data_A1H22
# 
_chem_comp.id                                    A1H22 
_chem_comp.name                                  "Glycerol ethoxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H80 O21" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-[2-[2-[2-[2-[2-[2,3-bis[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-25 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        885.040 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H22 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8RSU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H22 C1  C1  C 0 1 N N N N N N 33.555 211.700 -1.178 5.616   -1.917 -2.997 C1  A1H22 1   
A1H22 C2  C2  C 0 1 N N N N N N 32.785 212.664 -0.321 4.689   -3.044 -2.538 C2  A1H22 2   
A1H22 C3  C3  C 0 1 N N N N N N 32.305 215.011 0.047  2.644   -3.463 -1.360 C3  A1H22 3   
A1H22 C4  C4  C 0 1 N N N N N N 31.066 215.604 -0.602 1.502   -2.759 -0.625 C4  A1H22 4   
A1H22 C5  C5  C 0 1 N N N N N N 29.988 214.582 -0.903 0.570   -3.805 -0.010 C5  A1H22 5   
A1H22 C8  C6  C 0 1 N N N N N N 27.825 214.196 -1.889 -1.274  -4.045 1.502  C8  A1H22 6   
A1H22 C9  C7  C 0 1 N N N N N N 28.253 213.355 -3.053 -2.375  -3.248 2.205  C9  A1H22 7   
A1H22 O1  O1  O 0 1 N N N N N N 33.297 210.327 -0.917 6.179   -1.268 -1.854 O1  A1H22 8   
A1H22 O2  O2  O 0 1 N N N N N N 32.962 214.012 -0.735 3.577   -2.489 -1.834 O2  A1H22 9   
A1H22 O5  O3  O 0 1 N N N N N N 28.825 215.138 -1.518 -0.429  -3.151 0.775  O5  A1H22 10  
A1H22 O6  O4  O 0 1 N N N N N N 27.459 212.189 -3.234 -3.238  -2.663 1.228  O6  A1H22 11  
A1H22 H2  H1  H 0 1 N N N N N N 34.628 211.882 -1.017 6.417   -2.332 -3.609 H2  A1H22 12  
A1H22 H3  H2  H 0 1 N N N N N N 33.302 211.901 -2.230 5.048   -1.194 -3.582 H3  A1H22 13  
A1H22 H5  H3  H 0 1 N N N N N N 31.716 212.413 -0.379 4.330   -3.595 -3.408 H5  A1H22 14  
A1H22 H4  H4  H 0 1 N N N N N N 33.129 212.565 0.719  5.236   -3.720 -1.880 H4  A1H22 15  
A1H22 H7  H5  H 0 1 N N N N N N 32.008 214.558 1.004  3.149   -4.147 -0.677 H7  A1H22 16  
A1H22 H6  H6  H 0 1 N N N N N N 33.019 215.827 0.233  2.243   -4.022 -2.204 H6  A1H22 17  
A1H22 H8  H7  H 0 1 N N N N N N 31.493 215.540 -1.614 1.911   -2.129 0.165  H8  A1H22 18  
A1H22 H10 H9  H 0 1 N N N N N N 30.409 213.822 -1.578 0.090   -4.377 -0.806 H10 A1H22 19  
A1H22 H9  H10 H 0 1 N N N N N N 29.687 214.106 0.042  1.147   -4.478 0.623  H9  A1H22 20  
A1H22 H17 H11 H 0 1 N N N N N N 27.621 213.538 -1.031 -0.683  -4.581 2.244  H17 A1H22 21  
A1H22 H16 H12 H 0 1 N N N N N N 26.908 214.739 -2.161 -1.727  -4.759 0.814  H16 A1H22 22  
A1H22 H18 H13 H 0 1 N N N N N N 28.188 213.965 -3.966 -2.951  -3.913 2.848  H18 A1H22 23  
A1H22 H19 H14 H 0 1 N N N N N N 29.296 213.044 -2.893 -1.923  -2.460 2.809  H19 A1H22 24  
