data_A1BBG
# 
_chem_comp.id                                    A1BBG 
_chem_comp.name                                  "(2R)-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate]" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C45 H85 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         dioleylphosphatidylinositol-4,5-bisphosphate 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-29 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        1023.066 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BBG 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BBG C02  C1  C 0 1 N N R N N N ? ? ? 2.310   -1.124 4.933  C02  A1BBG 1   
A1BBG C03  C2  C 0 1 N N N N N N ? ? ? 1.594   0.227  4.989  C03  A1BBG 2   
A1BBG C09  C3  C 0 1 N N R N N N ? ? ? -1.949  2.424  1.750  C09  A1BBG 3   
A1BBG C11  C4  C 0 1 N N R N N N ? ? ? -2.350  3.883  -0.238 C11  A1BBG 4   
A1BBG C12  C5  C 0 1 N N R N N N ? ? ? -3.786  3.363  -0.330 C12  A1BBG 5   
A1BBG C13  C6  C 0 1 N N S N N N ? ? ? -4.284  2.992  1.069  C13  A1BBG 6   
A1BBG C14  C7  C 0 1 N N R N N N ? ? ? -3.385  1.904  1.658  C14  A1BBG 7   
A1BBG C01  C8  C 0 1 N N N N N N ? ? ? 1.275   -2.250 4.935  C01  A1BBG 8   
A1BBG C10  C9  C 0 1 N N S N N N ? ? ? -1.451  2.795  0.352  C10  A1BBG 9   
A1BBG C29  C10 C 0 1 N N N N N N ? ? ? 4.373   -0.762 3.796  C29  A1BBG 10  
A1BBG C31  C11 C 0 1 N N N N N N ? ? ? 5.259   -0.810 2.578  C31  A1BBG 11  
A1BBG C32  C12 C 0 1 N N N N N N ? ? ? 6.641   -0.256 2.931  C32  A1BBG 12  
A1BBG C33  C13 C 0 1 N N N N N N ? ? ? 7.541   -0.304 1.695  C33  A1BBG 13  
A1BBG C34  C14 C 0 1 N N N N N N ? ? ? 8.923   0.250  2.048  C34  A1BBG 14  
A1BBG C35  C15 C 0 1 N N N N N N ? ? ? 9.823   0.201  0.812  C35  A1BBG 15  
A1BBG C36  C16 C 0 1 N N N N N N ? ? ? 11.205  0.755  1.165  C36  A1BBG 16  
A1BBG C37  C17 C 0 1 N N N N N N ? ? ? 12.105  0.706  -0.071 C37  A1BBG 17  
A1BBG C38  C18 C 0 1 N N N N N N ? ? ? 13.466  1.252  0.277  C38  A1BBG 18  
A1BBG C39  C19 C 0 1 N N N N N N ? ? ? 14.541  0.552  0.009  C39  A1BBG 19  
A1BBG C40  C20 C 0 1 N N N N N N ? ? ? 14.432  -0.716 -0.797 C40  A1BBG 20  
A1BBG C41  C21 C 0 1 N N N N N N ? ? ? 15.393  -0.649 -1.986 C41  A1BBG 21  
A1BBG C42  C22 C 0 1 N N N N N N ? ? ? 15.282  -1.937 -2.805 C42  A1BBG 22  
A1BBG C43  C23 C 0 1 N N N N N N ? ? ? 16.243  -1.869 -3.994 C43  A1BBG 23  
A1BBG C44  C24 C 0 1 N N N N N N ? ? ? 16.132  -3.157 -4.812 C44  A1BBG 24  
A1BBG C45  C25 C 0 1 N N N N N N ? ? ? 17.093  -3.090 -6.001 C45  A1BBG 25  
A1BBG C46  C26 C 0 1 N N N N N N ? ? ? 16.982  -4.378 -6.820 C46  A1BBG 26  
A1BBG C47  C27 C 0 1 N N N N N N ? ? ? 17.943  -4.310 -8.009 C47  A1BBG 27  
A1BBG C49  C28 C 0 1 N N N N N N ? ? ? -0.642  -2.955 3.707  C49  A1BBG 28  
