data_OH6
# 
_chem_comp.id                                    OH6 
_chem_comp.name                                  "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{Z})-hexadec-9-enethioate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H64 N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Palmitoleoyl-CoA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-02 
_chem_comp.pdbx_modified_date                    2022-07-15 
_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                        1003.927 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OH6 
_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        7URA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
OH6 C01 C1  C 0 1 N N N 111.437 106.823 108.159 23.436  -1.536 1.971  C01 OH6 1   
OH6 C02 C2  C 0 1 N N N 112.842 107.517 108.458 22.086  -1.011 1.477  C02 OH6 2   
OH6 C03 C3  C 0 1 N N N 113.700 107.781 107.109 21.288  -2.160 0.858  C03 OH6 3   
OH6 C04 C4  C 0 1 N N N 112.821 107.571 105.767 19.938  -1.636 0.365  C04 OH6 4   
OH6 C05 C5  C 0 1 N N N 111.704 108.723 105.581 19.140  -2.785 -0.254 C05 OH6 5   
OH6 C06 C6  C 0 1 N N N 111.694 109.341 104.073 17.790  -2.260 -0.748 C06 OH6 6   
OH6 C07 C7  C 0 1 N N N 110.891 108.407 103.017 17.004  -3.392 -1.358 C07 OH6 7   
OH6 C08 C8  C 0 1 N N N 109.648 107.822 103.375 15.778  -3.627 -0.960 C08 OH6 8   
OH6 C09 C9  C 0 1 N N N 109.019 108.084 104.849 15.093  -2.666 -0.023 C09 OH6 9   
OH6 C10 C10 C 0 1 N N N 107.568 108.829 104.788 13.748  -2.245 -0.618 C10 OH6 10  
OH6 C11 C11 C 0 1 N N N 106.785 108.752 106.221 13.052  -1.269 0.334  C11 OH6 11  
OH6 C12 C12 C 0 1 N N N 107.158 107.401 107.047 11.707  -0.848 -0.262 C12 OH6 12  
OH6 C13 C13 C 0 1 N N N 108.697 107.441 107.642 11.012  0.128  0.690  C13 OH6 13  
OH6 C14 C14 C 0 1 N N N 108.756 107.175 109.267 9.666   0.549  0.095  C14 OH6 14  
OH6 C15 C15 C 0 1 N N N 107.457 107.843 110.072 8.971   1.525  1.047  C15 OH6 15  
OH6 C16 C16 C 0 1 N N N 107.853 109.251 110.845 7.646   1.940  0.461  C16 OH6 16  
OH6 C19 C17 C 0 1 N N N 110.835 108.057 111.014 5.250   3.144  0.154  C19 OH6 17  
OH6 C20 C18 C 0 1 N N N 112.367 108.365 111.469 4.193   4.095  0.718  C20 OH6 18  
OH6 C22 C19 C 0 1 N N N 114.617 107.047 112.185 2.012   4.970  0.072  C22 OH6 19  
OH6 C24 C20 C 0 1 N N N 115.463 105.658 112.307 0.856   5.062  -0.890 C24 OH6 20  
OH6 C25 C21 C 0 1 N N N 116.355 105.342 110.964 -0.202  6.014  -0.326 C25 OH6 21  
OH6 C27 C22 C 0 1 N N N 118.940 105.807 110.420 -2.382  6.889  -0.972 C27 OH6 22  
OH6 C29 C23 C 0 1 N N R 119.163 104.257 110.035 -3.480  7.079  -1.987 C29 OH6 23  
OH6 C30 C24 C 0 1 N N N 120.707 103.825 110.391 -4.344  5.817  -2.046 C30 OH6 24  
OH6 C31 C25 C 0 1 N N N 120.814 102.203 110.459 -5.444  6.001  -3.093 C31 OH6 25  
OH6 C32 C26 C 0 1 N N N 121.118 104.446 111.806 -3.471  4.619  -2.427 C32 OH6 26  
OH6 C33 C27 C 0 1 N N N 121.743 104.404 109.200 -4.979  5.570  -0.676 C33 OH6 27  
