 
A1INX C13 C11 C 0 1 Y N N N N N 10.149 19.836 -18.895 -4.545 0.492  0.188  C13 A1INX 11 
A1INX N1  N1  N 0 1 Y N N N N N 10.131 20.729 -17.914 -4.979 1.752  -0.047 N1  A1INX 12 
A1INX N2  N2  N 0 1 Y N N N N N 10.840 18.898 -17.020 -6.690 0.519  -0.029 N2  A1INX 13 
A1INX C3  C12 C 0 1 Y N N N N N 5.627  16.645 -19.077 3.228  2.047  0.626  C3  A1INX 14 
A1INX N3  N3  N 0 1 Y N N N N N 10.545 20.146 -16.768 -6.259 1.724  -0.167 N3  A1INX 15 
A1INX C1  C13 C 0 1 N N N N N N 5.258  14.455 -17.339 5.201  3.836  1.090  C1  A1INX 16 
A1INX O1  O1  O 0 1 N N N N N N 5.567  15.706 -16.809 3.919  4.322  0.690  O1  A1INX 17 
A1INX C2  C14 C 0 1 Y N N N N N 5.863  16.706 -17.690 2.950  3.395  0.465  C2  A1INX 18 
A1INX O2  O2  O 0 1 N N N N N N 6.481  17.997 -15.725 1.402  5.121  -0.087 O2  A1INX 19 
A1INX O3  O3  O 0 1 N N N N N N 7.193  20.050 -17.247 -0.549 3.239  -0.547 O3  A1INX 20 
A1INX C15 C15 C 0 1 N N N N N N 10.860 17.339 -18.913 -5.697 -1.781 0.421  C15 A1INX 21 
A1INX C16 C16 C 0 1 N N S N N N 9.933  16.275 -18.327 -4.526 -2.446 -0.305 C16 A1INX 22 
A1INX C17 C17 C 0 1 N N N N N N 10.551 15.707 -17.022 -4.957 -3.823 -0.812 C17 A1INX 23 
A1INX C18 C18 C 0 1 N N N N N N 9.739  15.185 -19.370 -3.349 -2.603 0.661  C18 A1INX 24 
A1INX O4  O4  O 0 1 N N N N N N 9.074  15.696 -20.536 -2.105 -2.493 -0.079 O4  A1INX 25 
A1INX C19 C19 C 0 1 N N N N N N 9.221  14.994 -21.653 -1.074 -3.266 0.299  C19 A1INX 26 
A1INX O5  O5  O 0 1 N N N N N N 9.817  13.973 -21.716 -1.183 -4.002 1.251  O5  A1INX 27 
A1INX C20 C20 C 0 1 N N S N N N 8.572  15.669 -22.853 0.229  -3.220 -0.459 C20 A1INX 28 
A1INX C21 C21 C 0 1 N N N N N N 9.658  16.053 -23.833 0.772  -4.636 -0.639 C21 A1INX 29 
A1INX C22 C22 C 0 1 N N N N N N 10.524 17.153 -23.372 1.205  -5.205 0.713  C22 A1INX 30 
A1INX C23 C23 C 0 1 N N N N N N 9.675  18.395 -23.063 2.322  -4.335 1.294  C23 A1INX 31 
A1INX C24 C24 C 0 1 N N N N N N 8.531  18.037 -22.120 1.790  -2.918 1.520  C24 A1INX 32 
A1INX N4  N4  N 0 1 N N N N N N 7.789  16.840 -22.431 1.201  -2.410 0.279  N4  A1INX 33 
A1INX C25 C25 C 0 1 N N N N N N 6.533  16.598 -21.977 1.549  -1.191 -0.182 C25 A1INX 34 
A1INX O6  O6  O 0 1 N N N N N N 6.061  15.455 -21.939 1.053  -0.763 -1.202 O6  A1INX 35 
A1INX C26 C26 C 0 1 N N S N N N 5.728  17.716 -21.378 2.555  -0.361 0.573  C26 A1INX 36 
A1INX C27 C27 C 0 1 N N N N N N 4.219  17.640 -21.658 3.958  -0.650 0.036  C27 A1INX 37 
A1INX C28 C28 C 0 1 N N N N N N 3.904  17.703 -23.152 4.009  -0.325 -1.458 C28 A1INX 38 
A1INX C29 C29 C 0 1 N N N N N N 2.440  17.717 -23.491 5.413  -0.613 -1.995 C29 A1INX 39 
A1INX C30 C30 C 0 1 N N N N N N 1.609  18.721 -22.730 5.746  -2.092 -1.783 C30 A1INX 40 
A1INX C31 C31 C 0 1 N N N N N N 1.972  18.636 -21.271 5.694  -2.417 -0.289 C31 A1INX 41 