A1BBG C51  C29 C 0 1 N N N N N N ? ? ? -1.653  -2.810 2.599  C51  A1BBG 29  
A1BBG C52  C30 C 0 1 N N N N N N ? ? ? -2.652  -3.967 2.664  C52  A1BBG 30  
A1BBG C53  C31 C 0 1 N N N N N N ? ? ? -3.678  -3.820 1.539  C53  A1BBG 31  
A1BBG C54  C32 C 0 1 N N N N N N ? ? ? -4.676  -4.977 1.605  C54  A1BBG 32  
A1BBG C55  C33 C 0 1 N N N N N N ? ? ? -5.703  -4.830 0.479  C55  A1BBG 33  
A1BBG C56  C34 C 0 1 N N N N N N ? ? ? -6.701  -5.988 0.545  C56  A1BBG 34  
A1BBG C57  C35 C 0 1 N N N N N N ? ? ? -7.727  -5.840 -0.580 C57  A1BBG 35  
A1BBG C58  C36 C 0 1 N N N N N N ? ? ? -8.710  -6.981 -0.516 C58  A1BBG 36  
A1BBG C59  C37 C 0 1 N N N N N N ? ? ? -9.997  -6.736 -0.495 C59  A1BBG 37  
A1BBG C60  C38 C 0 1 N N N N N N ? ? ? -10.500 -5.331 -0.705 C60  A1BBG 38  
A1BBG C61  C39 C 0 1 N N N N N N ? ? ? -11.530 -5.323 -1.837 C61  A1BBG 39  
A1BBG C62  C40 C 0 1 N N N N N N ? ? ? -12.041 -3.896 -2.051 C62  A1BBG 40  
A1BBG C63  C41 C 0 1 N N N N N N ? ? ? -13.071 -3.888 -3.182 C63  A1BBG 41  
A1BBG C64  C42 C 0 1 N N N N N N ? ? ? -13.582 -2.462 -3.396 C64  A1BBG 42  
A1BBG C65  C43 C 0 1 N N N N N N ? ? ? -14.612 -2.453 -4.527 C65  A1BBG 43  
A1BBG C66  C44 C 0 1 N N N N N N ? ? ? -15.123 -1.027 -4.741 C66  A1BBG 44  
A1BBG C67  C45 C 0 1 N N N N N N ? ? ? -16.153 -1.018 -5.872 C67  A1BBG 45  
A1BBG O04  O1  O 0 1 N N N N N N ? ? ? 0.656   0.314  3.914  O04  A1BBG 46  
A1BBG O06  O2  O 0 1 N N N N N N ? ? ? -1.299  1.771  4.898  O06  A1BBG 47  
A1BBG O07  O3  O 0 1 N N N N N N ? ? ? 0.571   2.811  3.559  O07  A1BBG 48  
A1BBG O08  O4  O 0 1 N N N N N N ? ? ? -1.109  1.408  2.301  O08  A1BBG 49  
A1BBG O15  O5  O 0 1 N N N N N N ? ? ? -3.420  0.749  0.818  O15  A1BBG 50  
A1BBG O16  O6  O 0 1 N N N N N N ? ? ? -5.626  2.507  0.983  O16  A1BBG 51  
A1BBG O17  O7  O 0 1 N N N N N N ? ? ? -4.626  4.379  -0.881 O17  A1BBG 52  
A1BBG O19  O8  O 0 1 N N N N N N ? ? ? -6.566  3.035  -2.039 O19  A1BBG 53  
A1BBG O20  O9  O 0 1 N N N N N N ? ? ? -6.186  5.568  -2.632 O20  A1BBG 54  
A1BBG O21  O10 O 0 1 N N N N N N ? ? ? -4.536  3.792  -3.333 O21  A1BBG 55  
A1BBG O22  O11 O 0 1 N N N N N N ? ? ? -1.885  4.230  -1.544 O22  A1BBG 56  
A1BBG O24  O12 O 0 1 N N N N N N ? ? ? -0.829  5.713  -3.441 O24  A1BBG 57  
A1BBG O25  O13 O 0 1 N N N N N N ? ? ? -2.661  6.723  -1.849 O25  A1BBG 58  
A1BBG O26  O14 O 0 1 N N N N N N ? ? ? -0.350  6.160  -1.003 O26  A1BBG 59  
A1BBG O27  O15 O 0 1 N N N N N N ? ? ? -0.109  3.281  0.438  O27  A1BBG 60  
A1BBG O28  O16 O 0 1 N N N N N N ? ? ? 3.106   -1.200 3.721  O28  A1BBG 61  
A1BBG O30  O17 O 0 1 N N N N N N ? ? ? 4.802   -0.329 4.839  O30  A1BBG 62  
A1BBG O48  O18 O 0 1 N N N N N N ? ? ? 0.336   -2.047 3.845  O48  A1BBG 63  
A1BBG O50  O19 O 0 1 N N N N N N ? ? ? -0.713  -3.888 4.470  O50  A1BBG 64  