OH6 C43 C28 C 0 1 N N N 128.933 101.241 109.746 -8.435  -1.367 0.632  C43 OH6 28  
OH6 C44 C29 C 0 1 N N R 128.954 99.864  108.953 -8.341  -2.426 -0.467 C44 OH6 29  
OH6 C45 C30 C 0 1 N N R 129.083 100.166 107.210 -8.824  -3.802 0.058  C45 OH6 30  
OH6 C46 C31 C 0 1 N N R 128.415 99.183  106.618 -8.089  -4.785 -0.885 C46 OH6 31  
OH6 C47 C32 C 0 1 N N R 127.209 98.798  107.690 -6.910  -3.964 -1.443 C47 OH6 32  
OH6 C50 C33 C 0 1 Y N N 125.873 100.852 107.830 -4.849  -4.350 -0.039 C50 OH6 33  
OH6 C52 C34 C 0 1 Y N N 124.028 100.216 106.684 -3.856  -5.934 -1.137 C52 OH6 34  
OH6 C53 C35 C 0 1 Y N N 122.735 100.064 105.994 -3.029  -6.944 -1.657 C53 OH6 35  
OH6 C55 C36 C 0 1 Y N N 123.346 97.799  105.419 -4.527  -7.232 -3.389 C55 OH6 36  
OH6 C57 C37 C 0 1 Y N N 124.955 99.102  106.707 -5.040  -5.625 -1.828 C57 OH6 37  
OH6 N21 N1  N 0 1 N N N 113.180 107.032 111.585 3.069   4.185  -0.217 N21 OH6 38  
OH6 N26 N2  N 0 1 N N N 117.546 106.313 110.875 -1.326  6.103  -1.261 N26 OH6 39  
OH6 N49 N3  N 0 1 Y N N 126.089 99.539  107.429 -5.644  -4.622 -1.113 N49 OH6 40  
OH6 N51 N4  N 0 1 Y N N 124.626 101.282 107.387 -3.799  -5.118 -0.057 N51 OH6 41  
OH6 N54 N5  N 0 1 Y N N 122.439 98.851  105.382 -3.405  -7.557 -2.774 N54 OH6 42  
OH6 N56 N6  N 0 1 Y N N 124.571 97.914  106.062 -5.333  -6.293 -2.938 N56 OH6 43  
OH6 N58 N7  N 0 1 N N N 121.739 101.216 105.952 -1.850  -7.291 -1.021 N58 OH6 44  
OH6 O17 O1  O 0 1 N N N 106.955 110.059 111.164 7.293   1.499  -0.613 O17 OH6 45  
OH6 O23 O2  O 0 1 N N N 115.119 108.119 112.571 1.993   5.604  1.106  O23 OH6 46  
OH6 O28 O3  O 0 1 N N N 119.892 106.602 110.353 -2.449  7.443  0.105  O28 OH6 47  
OH6 O34 O4  O 0 1 N N N 122.935 105.092 109.884 -5.786  4.392  -0.731 O34 OH6 48  
OH6 O36 O5  O 0 1 N N N 125.431 106.295 109.649 -7.747  4.890  0.948  O36 OH6 49  
OH6 O37 O6  O 0 1 N N N 124.245 105.551 107.471 -5.682  3.633  1.674  O37 OH6 50  
OH6 O38 O7  O 0 1 N N N 125.352 103.597 109.080 -7.293  2.426  0.151  O38 OH6 51  
OH6 O40 O8  O 0 1 N N N 127.514 104.353 110.654 -9.463  1.648  1.415  O40 OH6 52  
OH6 O41 O9  O 0 1 N N N 127.967 103.851 108.148 -7.164  1.000  2.229  O41 OH6 53  
OH6 O42 O10 O 0 1 N N N 127.486 101.721 109.838 -7.996  -0.107 0.119  O42 OH6 54  
OH6 O48 O11 O 0 1 N N N 127.810 99.189  109.166 -6.963  -2.667 -0.825 O48 OH6 55  
OH6 O59 O12 O 0 1 N N N 129.362 97.941  106.397 -8.952  -5.204 -1.944 O59 OH6 56  
OH6 O60 O13 O 0 1 N N N 128.453 101.514 106.858 -8.424  -3.999 1.415  O60 OH6 57  
OH6 O62 O14 O 0 1 N N N 130.231 103.418 106.098 -10.369 -2.914 2.812  O62 OH6 58  
OH6 O63 O15 O 0 1 N N N 129.785 101.432 104.499 -10.349 -5.382 2.282  O63 OH6 59  
OH6 O64 O16 O 0 1 N N N 127.980 103.249 104.832 -8.671  -4.551 3.974  O64 OH6 60  
OH6 O65 O17 O 0 1 N N N 118.254 103.426 110.787 -4.290  8.193  -1.609 O65 OH6 61  
OH6 P35 P1  P 0 1 N N N 124.516 105.181 108.990 -6.607  3.831  0.535  P35 OH6 62  
OH6 P39 P2  P 0 1 N N N 127.124 103.421 109.430 -7.962  1.237  1.005  P39 OH6 63  