A1H22 O3  O5  O 0 1 N N N N N N ?      ?       ?      0.768   -1.951 -1.547 O3  A1H22 25  
A1H22 C6  C8  C 0 1 N N N N N N ?      ?       ?      1.279   -0.624 -1.691 C6  A1H22 26  
A1H22 C7  C9  C 0 1 N N N N N N ?      ?       ?      0.352   0.184  -2.601 C7  A1H22 27  
A1H22 O4  O6  O 0 1 N N N N N N ?      ?       ?      -0.919  0.343  -1.967 O4  A1H22 28  
A1H22 H11 H16 H 0 1 N N N N N N ?      ?       ?      1.332   -0.147 -0.712 H11 A1H22 29  
A1H22 H12 H17 H 0 1 N N N N N N ?      ?       ?      2.275   -0.663 -2.130 H12 A1H22 30  
A1H22 H13 H18 H 0 1 N N N N N N ?      ?       ?      0.789   1.164  -2.788 H13 A1H22 31  
A1H22 H14 H19 H 0 1 N N N N N N ?      ?       ?      0.222   -0.343 -3.547 H14 A1H22 32  
A1H22 C10 C10 C 0 1 N N N N N N ?      ?       ?      -4.243  -1.809 1.778  C10 A1H22 33  
A1H22 C11 C11 C 0 1 N N N N N N ?      ?       ?      -5.187  -1.350 0.664  C11 A1H22 34  
A1H22 O8  O8  O 0 1 N N N N N N ?      ?       ?      -5.903  -2.477 0.154  O8  A1H22 35  
A1H22 H20 H20 H 0 1 N N N N N N ?      ?       ?      -4.810  -2.353 2.533  H20 A1H22 36  
A1H22 H21 H21 H 0 1 N N N N N N ?      ?       ?      -3.771  -0.939 2.235  H21 A1H22 37  
A1H22 H22 H22 H 0 1 N N N N N N ?      ?       ?      -5.893  -0.622 1.063  H22 A1H22 38  
A1H22 H23 H23 H 0 1 N N N N N N ?      ?       ?      -4.608  -0.894 -0.138 H23 A1H22 39  
A1H22 C12 C12 C 0 1 N N N N N N ?      ?       ?      -6.818  -2.156 -0.897 C12 A1H22 40  
A1H22 C13 C13 C 0 1 N N N N N N ?      ?       ?      -7.524  -3.430 -1.364 C13 A1H22 41  
A1H22 O7  O7  O 0 1 N N N N N N ?      ?       ?      -8.333  -3.943 -0.303 O7  A1H22 42  
A1H22 H24 H24 H 0 1 N N N N N N ?      ?       ?      -7.557  -1.444 -0.530 H24 A1H22 43  
A1H22 H25 H25 H 0 1 N N N N N N ?      ?       ?      -6.272  -1.716 -1.732 H25 A1H22 44  
A1H22 H26 H26 H 0 1 N N N N N N ?      ?       ?      -8.155  -3.201 -2.223 H26 A1H22 45  
A1H22 H27 H27 H 0 1 N N N N N N ?      ?       ?      -6.781  -4.175 -1.647 H27 A1H22 46  
A1H22 C14 C14 C 0 1 N N N N N N ?      ?       ?      -9.040  -5.139 -0.637 C14 A1H22 47  
A1H22 C15 C15 C 0 1 N N N N N N ?      ?       ?      -9.867  -5.595 0.567  C15 A1H22 48  
A1H22 O9  O9  O 0 1 N N N N N N ?      ?       ?      -10.878 -4.623 0.846  O9  A1H22 49  
A1H22 H28 H28 H 0 1 N N N N N N ?      ?       ?      -9.702  -4.946 -1.481 H28 A1H22 50  
A1H22 H29 H29 H 0 1 N N N N N N ?      ?       ?      -8.328  -5.919 -0.905 H29 A1H22 51  
A1H22 H30 H30 H 0 1 N N N N N N ?      ?       ?      -10.336 -6.553 0.343  H30 A1H22 52  
A1H22 H31 H31 H 0 1 N N N N N N ?      ?       ?      -9.217  -5.703 1.435  H31 A1H22 53  
A1H22 C16 C16 C 0 1 N N N N N N ?      ?       ?      -11.711 -4.955 1.958  C16 A1H22 54  