A1BBG P05  P1  P 0 1 N N N N N N ? ? ? -0.276  1.603  3.665  P05  A1BBG 65  
A1BBG P18  P2  P 0 1 N N N N N N ? ? ? -5.458  4.185  -2.245 P18  A1BBG 66  
A1BBG P23  P3  P 0 1 N N N N N N ? ? ? -1.408  5.716  -1.939 P23  A1BBG 67  
A1BBG H021 H1  H 0 0 N N N N N N ? ? ? 2.960   -1.226 5.802  H021 A1BBG 68  
A1BBG H032 H2  H 0 0 N N N N N N ? ? ? 1.068   0.321  5.938  H032 A1BBG 69  
A1BBG H031 H3  H 0 0 N N N N N N ? ? ? 2.325   1.030  4.898  H031 A1BBG 70  
A1BBG H091 H4  H 0 0 N N N N N N ? ? ? -1.922  3.305  2.391  H091 A1BBG 71  
A1BBG H111 H5  H 0 0 N N N N N N ? ? ? -2.323  4.764  0.403  H111 A1BBG 72  
A1BBG H121 H6  H 0 0 N N N N N N ? ? ? -3.813  2.482  -0.971 H121 A1BBG 73  
A1BBG H131 H7  H 0 0 N N N N N N ? ? ? -4.257  3.873  1.710  H131 A1BBG 74  
A1BBG H141 H8  H 0 0 N N N N N N ? ? ? -3.740  1.640  2.654  H141 A1BBG 75  
A1BBG H012 H9  H 0 0 N N N N N N ? ? ? 1.779   -3.208 4.806  H012 A1BBG 76  
A1BBG H011 H10 H 0 0 N N N N N N ? ? ? 0.737   -2.248 5.883  H011 A1BBG 77  
A1BBG H101 H11 H 0 0 N N N N N N ? ? ? -1.478  1.914  -0.289 H101 A1BBG 78  
A1BBG H311 H12 H 0 0 N N N N N N ? ? ? 5.357   -1.841 2.240  H311 A1BBG 79  
A1BBG H312 H13 H 0 0 N N N N N N ? ? ? 4.819   -0.207 1.784  H312 A1BBG 80  
A1BBG H322 H14 H 0 0 N N N N N N ? ? ? 6.543   0.776  3.269  H322 A1BBG 81  
A1BBG H321 H15 H 0 0 N N N N N N ? ? ? 7.082   -0.858 3.726  H321 A1BBG 82  
A1BBG H332 H16 H 0 0 N N N N N N ? ? ? 7.639   -1.336 1.357  H332 A1BBG 83  
A1BBG H331 H17 H 0 0 N N N N N N ? ? ? 7.101   0.298  0.901  H331 A1BBG 84  
A1BBG H341 H18 H 0 0 N N N N N N ? ? ? 8.825   1.281  2.386  H341 A1BBG 85  
A1BBG H342 H19 H 0 0 N N N N N N ? ? ? 9.364   -0.352 2.843  H342 A1BBG 86  
A1BBG H352 H20 H 0 0 N N N N N N ? ? ? 9.921   -0.831 0.474  H352 A1BBG 87  
A1BBG H351 H21 H 0 0 N N N N N N ? ? ? 9.383   0.803  0.018  H351 A1BBG 88  
A1BBG H361 H22 H 0 0 N N N N N N ? ? ? 11.107  1.787  1.503  H361 A1BBG 89  
A1BBG H362 H23 H 0 0 N N N N N N ? ? ? 11.646  0.153  1.960  H362 A1BBG 90  
A1BBG H371 H24 H 0 0 N N N N N N ? ? ? 12.203  -0.325 -0.408 H371 A1BBG 91  
A1BBG H372 H25 H 0 0 N N N N N N ? ? ? 11.665  1.309  -0.865 H372 A1BBG 92  
A1BBG H381 H26 H 0 0 N N N N N N ? ? ? 13.556  2.220  0.748  H381 A1BBG 93  
A1BBG H391 H27 H 0 0 N N N N N N ? ? ? 15.505  0.885  0.366  H391 A1BBG 94  
A1BBG H402 H28 H 0 0 N N N N N N ? ? ? 14.691  -1.569 -0.169 H402 A1BBG 95  
A1BBG H401 H29 H 0 0 N N N N N N ? ? ? 13.411  -0.829 -1.161 H401 A1BBG 96  
A1BBG H411 H30 H 0 0 N N N N N N ? ? ? 15.134  0.204  -2.614 H411 A1BBG 97  
A1BBG H412 H31 H 0 0 N N N N N N ? ? ? 16.414  -0.536 -1.622 H412 A1BBG 98  
A1BBG H422 H32 H 0 0 N N N N N N ? ? ? 15.540  -2.789 -2.177 H422 A1BBG 99  
A1BBG H421 H33 H 0 0 N N N N N N ? ? ? 14.261  -2.050 -3.169 H421 A1BBG 100 