OH6 P61 P3  P 0 1 N N N 129.126 102.422 105.542 -9.472  -4.237 2.613  P61 OH6 64  
OH6 S18 S1  S 0 1 N N N 109.739 109.660 111.261 6.640   3.034  1.310  S18 OH6 65  
OH6 H1  H1  H 0 1 N N N 110.896 106.667 109.104 24.005  -0.717 2.412  H1  OH6 66  
OH6 H2  H2  H 0 1 N N N 110.841 107.471 107.499 23.273  -2.310 2.720  H2  OH6 67  
OH6 H3  H3  H 0 1 N N N 111.604 105.853 107.668 23.992  -1.954 1.132  H3  OH6 68  
OH6 H4  H4  H 0 1 N N N 113.424 106.864 109.125 21.530  -0.593 2.316  H4  OH6 69  
OH6 H5  H5  H 0 1 N N N 112.661 108.481 108.956 22.249  -0.237 0.728  H5  OH6 70  
OH6 H6  H6  H 0 1 N N N 114.549 107.082 107.088 21.844  -2.578 0.019  H6  OH6 71  
OH6 H7  H7  H 0 1 N N N 114.076 108.814 107.126 21.125  -2.935 1.608  H7  OH6 72  
OH6 H8  H8  H 0 1 N N N 112.317 106.595 105.823 19.382  -1.218 1.204  H8  OH6 73  
OH6 H9  H9  H 0 1 N N N 113.494 107.587 104.897 20.101  -0.862 -0.385 H9  OH6 74  
OH6 H10 H10 H 0 1 N N N 111.911 109.535 106.294 19.696  -3.203 -1.094 H10 OH6 75  
OH6 H11 H11 H 0 1 N N N 110.714 108.293 105.793 18.977  -3.559 0.495  H11 OH6 76  
OH6 H12 H12 H 0 1 N N N 112.734 109.447 103.729 17.234  -1.842 0.091  H12 OH6 77  
OH6 H13 H13 H 0 1 N N N 111.215 110.331 104.102 17.953  -1.486 -1.498 H13 OH6 78  
OH6 H14 H14 H 0 1 N N N 111.305 108.229 102.035 17.451  -4.010 -2.122 H14 OH6 79  
OH6 H15 H15 H 0 1 N N N 109.120 107.202 102.666 15.258  -4.509 -1.304 H15 OH6 80  
OH6 H16 H16 H 0 1 N N N 108.897 107.116 105.357 14.928  -3.152 0.939  H16 OH6 81  
OH6 H17 H17 H 0 1 N N N 109.715 108.714 105.422 15.720  -1.786 0.117  H17 OH6 82  
OH6 H18 H18 H 0 1 N N N 107.721 109.885 104.522 13.912  -1.759 -1.580 H18 OH6 83  
OH6 H19 H19 H 0 1 N N N 106.950 108.343 104.018 13.120  -3.125 -0.758 H19 OH6 84  
OH6 H20 H20 H 0 1 N N N 107.065 109.627 106.826 12.888  -1.755 1.295  H20 OH6 85  
OH6 H21 H21 H 0 1 N N N 105.701 108.767 106.035 13.679  -0.389 0.474  H21 OH6 86  
OH6 H22 H22 H 0 1 N N N 106.456 107.294 107.887 11.871  -0.362 -1.223 H22 OH6 87  
OH6 H23 H23 H 0 1 N N N 107.060 106.536 106.375 11.080  -1.728 -0.402 H23 OH6 88  
OH6 H24 H24 H 0 1 N N N 109.290 106.665 107.136 10.847  -0.358 1.652  H24 OH6 89  
OH6 H25 H25 H 0 1 N N N 109.131 108.430 107.431 11.639  1.008  0.830  H25 OH6 90  
OH6 H26 H26 H 0 1 N N N 108.762 106.090 109.447 9.831   1.035  -0.867 H26 OH6 91  
OH6 H27 H27 H 0 1 N N N 109.682 107.617 109.663 9.039   -0.331 -0.045 H27 OH6 92  
OH6 H28 H28 H 0 1 N N N 106.659 108.052 109.344 8.807   1.039  2.009  H28 OH6 93  
OH6 H29 H29 H 0 1 N N N 107.093 107.120 110.818 9.598   2.405  1.187  H29 OH6 94  
OH6 H30 H30 H 0 1 N N N 110.429 107.238 111.627 4.813   2.155  0.017  H30 OH6 95  
OH6 H31 H31 H 0 1 N N N 110.820 107.764 109.954 5.604   3.521  -0.805 H31 OH6 96  
OH6 H32 H32 H 0 1 N N N 112.843 109.016 110.721 3.839   3.718  1.677  H32 OH6 97  
OH6 H33 H33 H 0 1 N N N 112.360 108.872 112.445 4.630   5.084  0.855  H33 OH6 98  