A1H22 C17 C17 C 0 1 N N N N N N ?      ?       ?      -12.750 -3.851 2.164  C17 A1H22 55  
A1H22 O10 O10 O 0 1 N N N N N N ?      ?       ?      -13.626 -3.805 1.036  O10 A1H22 56  
A1H22 H32 H32 H 0 1 N N N N N N ?      ?       ?      -12.218 -5.900 1.763  H32 A1H22 57  
A1H22 H33 H33 H 0 1 N N N N N N ?      ?       ?      -11.099 -5.049 2.855  H33 A1H22 58  
A1H22 H34 H34 H 0 1 N N N N N N ?      ?       ?      -13.328 -4.059 3.064  H34 A1H22 59  
A1H22 H35 H35 H 0 1 N N N N N N ?      ?       ?      -12.245 -2.891 2.270  H35 A1H22 60  
A1H22 C18 C18 C 0 1 N N N N N N ?      ?       ?      -14.640 -2.802 1.127  C18 A1H22 61  
A1H22 C19 C19 C 0 1 N N N N N N ?      ?       ?      -15.514 -2.845 -0.128 C19 A1H22 62  
A1H22 O11 O11 O 0 1 N N N N N N ?      ?       ?      -16.216 -4.089 -0.178 O11 A1H22 63  
A1H22 H36 H36 H 0 1 N N N N N N ?      ?       ?      -15.257 -2.989 2.006  H36 A1H22 64  
A1H22 H37 H37 H 0 1 N N N N N N ?      ?       ?      -14.173 -1.821 1.212  H37 A1H22 65  
A1H22 H38 H38 H 0 1 N N N N N N ?      ?       ?      -16.231 -2.024 -0.100 H38 A1H22 66  
A1H22 H39 H39 H 0 1 N N N N N N ?      ?       ?      -14.884 -2.747 -1.013 H39 A1H22 67  
A1H22 H40 H40 H 0 1 N N N N N N ?      ?       ?      -16.791 -4.185 -0.949 H40 A1H22 68  
A1H22 C20 C20 C 0 1 N N N N N N ?      ?       ?      -1.897  0.994  -2.780 C20 A1H22 69  
A1H22 C21 C21 C 0 1 N N N N N N ?      ?       ?      -3.167  1.230  -1.960 C21 A1H22 70  
A1H22 O12 O12 O 0 1 N N N N N N ?      ?       ?      -2.885  2.142  -0.897 O12 A1H22 71  
A1H22 H15 H82 H 0 1 N N N N N N ?      ?       ?      -1.505  1.950  -3.125 H15 A1H22 72  
A1H22 H41 H41 H 0 1 N N N N N N ?      ?       ?      -2.132  0.366  -3.639 H41 A1H22 73  
A1H22 H42 H42 H 0 1 N N N N N N ?      ?       ?      -3.942  1.648  -2.602 H42 A1H22 74  
A1H22 H43 H43 H 0 1 N N N N N N ?      ?       ?      -3.512  0.283  -1.544 H43 A1H22 75  
A1H22 C22 C22 C 0 1 N N N N N N ?      ?       ?      -4.034  2.520  -0.135 C22 A1H22 76  
A1H22 C23 C23 C 0 1 N N N N N N ?      ?       ?      -3.599  3.395  1.042  C23 A1H22 77  
A1H22 O13 O13 O 0 1 N N N N N N ?      ?       ?      -3.053  4.620  0.549  O13 A1H22 78  
A1H22 H44 H44 H 0 1 N N N N N N ?      ?       ?      -4.722  3.079  -0.769 H44 A1H22 79  
A1H22 H45 H45 H 0 1 N N N N N N ?      ?       ?      -4.530  1.626  0.241  H45 A1H22 80  
A1H22 H46 H46 H 0 1 N N N N N N ?      ?       ?      -4.462  3.610  1.673  H46 A1H22 81  
A1H22 H47 H47 H 0 1 N N N N N N ?      ?       ?      -2.844  2.870  1.626  H47 A1H22 82  
A1H22 C24 C24 C 0 1 N N N N N N ?      ?       ?      -2.614  5.515  1.573  C24 A1H22 83  
A1H22 C25 C25 C 0 1 N N N N N N ?      ?       ?      -2.051  6.786  0.934  C25 A1H22 84  
A1H22 O14 O14 O 0 1 N N N N N N ?      ?       ?      -3.097  7.478  0.249  O14 A1H22 85  