A1BBG H432 H34 H 0 0 N N N N N N ? ? ? 15.984  -1.016 -4.622 H432 A1BBG 101 
A1BBG H431 H35 H 0 0 N N N N N N ? ? ? 17.264  -1.756 -3.630 H431 A1BBG 102 
A1BBG H442 H36 H 0 0 N N N N N N ? ? ? 16.391  -4.010 -4.184 H442 A1BBG 103 
A1BBG H441 H37 H 0 0 N N N N N N ? ? ? 15.111  -3.270 -5.176 H441 A1BBG 104 
A1BBG H452 H38 H 0 0 N N N N N N ? ? ? 16.834  -2.237 -6.629 H452 A1BBG 105 
A1BBG H451 H39 H 0 0 N N N N N N ? ? ? 18.114  -2.977 -5.637 H451 A1BBG 106 
A1BBG H462 H40 H 0 0 N N N N N N ? ? ? 17.241  -5.230 -6.192 H462 A1BBG 107 
A1BBG H461 H41 H 0 0 N N N N N N ? ? ? 15.961  -4.491 -7.184 H461 A1BBG 108 
A1BBG H473 H42 H 0 0 N N N N N N ? ? ? 17.684  -3.457 -8.637 H473 A1BBG 109 
A1BBG H472 H43 H 0 0 N N N N N N ? ? ? 18.964  -4.197 -7.645 H472 A1BBG 110 
A1BBG H471 H44 H 0 0 N N N N N N ? ? ? 17.864  -5.228 -8.592 H471 A1BBG 111 
A1BBG H511 H45 H 0 0 N N N N N N ? ? ? -2.185  -1.865 2.713  H511 A1BBG 112 
A1BBG H512 H46 H 0 0 N N N N N N ? ? ? -1.142  -2.825 1.636  H512 A1BBG 113 
A1BBG H521 H47 H 0 0 N N N N N N ? ? ? -2.120  -4.912 2.550  H521 A1BBG 114 
A1BBG H522 H48 H 0 0 N N N N N N ? ? ? -3.163  -3.952 3.627  H522 A1BBG 115 
A1BBG H531 H49 H 0 0 N N N N N N ? ? ? -4.209  -2.875 1.653  H531 A1BBG 116 
A1BBG H532 H50 H 0 0 N N N N N N ? ? ? -3.167  -3.835 0.576  H532 A1BBG 117 
A1BBG H541 H51 H 0 0 N N N N N N ? ? ? -4.145  -5.922 1.490  H541 A1BBG 118 
A1BBG H542 H52 H 0 0 N N N N N N ? ? ? -5.188  -4.962 2.567  H542 A1BBG 119 
A1BBG H552 H53 H 0 0 N N N N N N ? ? ? -6.234  -3.885 0.594  H552 A1BBG 120 
A1BBG H551 H54 H 0 0 N N N N N N ? ? ? -5.191  -4.845 -0.483 H551 A1BBG 121 
A1BBG H562 H55 H 0 0 N N N N N N ? ? ? -6.169  -6.933 0.431  H562 A1BBG 122 
A1BBG H561 H56 H 0 0 N N N N N N ? ? ? -7.212  -5.973 1.507  H561 A1BBG 123 
A1BBG H572 H57 H 0 0 N N N N N N ? ? ? -8.259  -4.896 -0.466 H572 A1BBG 124 
A1BBG H571 H58 H 0 0 N N N N N N ? ? ? -7.216  -5.856 -1.543 H571 A1BBG 125 
A1BBG H581 H59 H 0 0 N N N N N N ? ? ? -8.354  -8.000 -0.487 H581 A1BBG 126 
A1BBG H591 H61 H 0 0 N N N N N N ? ? ? -10.697 -7.541 -0.326 H591 A1BBG 127 
A1BBG H602 H63 H 0 0 N N N N N N ? ? ? -10.965 -4.970 0.212  H602 A1BBG 128 
A1BBG H601 H64 H 0 0 N N N N N N ? ? ? -9.665  -4.682 -0.969 H601 A1BBG 129 
A1BBG H612 H65 H 0 0 N N N N N N ? ? ? -11.066 -5.683 -2.754 H612 A1BBG 130 
A1BBG H611 H66 H 0 0 N N N N N N ? ? ? -12.365 -5.972 -1.573 H611 A1BBG 131 
A1BBG H621 H67 H 0 0 N N N N N N ? ? ? -12.506 -3.535 -1.133 H621 A1BBG 132 
A1BBG H622 H68 H 0 0 N N N N N N ? ? ? -11.206 -3.247 -2.315 H622 A1BBG 133 
A1BBG H632 H69 H 0 0 N N N N N N ? ? ? -12.606 -4.249 -4.099 H632 A1BBG 134 
A1BBG H631 H70 H 0 0 N N N N N N ? ? ? -13.906 -4.537 -2.918 H631 A1BBG 135 
A1BBG H641 H71 H 0 0 N N N N N N ? ? ? -14.047 -2.101 -2.478 H641 A1BBG 136 