OH6 H34 H34 H 0 1 N N N 114.758 104.829 112.465 1.210   5.439  -1.849 H34 OH6 99  
OH6 H35 H35 H 0 1 N N N 116.140 105.733 113.170 0.418   4.073  -1.027 H35 OH6 100 
OH6 H36 H36 H 0 1 N N N 115.723 105.460 110.072 -0.556  5.636  0.633  H36 OH6 101 
OH6 H37 H37 H 0 1 N N N 116.731 104.309 111.013 0.236   7.003  -0.189 H37 OH6 102 
OH6 H38 H38 H 0 1 N N N 119.008 104.135 108.953 -3.041  7.265  -2.967 H38 OH6 103 
OH6 H39 H39 H 0 1 N N N 120.137 101.823 111.238 -4.993  6.097  -4.081 H39 OH6 104 
OH6 H40 H40 H 0 1 N N N 120.530 101.776 109.486 -6.107  5.136  -3.079 H40 OH6 105 
OH6 H41 H41 H 0 1 N N N 121.848 101.914 110.699 -6.015  6.901  -2.866 H41 OH6 106 
OH6 H42 H42 H 0 1 N N N 120.440 104.067 112.584 -2.776  4.404  -1.616 H42 OH6 107 
OH6 H43 H43 H 0 1 N N N 122.151 104.156 112.047 -4.105  3.750  -2.602 H43 OH6 108 
OH6 H44 H44 H 0 1 N N N 121.046 105.543 111.760 -2.913  4.851  -3.334 H44 OH6 109 
OH6 H45 H45 H 0 1 N N N 121.211 105.128 108.565 -4.196  5.439  0.070  H45 OH6 110 
OH6 H46 H46 H 0 1 N N N 122.102 103.568 108.582 -5.601  6.423  -0.405 H46 OH6 111 
OH6 H47 H47 H 0 1 N N N 129.341 101.094 110.757 -9.469  -1.282 0.968  H47 OH6 112 
OH6 H48 H48 H 0 1 N N N 129.539 101.987 109.211 -7.804  -1.657 1.472  H48 OH6 113 
OH6 H49 H49 H 0 1 N N N 129.846 99.292  109.248 -8.917  -2.122 -1.342 H49 OH6 114 
OH6 H50 H50 H 0 1 N N N 130.154 100.174 106.960 -9.905  -3.900 -0.045 H50 OH6 115 
OH6 H51 H51 H 0 1 N N N 127.957 99.475  105.662 -7.722  -5.647 -0.327 H51 OH6 116 
OH6 H52 H52 H 0 1 N N N 127.029 97.714  107.650 -7.008  -3.863 -2.524 H52 OH6 117 
OH6 H53 H53 H 0 1 N N N 126.569 101.449 108.400 -5.058  -3.603 0.713  H53 OH6 118 
OH6 H54 H54 H 0 1 N N N 123.091 96.868  104.935 -4.795  -7.756 -4.294 H54 OH6 119 
OH6 H55 H55 H 0 1 N N N 112.777 106.171 111.274 3.084   3.678  -1.044 H55 OH6 120 
OH6 H56 H56 H 0 1 N N N 117.420 107.276 111.112 -1.310  5.596  -2.088 H56 OH6 121 
OH6 H57 H57 H 0 1 N N N 120.924 100.934 105.446 -1.586  -6.836 -0.206 H57 OH6 122 
OH6 H58 H58 H 0 1 N N N 121.481 101.468 106.885 -1.287  -7.990 -1.389 H58 OH6 123 
OH6 H59 H59 H 0 1 N N N 125.634 106.961 109.003 -8.390  5.069  0.248  H59 OH6 124 
OH6 H60 H60 H 0 1 N N N 128.172 104.980 110.378 -10.044 1.819  0.661  H60 OH6 125 
OH6 H61 H61 H 0 1 N N N 128.876 97.243  105.973 -8.542  -5.821 -2.565 H61 OH6 126 
OH6 H62 H62 H 0 1 N N N 131.068 103.221 105.694 -9.859  -2.123 3.031  H62 OH6 127 
OH6 H63 H63 H 0 1 N N N 127.917 102.986 103.921 -9.241  -4.705 4.740  H63 OH6 128 
OH6 H64 H64 H 0 1 N N N 117.359 103.672 110.585 -4.714  8.097  -0.745 H64 OH6 129 
# 
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 
OH6 C07 C08 DOUB N Z 1   
OH6 C07 C06 SING N N 2   
OH6 C08 C09 SING N N 3   
OH6 C06 C05 SING N N 4   
OH6 O63 P61 DOUB N N 5   
OH6 C10 C09 SING N N 6   
OH6 C10 C11 SING N N 7   
OH6 O64 P61 SING N N 8   
OH6 N54 C55 DOUB Y N 9   
OH6 N54 C53 SING Y N 10  
OH6 C55 N56 SING Y N 11  
OH6 P61 O62 SING N N 12  
OH6 P61 O60 SING N N 13  