A1INX C32 C32 C 0 1 N N N N N N 3.448  18.754 -20.991 4.291  -2.128 0.248  C32 A1INX 42 
A1INX H5  H1  H 0 1 N N N N N N 6.653  19.773 -19.894 0.213  0.760  -0.172 H5  A1INX 43 
A1INX H13 H2  H 0 1 N N N N N N 9.527  22.448 -18.958 -3.875 3.295  0.850  H13 A1INX 44 
A1INX H7  H3  H 0 1 N N N N N N 7.902  17.970 -14.220 1.653  5.773  1.858  H7  A1INX 45 
A1INX H8  H4  H 0 1 N N N N N N 8.227  16.891 -15.619 0.734  6.865  0.796  H8  A1INX 46 
A1INX H6  H5  H 0 1 N N N N N N 8.438  18.667 -15.786 -0.017 5.367  1.395  H6  A1INX 47 
A1INX H9  H6  H 0 1 N N N N N N 7.151  21.348 -18.878 -1.941 3.117  0.973  H9  A1INX 48 
A1INX H10 H7  H 0 1 N N N N N N 6.128  21.827 -17.481 -1.397 1.560  0.305  H10 A1INX 49 
A1INX H12 H8  H 0 1 N N N N N N 8.341  21.990 -16.182 -2.953 1.602  -1.356 H12 A1INX 50 
A1INX H11 H9  H 0 1 N N N N N N 7.907  23.290 -17.343 -2.675 3.327  -1.692 H11 A1INX 51 
A1INX H15 H10 H 0 1 N N N N N N 10.219 24.089 -17.223 -5.795 4.293  -0.363 H15 A1INX 52 
A1INX H16 H11 H 0 1 N N N N N N 10.760 22.740 -16.167 -4.250 4.928  -0.979 H16 A1INX 53 
A1INX H14 H12 H 0 1 N N N N N N 11.585 23.041 -17.734 -5.135 3.690  -1.903 H14 A1INX 54 
A1INX H17 H13 H 0 1 N N N N N N 9.859  19.990 -19.924 -3.524 0.175  0.338  H17 A1INX 55 
A1INX H4  H14 H 0 1 N N N N N N 5.190  15.762 -19.520 4.216  1.733  0.930  H4  A1INX 56 
A1INX H2  H15 H 0 1 N N N N N N 5.043  13.752 -16.520 5.879  4.677  1.237  H2  A1INX 57 
A1INX H3  H16 H 0 1 N N N N N N 4.376  14.541 -17.990 5.104  3.281  2.024  H3  A1INX 58 
A1INX H1  H17 H 0 1 N N N N N N 6.112  14.084 -17.925 5.598  3.179  0.317  H1  A1INX 59 
A1INX H18 H18 H 0 1 N N N N N N 10.698 17.391 -20.000 -5.629 -1.990 1.488  H18 A1INX 60 
A1INX H19 H19 H 0 1 N N N N N N 11.902 17.051 -18.711 -6.636 -2.176 0.033  H19 A1INX 61 
A1INX H20 H20 H 0 1 N N N N N N 8.960  16.731 -18.092 -4.223 -1.826 -1.149 H20 A1INX 62 
A1INX H23 H21 H 0 1 N N N N N N 10.677 16.520 -16.292 -5.794 -3.711 -1.501 H23 A1INX 63 
A1INX H21 H22 H 0 1 N N N N N N 9.883  14.939 -16.604 -4.122 -4.297 -1.329 H21 A1INX 64 
A1INX H22 H23 H 0 1 N N N N N N 11.531 15.259 -17.245 -5.260 -4.443 0.032  H22 A1INX 65 
A1INX H25 H24 H 0 1 N N N N N N 9.132  14.377 -18.936 -3.392 -1.821 1.418  H25 A1INX 66 
A1INX H24 H25 H 0 1 N N N N N N 10.723 14.789 -19.662 -3.401 -3.580 1.143  H24 A1INX 67 
A1INX H26 H26 H 0 1 N N N N N N 7.902  14.944 -23.339 0.057  -2.773 -1.439 H26 A1INX 68 
A1INX H28 H27 H 0 1 N N N N N N 9.180  16.361 -24.775 -0.005 -5.270 -1.066 H28 A1INX 69 
A1INX H27 H28 H 0 1 N N N N N N 10.288 15.170 -24.014 1.629  -4.613 -1.313 H27 A1INX 70 
A1INX H29 H29 H 0 1 N N N N N N 11.057 16.840 -22.462 0.355  -5.208 1.395  H29 A1INX 71 
A1INX H30 H30 H 0 1 N N N N N N 11.253 17.397 -24.159 1.569  -6.223 0.579  H30 A1INX 72 