A1BBG H642 H72 H 0 0 N N N N N N ? ? ? -12.747 -1.812 -3.660 H642 A1BBG 137 
A1BBG H651 H73 H 0 0 N N N N N N ? ? ? -14.147 -2.814 -5.445 H651 A1BBG 138 
A1BBG H652 H74 H 0 0 N N N N N N ? ? ? -15.447 -3.102 -4.263 H652 A1BBG 139 
A1BBG H662 H75 H 0 0 N N N N N N ? ? ? -15.588 -0.666 -3.824 H662 A1BBG 140 
A1BBG H661 H76 H 0 0 N N N N N N ? ? ? -14.288 -0.378 -5.005 H661 A1BBG 141 
A1BBG H671 H77 H 0 0 N N N N N N ? ? ? -16.517 -0.002 -6.025 H671 A1BBG 142 
A1BBG H673 H78 H 0 0 N N N N N N ? ? ? -15.688 -1.380 -6.790 H673 A1BBG 143 
A1BBG H672 H79 H 0 0 N N N N N N ? ? ? -16.988 -1.668 -5.608 H672 A1BBG 144 
A1BBG H3   H80 H 0 1 N N N N N N ? ? ? -1.887  1.014  5.028  H3   A1BBG 145 
A1BBG H151 H81 H 0 0 N N N N N N ? ? ? -4.302  0.365  0.714  H151 A1BBG 146 
A1BBG H161 H82 H 0 0 N N N N N N ? ? ? -6.007  2.252  1.834  H161 A1BBG 147 
A1BBG H4   H83 H 0 1 N N N N N N ? ? ? -7.206  3.226  -1.339 H4   A1BBG 148 
A1BBG H5   H84 H 0 1 N N N N N N ? ? ? -6.707  5.524  -3.445 H5   A1BBG 149 
A1BBG H6   H85 H 0 1 N N N N N N ? ? ? -0.523  6.577  -3.747 H6   A1BBG 150 
A1BBG H7   H86 H 0 1 N N N N N N ? ? ? -3.394  6.493  -2.437 H7   A1BBG 151 
A1BBG H271 H87 H 0 0 N N N N N N ? ? ? 0.518   2.642  0.804  H271 A1BBG 152 
# 
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 
A1BBG C66 C67  SING N N 1   
A1BBG C66 C65  SING N N 2   
A1BBG C65 C64  SING N N 3   
A1BBG C47 C46  SING N N 4   
A1BBG C64 C63  SING N N 5   
A1BBG C46 C45  SING N N 6   
A1BBG C63 C62  SING N N 7   
A1BBG C45 C44  SING N N 8   
A1BBG C62 C61  SING N N 9   
A1BBG C44 C43  SING N N 10  
A1BBG C61 C60  SING N N 11  
A1BBG C43 C42  SING N N 12  
A1BBG C60 C59  SING N N 13  
A1BBG C41 C42  SING N N 14  
A1BBG C41 C40  SING N N 15  
A1BBG C40 C39  SING N N 16  
A1BBG C59 C58  DOUB N Z 17  
A1BBG C39 C38  DOUB N Z 18  
A1BBG C38 C37  SING N N 19  
A1BBG C58 C57  SING N N 20  
A1BBG C57 C56  SING N N 21  
A1BBG C37 C36  SING N N 22  
A1BBG C36 C35  SING N N 23  
A1BBG C56 C55  SING N N 24  
A1BBG C35 C34  SING N N 25  
A1BBG C55 C54  SING N N 26  
A1BBG C34 C33  SING N N 27  
A1BBG C54 C53  SING N N 28  
A1BBG C33 C32  SING N N 29  
A1BBG C53 C52  SING N N 30  
A1BBG C52 C51  SING N N 31  
A1BBG C32 C31  SING N N 32  
A1BBG C31 C29  SING N N 33  
A1BBG C51 C49  SING N N 34  
A1BBG C29 O30  DOUB N N 35  
A1BBG C29 O28  SING N N 36  
A1BBG C49 O50  DOUB N N 37  
A1BBG C49 O48  SING N N 38  
A1BBG O28 C02  SING N N 39  
A1BBG O48 C01  SING N N 40  
A1BBG C01 C02  SING N N 41  
A1BBG C02 C03  SING N N 42  
A1BBG C03 O04  SING N N 43  
A1BBG O04 P05  SING N N 44  
A1BBG O26 P23  DOUB N N 45  
A1BBG O24 P23  SING N N 46  
A1BBG O27 C10  SING N N 47  
A1BBG P23 O25  SING N N 48  
A1BBG P23 O22  SING N N 49  
A1BBG P05 O08  SING N N 50  
A1BBG P05 O07  DOUB N N 51  
A1BBG P05 O06  SING N N 52  