A1H22 C26 C26 C 0 1 N N N N N N ?      ?       ?      -2.675  8.686  -0.387 C26 A1H22 86  
A1H22 C27 C27 C 0 1 N N N N N N ?      ?       ?      -3.870  9.340  -1.084 C27 A1H22 87  
A1H22 O15 O15 O 0 1 N N N N N N ?      ?       ?      -4.830  9.743  -0.105 O15 A1H22 88  
A1H22 H48 H48 H 0 1 N N N N N N ?      ?       ?      -3.456  5.774  2.215  H48 A1H22 89  
A1H22 H49 H49 H 0 1 N N N N N N ?      ?       ?      -1.838  5.033  2.168  H49 A1H22 90  
A1H22 H50 H50 H 0 1 N N N N N N ?      ?       ?      -1.635  7.429  1.709  H50 A1H22 91  
A1H22 H51 H51 H 0 1 N N N N N N ?      ?       ?      -1.267  6.519  0.224  H51 A1H22 92  
A1H22 H52 H52 H 0 1 N N N N N N ?      ?       ?      -2.272  9.369  0.361  H52 A1H22 93  
A1H22 H53 H53 H 0 1 N N N N N N ?      ?       ?      -1.904  8.459  -1.123 H53 A1H22 94  
A1H22 H54 H54 H 0 1 N N N N N N ?      ?       ?      -3.532  10.212 -1.643 H54 A1H22 95  
A1H22 H55 H55 H 0 1 N N N N N N ?      ?       ?      -4.327  8.625  -1.768 H55 A1H22 96  
A1H22 C28 C28 C 0 1 N N N N N N ?      ?       ?      -5.992  10.368 -0.654 C28 A1H22 97  
A1H22 C29 C29 C 0 1 N N N N N N ?      ?       ?      -6.945  10.756 0.478  C29 A1H22 98  
A1H22 O16 O16 O 0 1 N N N N N N ?      ?       ?      -6.331  11.753 1.297  O16 A1H22 99  
A1H22 H56 H56 H 0 1 N N N N N N ?      ?       ?      -5.698  11.262 -1.204 H56 A1H22 100 
A1H22 H57 H57 H 0 1 N N N N N N ?      ?       ?      -6.493  9.675  -1.330 H57 A1H22 101 
A1H22 H58 H58 H 0 1 N N N N N N ?      ?       ?      -7.869  11.152 0.055  H58 A1H22 102 
A1H22 H59 H59 H 0 1 N N N N N N ?      ?       ?      -7.169  9.877  1.081  H59 A1H22 103 
A1H22 H60 H60 H 0 1 N N N N N N ?      ?       ?      -6.880  12.047 2.037  H60 A1H22 104 
A1H22 C30 C30 C 0 1 N N N N N N ?      ?       ?      7.065   -0.194 -2.173 C30 A1H22 105 
A1H22 C31 C31 C 0 1 N N N N N N ?      ?       ?      7.604   0.424  -0.881 C31 A1H22 106 
A1H22 O17 O17 O 0 1 N N N N N N ?      ?       ?      8.407   -0.538 -0.193 O17 A1H22 107 
A1H22 C32 C32 C 0 1 N N N N N N ?      ?       ?      8.962   -0.059 1.034  C32 A1H22 108 
A1H22 C33 C33 C 0 1 N N N N N N ?      ?       ?      9.798   -1.165 1.681  C33 A1H22 109 
A1H22 O18 O18 O 0 1 N N N N N N ?      ?       ?      10.921  -1.462 0.848  O18 A1H22 110 
A1H22 C34 C34 C 0 1 N N N N N N ?      ?       ?      11.772  -2.488 1.364  C34 A1H22 111 
A1H22 C35 C35 C 0 1 N N N N N N ?      ?       ?      12.934  -2.722 0.396  C35 A1H22 112 
A1H22 O19 O19 O 0 1 N N N N N N ?      ?       ?      13.748  -1.549 0.338  O19 A1H22 113 
A1H22 C36 C36 C 0 1 N N N N N N ?      ?       ?      14.868  -1.662 -0.543 C36 A1H22 114 
A1H22 C37 C37 C 0 1 N N N N N N ?      ?       ?      15.664  -0.356 -0.525 C37 A1H22 115 