A1INX H31 H31 H 0 1 N N N N N N 10.309 19.159 -22.589 2.655  -4.754 2.243  H31 A1INX 73 
A1INX H32 H32 H 0 1 N N N N N N 9.260  18.793 -24.001 3.159  -4.302 0.596  H32 A1INX 74 
A1INX H33 H33 H 0 1 N N N N N N 8.955  17.915 -21.112 1.030  -2.936 2.301  H33 A1INX 75 
A1INX H34 H34 H 0 1 N N N N N N 7.823  18.878 -22.120 2.609  -2.267 1.825  H34 A1INX 76 
A1INX H35 H35 H 0 1 N N N N N N 6.099  18.666 -21.791 2.514  -0.616 1.632  H35 A1INX 77 
A1INX H36 H36 H 0 1 N N N N N N 3.848  16.680 -21.269 4.684  -0.034 0.567  H36 A1INX 78 
A1INX H38 H37 H 0 1 N N N N N N 4.358  16.824 -23.634 3.283  -0.940 -1.989 H38 A1INX 79 
A1INX H37 H38 H 0 1 N N N N N N 4.357  18.619 -23.558 3.772  0.729  -1.610 H37 A1INX 80 
A1INX H39 H39 H 0 1 N N N N N N 2.342  17.939 -24.564 5.449  -0.382 -3.060 H39 A1INX 81 
A1INX H40 H40 H 0 1 N N N N N N 2.034  16.715 -23.285 6.139  0.002  -1.464 H40 A1INX 82 
A1INX H41 H41 H 0 1 N N N N N N 1.816  19.734 -23.105 5.019  -2.707 -2.314 H41 A1INX 83 
A1INX H42 H42 H 0 1 N N N N N N 0.541  18.493 -22.860 6.745  -2.297 -2.165 H42 A1INX 84 
A1INX H43 H43 H 0 1 N N N N N N 1.455  19.448 -20.739 5.931  -3.470 -0.138 H43 A1INX 85 
A1INX H44 H44 H 0 1 N N N N N N 1.625  17.666 -20.886 6.420  -1.801 0.242  H44 A1INX 86 
A1INX H46 H45 H 0 1 N N N N N N 3.613  18.704 -19.905 4.255  -2.359 1.313  H46 A1INX 87 
A1INX H45 H46 H 0 1 N N N N N N 3.810  19.720 -21.373 3.565  -2.743 -0.283 H45 A1INX 88 
# 
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 
A1INX C21 C22 SING N N 1  
A1INX C21 C20 SING N N 2  
A1INX C29 C28 SING N N 3  
A1INX C29 C30 SING N N 4  
A1INX C22 C23 SING N N 5  
A1INX C28 C27 SING N N 6  
A1INX C23 C24 SING N N 7  
A1INX C20 N4  SING N N 8  
A1INX C20 C19 SING N N 9  
A1INX C30 C31 SING N N 10 
A1INX N4  C24 SING N N 11 
A1INX N4  C25 SING N N 12 
A1INX C25 O6  DOUB N N 13 
A1INX C25 C26 SING N N 14 
A1INX O5  C19 DOUB N N 15 
A1INX C27 C26 SING N N 16 
A1INX C27 C32 SING N N 17 
A1INX C19 O4  SING N N 18 
A1INX C26 C4  SING N N 19 
A1INX C31 C32 SING N N 20 
A1INX O4  C18 SING N N 21 
A1INX C4  C5  DOUB Y N 22 
A1INX C4  C3  SING Y N 23 
A1INX C18 C16 SING N N 24 
A1INX C5  C6  SING Y N 25 
A1INX C3  C2  DOUB Y N 26 
A1INX C15 C14 SING N N 27 
A1INX C15 C16 SING N N 28 
A1INX C13 C14 DOUB Y N 29 
A1INX C13 N1  SING Y N 30 
A1INX C14 N2  SING Y N 31 
A1INX C16 C17 SING N N 32 
A1INX C6  O3  SING N N 33 
A1INX C6  C7  DOUB Y N 34 
A1INX C11 N1  SING N N 35 
A1INX C11 C10 SING N N 36 
A1INX C11 C12 SING N N 37 
A1INX N1  N3  SING Y N 38 
A1INX C9  O3  SING N N 39 
A1INX C9  C10 SING N N 40 
A1INX C2  C7  SING Y N 41 
A1INX C2  O1  SING N N 42 
A1INX C1  O1  SING N N 43 
A1INX C7  O2  SING N N 44 
A1INX N2  N3  DOUB Y N 45 
A1INX O2  C8  SING N N 46 
A1INX C5  H5  SING N N 47 
A1INX C11 H13 SING N N 48 
A1INX C8  H7  SING N N 49 
A1INX C8  H8  SING N N 50 