A1BBG C10 C09  SING N N 53  
A1BBG C10 C11  SING N N 54  
A1BBG O08 C09  SING N N 55  
A1BBG O22 C11  SING N N 56  
A1BBG C09 C14  SING N N 57  
A1BBG C11 C12  SING N N 58  
A1BBG O21 P18  DOUB N N 59  
A1BBG C14 C13  SING N N 60  
A1BBG C14 O15  SING N N 61  
A1BBG C12 C13  SING N N 62  
A1BBG C12 O17  SING N N 63  
A1BBG C13 O16  SING N N 64  
A1BBG P18 O17  SING N N 65  
A1BBG P18 O19  SING N N 66  
A1BBG P18 O20  SING N N 67  
A1BBG C02 H021 SING N N 68  
A1BBG C03 H032 SING N N 69  
A1BBG C03 H031 SING N N 70  
A1BBG C09 H091 SING N N 71  
A1BBG C11 H111 SING N N 72  
A1BBG C12 H121 SING N N 73  
A1BBG C13 H131 SING N N 74  
A1BBG C14 H141 SING N N 75  
A1BBG C01 H012 SING N N 76  
A1BBG C01 H011 SING N N 77  
A1BBG C10 H101 SING N N 78  
A1BBG C31 H311 SING N N 79  
A1BBG C31 H312 SING N N 80  
A1BBG C32 H322 SING N N 81  
A1BBG C32 H321 SING N N 82  
A1BBG C33 H332 SING N N 83  
A1BBG C33 H331 SING N N 84  
A1BBG C34 H341 SING N N 85  
A1BBG C34 H342 SING N N 86  
A1BBG C35 H352 SING N N 87  
A1BBG C35 H351 SING N N 88  
A1BBG C36 H361 SING N N 89  
A1BBG C36 H362 SING N N 90  
A1BBG C37 H371 SING N N 91  
A1BBG C37 H372 SING N N 92  
A1BBG C38 H381 SING N N 93  
A1BBG C39 H391 SING N N 94  
A1BBG C40 H402 SING N N 95  
A1BBG C40 H401 SING N N 96  
A1BBG C41 H411 SING N N 97  
A1BBG C41 H412 SING N N 98  
A1BBG C42 H422 SING N N 99  
A1BBG C42 H421 SING N N 100 
A1BBG C43 H432 SING N N 101 
A1BBG C43 H431 SING N N 102 
A1BBG C44 H442 SING N N 103 
A1BBG C44 H441 SING N N 104 
A1BBG C45 H452 SING N N 105 
A1BBG C45 H451 SING N N 106 
A1BBG C46 H462 SING N N 107 
A1BBG C46 H461 SING N N 108 
A1BBG C47 H473 SING N N 109 
A1BBG C47 H472 SING N N 110 
A1BBG C47 H471 SING N N 111 
A1BBG C51 H511 SING N N 112 
A1BBG C51 H512 SING N N 113 
A1BBG C52 H521 SING N N 114 
A1BBG C52 H522 SING N N 115 
A1BBG C53 H531 SING N N 116 
A1BBG C53 H532 SING N N 117 
A1BBG C54 H541 SING N N 118 
A1BBG C54 H542 SING N N 119 
A1BBG C55 H552 SING N N 120 
A1BBG C55 H551 SING N N 121 
A1BBG C56 H562 SING N N 122 
A1BBG C56 H561 SING N N 123 
A1BBG C57 H572 SING N N 124 
A1BBG C57 H571 SING N N 125 
A1BBG C58 H581 SING N N 126 
A1BBG C59 H591 SING N N 127 
A1BBG C60 H602 SING N N 128 
A1BBG C60 H601 SING N N 129 
A1BBG C61 H612 SING N N 130 
A1BBG C61 H611 SING N N 131 
A1BBG C62 H621 SING N N 132 
A1BBG C62 H622 SING N N 133 
A1BBG C63 H632 SING N N 134 
A1BBG C63 H631 SING N N 135 
A1BBG C64 H641 SING N N 136 
A1BBG C64 H642 SING N N 137 
A1BBG C65 H651 SING N N 138 
A1BBG C65 H652 SING N N 139 
A1BBG C66 H662 SING N N 140 
A1BBG C66 H661 SING N N 141 
A1BBG C67 H671 SING N N 142 
A1BBG C67 H673 SING N N 143 
A1BBG C67 H672 SING N N 144 
A1BBG O06 H3   SING N N 145 
A1BBG O15 H151 SING N N 146 
A1BBG O16 H161 SING N N 147 
A1BBG O19 H4   SING N N 148 