A1H22 O20 O20 O 0 1 N N N N N N ?      ?       ?      16.224  -0.156 0.774  O20 A1H22 116 
A1H22 H1  H81 H 0 1 N N N N N N ?      ?       ?      7.896   -0.573 -2.769 H1  A1H22 117 
A1H22 H61 H61 H 0 1 N N N N N N ?      ?       ?      6.527   0.565  -2.741 H61 A1H22 118 
A1H22 H62 H62 H 0 1 N N N N N N ?      ?       ?      8.209   1.298  -1.121 H62 A1H22 119 
A1H22 H63 H63 H 0 1 N N N N N N ?      ?       ?      6.770   0.722  -0.246 H63 A1H22 120 
A1H22 H64 H64 H 0 1 N N N N N N ?      ?       ?      9.596   0.805  0.834  H64 A1H22 121 
A1H22 H65 H65 H 0 1 N N N N N N ?      ?       ?      8.157   0.229  1.709  H65 A1H22 122 
A1H22 H66 H66 H 0 1 N N N N N N ?      ?       ?      10.149  -0.832 2.657  H66 A1H22 123 
A1H22 H67 H67 H 0 1 N N N N N N ?      ?       ?      9.188   -2.060 1.799  H67 A1H22 124 
A1H22 H68 H68 H 0 1 N N N N N N ?      ?       ?      12.163  -2.182 2.334  H68 A1H22 125 
A1H22 H69 H69 H 0 1 N N N N N N ?      ?       ?      11.202  -3.411 1.476  H69 A1H22 126 
A1H22 H70 H70 H 0 1 N N N N N N ?      ?       ?      13.533  -3.563 0.744  H70 A1H22 127 
A1H22 H71 H71 H 0 1 N N N N N N ?      ?       ?      12.541  -2.941 -0.597 H71 A1H22 128 
A1H22 H72 H72 H 0 1 N N N N N N ?      ?       ?      15.507  -2.481 -0.214 H72 A1H22 129 
A1H22 H73 H73 H 0 1 N N N N N N ?      ?       ?      14.516  -1.859 -1.555 H73 A1H22 130 
A1H22 H74 H74 H 0 1 N N N N N N ?      ?       ?      16.466  -0.409 -1.262 H74 A1H22 131 
A1H22 H75 H75 H 0 1 N N N N N N ?      ?       ?      15.003  0.476  -0.767 H75 A1H22 132 
A1H22 C38 C38 C 0 1 N N N N N N ?      ?       ?      16.992  1.043  0.899  C38 A1H22 133 
A1H22 C39 C39 C 0 1 N N N N N N ?      ?       ?      17.539  1.152  2.323  C39 A1H22 134 
A1H22 O21 O21 O 0 1 N N N N N N ?      ?       ?      18.461  0.086  2.563  O21 A1H22 135 
A1H22 H76 H76 H 0 1 N N N N N N ?      ?       ?      17.821  1.018  0.192  H76 A1H22 136 
A1H22 H77 H77 H 0 1 N N N N N N ?      ?       ?      16.358  1.904  0.686  H77 A1H22 137 
A1H22 H78 H78 H 0 1 N N N N N N ?      ?       ?      18.049  2.108  2.444  H78 A1H22 138 
A1H22 H79 H79 H 0 1 N N N N N N ?      ?       ?      16.716  1.087  3.035  H79 A1H22 139 
A1H22 H80 H80 H 0 1 N N N N N N ?      ?       ?      18.848  0.093  3.449  H80 A1H22 140 
# 
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 
A1H22 O1  C1  SING N N 1   
A1H22 C1  C2  SING N N 2   
A1H22 C2  O2  SING N N 3   
A1H22 O2  C3  SING N N 4   
A1H22 C3  C4  SING N N 5   
A1H22 C4  C5  SING N N 6   
A1H22 C5  O5  SING N N 7   
A1H22 O5  C8  SING N N 8   
A1H22 C8  C9  SING N N 9   
A1H22 C9  O6  SING N N 10  
A1H22 C1  H2  SING N N 11  
A1H22 C1  H3  SING N N 12  
A1H22 C2  H5  SING N N 13  
A1H22 C2  H4  SING N N 14  
A1H22 C3  H7  SING N N 15  