OH6 C05 C04 SING N N 14  
OH6 C04 C03 SING N N 15  
OH6 N58 C53 SING N N 16  
OH6 C53 C52 DOUB Y N 17  
OH6 N56 C57 DOUB Y N 18  
OH6 C11 C12 SING N N 19  
OH6 O59 C46 SING N N 20  
OH6 C46 C45 SING N N 21  
OH6 C46 C47 SING N N 22  
OH6 C52 C57 SING Y N 23  
OH6 C52 N51 SING Y N 24  
OH6 C57 N49 SING Y N 25  
OH6 O60 C45 SING N N 26  
OH6 C12 C13 SING N N 27  
OH6 C03 C02 SING N N 28  
OH6 C45 C44 SING N N 29  
OH6 N51 C50 DOUB Y N 30  
OH6 N49 C47 SING N N 31  
OH6 N49 C50 SING Y N 32  
OH6 O37 P35 DOUB N N 33  
OH6 C13 C14 SING N N 34  
OH6 C47 O48 SING N N 35  
OH6 O41 P39 DOUB N N 36  
OH6 C01 C02 SING N N 37  
OH6 C44 O48 SING N N 38  
OH6 C44 C43 SING N N 39  
OH6 P35 O38 SING N N 40  
OH6 P35 O36 SING N N 41  
OH6 P35 O34 SING N N 42  
OH6 O38 P39 SING N N 43  
OH6 C33 O34 SING N N 44  
OH6 C33 C30 SING N N 45  
OH6 C14 C15 SING N N 46  
OH6 P39 O42 SING N N 47  
OH6 P39 O40 SING N N 48  
OH6 C43 O42 SING N N 49  
OH6 C29 C30 SING N N 50  
OH6 C29 C27 SING N N 51  
OH6 C29 O65 SING N N 52  
OH6 C15 C16 SING N N 53  
OH6 O28 C27 DOUB N N 54  
OH6 C30 C31 SING N N 55  
OH6 C30 C32 SING N N 56  
OH6 C27 N26 SING N N 57  
OH6 C16 O17 DOUB N N 58  
OH6 C16 S18 SING N N 59  
OH6 N26 C25 SING N N 60  
OH6 C25 C24 SING N N 61  
OH6 C19 S18 SING N N 62  
OH6 C19 C20 SING N N 63  
OH6 C20 N21 SING N N 64  
OH6 N21 C22 SING N N 65  
OH6 C22 C24 SING N N 66  
OH6 C22 O23 DOUB N N 67  
OH6 C01 H1  SING N N 68  
OH6 C01 H2  SING N N 69  
OH6 C01 H3  SING N N 70  
OH6 C02 H4  SING N N 71  
OH6 C02 H5  SING N N 72  
OH6 C03 H6  SING N N 73  
OH6 C03 H7  SING N N 74  
OH6 C04 H8  SING N N 75  
OH6 C04 H9  SING N N 76  
OH6 C05 H10 SING N N 77  
OH6 C05 H11 SING N N 78  
OH6 C06 H12 SING N N 79  
OH6 C06 H13 SING N N 80  
OH6 C07 H14 SING N N 81  
OH6 C08 H15 SING N N 82  
OH6 C09 H16 SING N N 83  
OH6 C09 H17 SING N N 84  
OH6 C10 H18 SING N N 85  
OH6 C10 H19 SING N N 86  
OH6 C11 H20 SING N N 87  
OH6 C11 H21 SING N N 88  
OH6 C12 H22 SING N N 89  
OH6 C12 H23 SING N N 90  
OH6 C13 H24 SING N N 91  
OH6 C13 H25 SING N N 92  
OH6 C14 H26 SING N N 93  
OH6 C14 H27 SING N N 94  
OH6 C15 H28 SING N N 95  
OH6 C15 H29 SING N N 96  
OH6 C19 H30 SING N N 97  
OH6 C19 H31 SING N N 98  
OH6 C20 H32 SING N N 99  
OH6 C20 H33 SING N N 100 
OH6 C24 H34 SING N N 101 
OH6 C24 H35 SING N N 102 
OH6 C25 H36 SING N N 103 
OH6 C25 H37 SING N N 104 
OH6 C29 H38 SING N N 105 
OH6 C31 H39 SING N N 106 
OH6 C31 H40 SING N N 107 
OH6 C31 H41 SING N N 108 
OH6 C32 H42 SING N N 109 
OH6 C32 H43 SING N N 110 
OH6 C32 H44 SING N N 111 
OH6 C33 H45 SING N N 112 
OH6 C33 H46 SING N N 113 
OH6 C43 H47 SING N N 114 
OH6 C43 H48 SING N N 115 
OH6 C44 H49 SING N N 116 
OH6 C45 H50 SING N N 117 
OH6 C46 H51 SING N N 118 
OH6 C47 H52 SING N N 119 
OH6 C50 H53 SING N N 120 
OH6 C55 H54 SING N N 121 
OH6 N21 H55 SING N N 122 
OH6 N26 H56 SING N N 123 
OH6 N58 H57 SING N N 124 
OH6 N58 H58 SING N N 125 
OH6 O36 H59 SING N N 126 
