data_A1L1A
# 
_chem_comp.id                                    A1L1A 
_chem_comp.name                                  phytanoyl-CoA 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H74 N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate; Phytanoyl-coenzyme A" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-25 
_chem_comp.pdbx_modified_date                    2024-09-13 
_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                        1062.049 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1A 
_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        8Z9X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1L1A C10 C1  C 0 1 N N N N N N 158.676 133.483 122.889 -16.054 -1.516 -0.002 C10 A1L1A 1   
A1L1A C13 C2  C 0 1 N N N N N N 158.093 133.730 125.582 -13.129 -2.063 -0.227 C13 A1L1A 2   
A1L1A C15 C3  C 0 1 N N N N N N 157.859 136.973 126.683 -11.498 0.385  -0.728 C15 A1L1A 3   
A1L1A C17 C4  C 0 1 N N R N N N 157.605 139.212 127.892 -9.255  1.444  -1.036 C17 A1L1A 4   
A1L1A C20 C5  C 0 1 N N N N N N 157.675 141.637 129.117 -7.128  2.701  -1.243 C20 A1L1A 5   
A1L1A C3P C6  C 0 1 N N N N N N 153.828 143.281 128.544 -3.536  4.634  -1.229 C3P A1L1A 6   
A1L1A C5P C7  C 0 1 N N N N N N 152.610 141.983 126.655 -1.366  5.380  -0.411 C5P A1L1A 7   
A1L1A C6P C8  C 0 1 N N N N N N 151.248 142.514 126.921 -0.289  5.412  0.643  C6P A1L1A 8   
A1L1A C01 C9  C 0 1 N N N N N N 159.368 128.451 116.915 -23.138 -2.674 2.675  C01 A1L1A 9   
A1L1A C02 C10 C 0 1 N N N N N N 160.587 129.318 116.629 -23.096 -3.599 1.458  C02 A1L1A 10  
A1L1A C03 C11 C 0 1 N N N N N N 160.725 129.511 115.114 -24.504 -3.742 0.876  C03 A1L1A 11  
A1L1A C04 C12 C 0 1 N N N N N N 160.752 130.579 117.495 -22.164 -3.006 0.398  C04 A1L1A 12  
A1L1A C05 C13 C 0 1 N N N N N N 160.432 130.468 118.993 -20.732 -2.980 0.936  C05 A1L1A 13  
A1L1A C06 C14 C 0 1 N N N N N N 160.512 131.796 119.785 -19.801 -2.386 -0.123 C06 A1L1A 14  
A1L1A C07 C15 C 0 1 N N R N N N 159.422 132.108 120.848 -18.369 -2.360 0.414  C07 A1L1A 15  
A1L1A C08 C16 C 0 1 N N N N N N 159.443 131.127 121.990 -17.878 -3.793 0.629  C08 A1L1A 16  
A1L1A C09 C17 C 0 1 N N N N N N 159.516 133.445 121.584 -17.459 -1.654 -0.593 C09 A1L1A 17  
A1L1A C11 C18 C 0 1 N N N N N N 158.442 134.920 123.410 -15.144 -0.811 -1.010 C11 A1L1A 18  
A1L1A C12 C19 C 0 1 N N R N N N 157.968 135.068 124.865 -13.740 -0.673 -0.419 C12 A1L1A 19  
A1L1A C14 C20 C 0 1 N N N N N N 158.687 136.214 125.621 -12.863 0.141  -1.373 C14 A1L1A 20  
A1L1A C16 C21 C 0 1 N N N N N N 158.574 138.157 127.346 -10.621 1.200  -1.681 C16 A1L1A 21  
A1L1A C18 C22 C 0 1 N N N N N N 156.346 138.488 128.339 -8.529  0.109  -0.859 C18 A1L1A 22  
A1L1A C19 C23 C 0 1 N N N N N N 158.183 140.165 128.979 -8.424  2.362  -1.934 C19 A1L1A 23  
A1L1A C2P C24 C 0 1 N N N N N N 155.075 143.182 129.408 -4.695  3.758  -0.748 C2P A1L1A 24  
A1L1A C7P C25 C 0 1 N N N N N N 150.507 142.636 125.619 0.869   6.289  0.162  C7P A1L1A 25  
A1L1A C9P C26 C 0 1 N N N N N N 149.038 140.932 124.444 3.040   7.035  0.981  C9P A1L1A 26  
A1L1A CAP C27 C 0 1 N N R N N N 148.004 141.749 123.727 4.066   7.158  2.077  CAP A1L1A 27  
A1L1A CBP C28 C 0 1 N N N N N N 146.533 141.636 123.991 4.824   5.836  2.217  CBP A1L1A 28  
A1L1A CEP C29 C 0 1 N N N N N N 146.152 142.871 124.840 5.953   6.001  3.236  CEP A1L1A 29  
A1L1A CDP C30 C 0 1 N N N N N N 145.997 140.316 124.545 3.862   4.746  2.695  CDP A1L1A 30  
A1L1A CCP C31 C 0 1 N N N N N N 146.041 141.680 122.571 5.413   5.439  0.862  CCP A1L1A 31  
A1L1A C5B C32 C 0 1 N N N N N N 146.734 141.461 117.501 9.790   -1.175 0.067  C5B A1L1A 32  