A1H22 C3  H6  SING N N 16  
A1H22 C4  H8  SING N N 17  
A1H22 C5  H10 SING N N 18  
A1H22 C5  H9  SING N N 19  
A1H22 C8  H17 SING N N 20  
A1H22 C8  H16 SING N N 21  
A1H22 C9  H18 SING N N 22  
A1H22 C9  H19 SING N N 23  
A1H22 C4  O3  SING N N 24  
A1H22 O3  C6  SING N N 25  
A1H22 C6  C7  SING N N 26  
A1H22 C7  O4  SING N N 27  
A1H22 C6  H11 SING N N 28  
A1H22 C6  H12 SING N N 29  
A1H22 C7  H13 SING N N 30  
A1H22 C7  H14 SING N N 31  
A1H22 O6  C10 SING N N 32  
A1H22 C10 C11 SING N N 33  
A1H22 C11 O8  SING N N 34  
A1H22 C10 H20 SING N N 35  
A1H22 C10 H21 SING N N 36  
A1H22 C11 H22 SING N N 37  
A1H22 C11 H23 SING N N 38  
A1H22 O8  C12 SING N N 39  
A1H22 C12 C13 SING N N 40  
A1H22 C13 O7  SING N N 41  
A1H22 C12 H24 SING N N 42  
A1H22 C12 H25 SING N N 43  
A1H22 C13 H26 SING N N 44  
A1H22 C13 H27 SING N N 45  
A1H22 O7  C14 SING N N 46  
A1H22 C14 C15 SING N N 47  
A1H22 C15 O9  SING N N 48  
A1H22 C14 H28 SING N N 49  
A1H22 C14 H29 SING N N 50  
A1H22 C15 H30 SING N N 51  
A1H22 C15 H31 SING N N 52  
A1H22 O9  C16 SING N N 53  
A1H22 C16 C17 SING N N 54  
A1H22 C17 O10 SING N N 55  
A1H22 C16 H32 SING N N 56  
A1H22 C16 H33 SING N N 57  
A1H22 C17 H34 SING N N 58  
A1H22 C17 H35 SING N N 59  
A1H22 O10 C18 SING N N 60  
A1H22 C18 C19 SING N N 61  
A1H22 C19 O11 SING N N 62  
A1H22 C18 H36 SING N N 63  
A1H22 C18 H37 SING N N 64  
A1H22 C19 H38 SING N N 65  
A1H22 C19 H39 SING N N 66  
A1H22 O11 H40 SING N N 67  
A1H22 O4  C20 SING N N 68  
A1H22 C20 C21 SING N N 69  
A1H22 C21 O12 SING N N 70  
A1H22 C20 H15 SING N N 71  
A1H22 C20 H41 SING N N 72  
A1H22 C21 H42 SING N N 73  
A1H22 C21 H43 SING N N 74  
A1H22 O12 C22 SING N N 75  
A1H22 C22 C23 SING N N 76  
A1H22 C23 O13 SING N N 77  
A1H22 C22 H44 SING N N 78  
A1H22 C22 H45 SING N N 79  
A1H22 C23 H46 SING N N 80  
A1H22 C23 H47 SING N N 81  
A1H22 O13 C24 SING N N 82  
A1H22 C24 C25 SING N N 83  
A1H22 C25 O14 SING N N 84  
A1H22 O14 C26 SING N N 85  
A1H22 C26 C27 SING N N 86  
A1H22 C27 O15 SING N N 87  
A1H22 C24 H48 SING N N 88  
A1H22 C24 H49 SING N N 89  
A1H22 C25 H50 SING N N 90  
A1H22 C25 H51 SING N N 91  
A1H22 C26 H52 SING N N 92  
A1H22 C26 H53 SING N N 93  
A1H22 C27 H54 SING N N 94  
A1H22 C27 H55 SING N N 95  
A1H22 O15 C28 SING N N 96  
A1H22 C28 C29 SING N N 97  
A1H22 C29 O16 SING N N 98  
A1H22 C28 H56 SING N N 99  
A1H22 C28 H57 SING N N 100 
A1H22 C29 H58 SING N N 101 
A1H22 C29 H59 SING N N 102 
A1H22 O16 H60 SING N N 103 
A1H22 O1  C30 SING N N 104 
A1H22 C30 C31 SING N N 105 
A1H22 C31 O17 SING N N 106 
A1H22 O17 C32 SING N N 107 
A1H22 C32 C33 SING N N 108 
A1H22 C33 O18 SING N N 109 
A1H22 O18 C34 SING N N 110 
A1H22 C34 C35 SING N N 111 
A1H22 C35 O19 SING N N 112 
A1H22 O19 C36 SING N N 113 
A1H22 C36 C37 SING N N 114 