A1INX C8  H6  SING N N 51 
A1INX C9  H9  SING N N 52 
A1INX C9  H10 SING N N 53 
A1INX C10 H12 SING N N 54 
A1INX C10 H11 SING N N 55 
A1INX C12 H15 SING N N 56 
A1INX C12 H16 SING N N 57 
A1INX C12 H14 SING N N 58 
A1INX C13 H17 SING N N 59 
A1INX C3  H4  SING N N 60 
A1INX C1  H2  SING N N 61 
A1INX C1  H3  SING N N 62 
A1INX C1  H1  SING N N 63 
A1INX C15 H18 SING N N 64 
A1INX C15 H19 SING N N 65 
A1INX C16 H20 SING N N 66 
A1INX C17 H23 SING N N 67 
A1INX C17 H21 SING N N 68 
A1INX C17 H22 SING N N 69 
A1INX C18 H25 SING N N 70 
A1INX C18 H24 SING N N 71 
A1INX C20 H26 SING N N 72 
A1INX C21 H28 SING N N 73 
A1INX C21 H27 SING N N 74 
A1INX C22 H29 SING N N 75 
A1INX C22 H30 SING N N 76 
A1INX C23 H31 SING N N 77 
A1INX C23 H32 SING N N 78 
A1INX C24 H33 SING N N 79 
A1INX C24 H34 SING N N 80 
A1INX C26 H35 SING N N 81 
A1INX C27 H36 SING N N 82 
A1INX C28 H38 SING N N 83 
A1INX C28 H37 SING N N 84 
A1INX C29 H39 SING N N 85 
A1INX C29 H40 SING N N 86 
A1INX C30 H41 SING N N 87 
A1INX C30 H42 SING N N 88 
A1INX C31 H43 SING N N 89 
A1INX C31 H44 SING N N 90 
A1INX C32 H46 SING N N 91 
A1INX C32 H45 SING N N 92 
# 
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 
A1INX InChI            InChI                1.06  "InChI=1S/C32H46N4O6/c1-21-16-25-19-36(34-33-25)22(2)13-15-41-28-18-24(17-27(39-3)30(28)40-4)29(23-10-6-5-7-11-23)31(37)35-14-9-8-12-26(35)32(38)42-20-21/h17-19,21-23,26,29H,5-16,20H2,1-4H3/t21-,22+,26-,29-/m0/s1" 
A1INX InChIKey         InChI                1.06  KYEGZUVYNFTHPD-LEEWXGEHSA-N                                                                                                                                                                                           
A1INX SMILES_CANONICAL CACTVS               3.385 "COc1cc2cc(OCC[C@@H](C)n3cc(C[C@H](C)COC(=O)[C@@H]4CCCCN4C(=O)[C@H]2C5CCCCC5)nn3)c1OC"                                                                                                                                
A1INX SMILES           CACTVS               3.385 "COc1cc2cc(OCC[CH](C)n3cc(C[CH](C)COC(=O)[CH]4CCCCN4C(=O)[CH]2C5CCCCC5)nn3)c1OC"                                                                                                                                      
A1INX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCOc2cc(cc(c2OC)OC)[C@@H](C(=O)N3CCCC[C@H]3C(=O)OC[C@H](Cc4cn1nn4)C)C5CCCCC5"                                                                                                                                
A1INX SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCOc2cc(cc(c2OC)OC)C(C(=O)N3CCCCC3C(=O)OCC(Cc4cn1nn4)C)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 
A1INX "Create component" 2024-09-11 PDBE 
A1INX "Initial release"  2025-01-15 RCSB 
# 