OH6 O40 H60 SING N N 127 
OH6 O59 H61 SING N N 128 
OH6 O62 H62 SING N N 129 
OH6 O64 H63 SING N N 130 
OH6 O65 H64 SING N N 131 
# 
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 
OH6 SMILES           ACDLabs              12.01 "CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O"                                                                                                                                                                                                                                                             
OH6 InChI            InChI                1.03  "InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31+,32+,36-/m1/s1" 
OH6 InChIKey         InChI                1.03  QBYOCCWNZAOZTL-SDUGNUESSA-N                                                                                                                                                                                                                                                                                                                                                  
OH6 SMILES_CANONICAL CACTVS               3.385 "CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"                                                                                                                                                                                                                                   
OH6 SMILES           CACTVS               3.385 "CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23"                                                                                                                                                                                                                                          
OH6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O"                                                                                                                                                                                                                                     
OH6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O"                                                                                                                                                                                                                                                               
# 
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 
OH6 "SYSTEMATIC NAME" ACDLabs              12.01 "S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-hexadec-9-enethioate (non-preferred name)" 
OH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{Z})-hexadec-9-enethioate"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OH6 "Create component" 2022-05-02 RCSB 
OH6 "Initial release"  2022-07-20 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      OH6 
_pdbx_chem_comp_synonyms.name         Palmitoleoyl-CoA 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