A1H22 C37 O20 SING N N 115 
A1H22 C30 H1  SING N N 116 
A1H22 C30 H61 SING N N 117 
A1H22 C31 H62 SING N N 118 
A1H22 C31 H63 SING N N 119 
A1H22 C32 H64 SING N N 120 
A1H22 C32 H65 SING N N 121 
A1H22 C33 H66 SING N N 122 
A1H22 C33 H67 SING N N 123 
A1H22 C34 H68 SING N N 124 
A1H22 C34 H69 SING N N 125 
A1H22 C35 H70 SING N N 126 
A1H22 C35 H71 SING N N 127 
A1H22 C36 H72 SING N N 128 
A1H22 C36 H73 SING N N 129 
A1H22 C37 H74 SING N N 130 
A1H22 C37 H75 SING N N 131 
A1H22 O20 C38 SING N N 132 
A1H22 C38 C39 SING N N 133 
A1H22 C39 O21 SING N N 134 
A1H22 C38 H76 SING N N 135 
A1H22 C38 H77 SING N N 136 
A1H22 C39 H78 SING N N 137 
A1H22 C39 H79 SING N N 138 
A1H22 O21 H80 SING N N 139 
# 
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 
A1H22 InChI            InChI                1.06  "InChI=1S/C39H80O21/c40-1-4-43-7-10-46-13-16-49-19-21-52-25-27-55-31-33-58-37-39(60-36-35-57-30-29-54-24-23-51-18-15-48-12-9-45-6-3-42)38-59-34-32-56-28-26-53-22-20-50-17-14-47-11-8-44-5-2-41/h39-42H,1-38H2" 
A1H22 InChIKey         InChI                1.06  PVDRPYVNUSQYRG-UHFFFAOYSA-N                                                                                                                                                                                     
A1H22 SMILES_CANONICAL CACTVS               3.385 "OCCOCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOCCO)OCCOCCOCCOCCOCCOCCO"                                                                                                                                                
A1H22 SMILES           CACTVS               3.385 "OCCOCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOCCO)OCCOCCOCCOCCOCCOCCO"                                                                                                                                                
A1H22 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(COCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOCCO)OCCOCCOCCOCCOCCOCCO)O"                                                                                                                                              
A1H22 SMILES           "OpenEye OEToolkits" 2.0.7 "C(COCCOCCOCCOCCOCCOCC(COCCOCCOCCOCCOCCOCCO)OCCOCCOCCOCCOCCOCCO)O"                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H22 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[2-[2-[2-[2-[2-[2,3-bis[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H22 
_pdbx_chem_comp_synonyms.name         "2-[2-[2-[2-[2-[2-[2,3-bis[2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol" 
_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 
A1H22 "Create component"  2024-01-25 PDBE 
A1H22 "Modify descriptor" 2024-04-23 PDBE 
A1H22 "Initial release"   2024-07-24 RCSB 
# 