A1BBG O20 H5   SING N N 149 
A1BBG O24 H6   SING N N 150 
A1BBG O25 H7   SING N N 151 
A1BBG O27 H271 SING N N 152 
# 
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 
A1BBG SMILES           ACDLabs              14.52 "OP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)C1OP(=O)(O)O"                                                                                                                                                                                                                                               
A1BBG InChI            InChI                1.06  "InChI=1S/C45H85O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h17-20,37,40-45,48-50H,3-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b19-17-,20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1" 
A1BBG InChIKey         InChI                1.06  IGQSAMXNWMLOOS-GGDMTQDZSA-N                                                                                                                                                                                                                                                                                                                                
A1BBG SMILES_CANONICAL CACTVS               3.385 "CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC"                                                                                                                                                                                                           
A1BBG SMILES           CACTVS               3.385 "CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                                                                                        
A1BBG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC"                                                                                                                                                                                                               
A1BBG SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC"                                                                                                                                                                                                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BBG "SYSTEMATIC NAME" ACDLabs              14.52 "(2R)-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate]"                                        
A1BBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BBG 
_pdbx_chem_comp_synonyms.name         dioleylphosphatidylinositol-4,5-bisphosphate 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BBG "Create component"   2024-09-29 RCSB 
A1BBG "Modify coordinates" 2025-08-26 RCSB 
A1BBG "Initial release"    2025-09-03 RCSB 
# 