A1L1A C4B C33 C 0 1 N N R N N N 146.293 141.916 116.180 9.527   -2.403 0.941  C4B A1L1A 33  
A1L1A C3B C34 C 0 1 N N R N N N 144.899 142.520 116.024 10.544  -3.520 0.618  C3B A1L1A 34  
A1L1A C2B C35 C 0 1 N N S N N N 144.897 142.669 114.726 9.720   -4.822 0.729  C2B A1L1A 35  
A1L1A C1B C36 C 0 1 N N R N N N 145.763 141.441 114.182 8.302   -4.338 1.105  C1B A1L1A 36  
A1L1A C8A C37 C 0 1 Y N N N N N 143.679 140.342 114.466 6.670   -4.876 -0.743 C8A A1L1A 37  
A1L1A C5A C38 C 0 1 Y N N N N N 143.072 140.345 112.483 5.849   -6.768 -0.072 C5A A1L1A 38  
A1L1A C6A C39 C 0 1 Y N N N N N 142.469 140.157 111.247 5.174   -7.982 0.139  C6A A1L1A 39  
A1L1A C2A C40 C 0 1 Y N N N N N 144.277 141.118 110.251 6.349   -8.253 2.107  C2A A1L1A 40  
A1L1A C4A C41 C 0 1 Y N N N N N 144.296 140.934 112.538 6.790   -6.356 0.887  C4A A1L1A 41  
A1L1A N4P N1  N 0 1 N N N N N N 153.766 142.349 127.419 -2.490  4.665  -0.204 N4P A1L1A 42  
A1L1A N8P N2  N 0 1 N N N N N N 150.147 141.302 125.268 1.916   6.320  1.187  N8P A1L1A 43  
A1L1A N9A N3  N 0 1 Y N N N N N 144.663 140.770 113.744 7.289   -5.160 0.438  N9A A1L1A 44  
A1L1A N7A N4  N 0 1 Y N N N N N 142.701 140.002 113.705 5.823   -5.819 -1.039 N7A A1L1A 45  
A1L1A N1A N5  N 0 1 Y N N N N N 143.093 140.559 110.172 5.457   -8.681 1.233  N1A A1L1A 46  
A1L1A N3A N6  N 0 1 Y N N N N N 144.844 141.287 111.399 7.006   -7.123 1.950  N3A A1L1A 47  
A1L1A N6A N7  N 0 1 N N N N N N 141.183 139.538 111.182 4.236   -8.438 -0.771 N6A A1L1A 48  
A1L1A O21 O1  O 0 1 N N N N N N 158.259 142.457 129.715 -6.893  2.253  -0.140 O21 A1L1A 49  
A1L1A O5P O2  O 0 1 N N N N N N 152.720 141.219 125.803 -1.221  5.998  -1.444 O5P A1L1A 50  
A1L1A O9P O3  O 0 1 N N N N N N 148.928 139.826 124.308 3.225   7.579  -0.087 O9P A1L1A 51  
A1L1A O6A O4  O 0 1 N N N N N N 145.838 142.994 122.228 6.120   4.205  0.993  O6A A1L1A 52  
A1L1A O5A O5  O 0 1 N N N N N N 143.361 143.228 122.618 5.783   3.033  -1.336 O5A A1L1A 53  
A1L1A O4A O6  O 0 1 N N N N N N 144.425 144.499 120.817 7.825   4.436  -0.853 O4A A1L1A 54  
A1L1A O3A O7  O 0 1 N N N N N N 144.228 142.127 120.396 7.665   2.195  0.297  O3A A1L1A 55  
A1L1A O1A O8  O 0 1 N N N N N N 146.520 142.711 119.805 10.277  2.069  0.021  O1A A1L1A 56  
A1L1A O2A O9  O 0 1 N N N N N N 144.522 143.452 118.515 8.723   1.142  -1.739 O2A A1L1A 57  
A1L1A O5B O10 O 0 1 N N N N N N 145.616 141.185 118.208 8.891   -0.127 0.436  O5B A1L1A 58  
A1L1A O4B O11 O 0 1 N N N N N N 146.160 140.821 115.211 8.237   -2.974 0.630  O4B A1L1A 59  
A1L1A O2B O12 O 0 1 N N N N N N 143.800 143.193 113.936 9.701   -5.510 -0.523 O2B A1L1A 60  
A1L1A O3B O13 O 0 1 N N N N N N 143.809 141.907 116.636 11.057  -3.363 -0.706 O3B A1L1A 61  
A1L1A O7A O14 O 0 1 N N N N N N 142.177 143.502 117.542 13.442  -4.465 -0.595 O7A A1L1A 62  
A1L1A O8A O15 O 0 1 N N N N N N 141.228 141.486 116.803 12.819  -2.877 -2.596 O8A A1L1A 63  
A1L1A O9A O16 O 0 1 N N N N N N 142.129 142.958 115.082 13.123  -1.984 -0.255 O9A A1L1A 64  
A1L1A OAP O17 O 0 1 N N N N N N 148.304 143.056 123.358 4.986   8.202  1.753  OAP A1L1A 65  
A1L1A P2A P1  P 0 1 N N N N N N 144.409 143.237 121.542 6.869   3.488  -0.238 P2A A1L1A 66  
A1L1A P1A P2  P 0 1 N N N N N N 145.228 142.374 119.174 8.886   1.316  -0.278 P1A A1L1A 67  
A1L1A P3B P3  P 0 1 N N N N N N 142.304 142.465 116.491 12.621  -3.147 -1.021 P3B A1L1A 68  
A1L1A S1P S1  S 0 1 N N N N N N 156.188 142.272 128.355 -5.988  3.719  -2.014 S1P A1L1A 69  
A1L1A H1  H1  H 0 1 N N N N N N 157.699 133.017 122.692 -16.102 -0.932 0.916  H1  A1L1A 70  
A1L1A H2  H2  H 0 1 N N N N N N 159.205 132.910 123.664 -15.654 -2.506 0.217  H2  A1L1A 71  
A1L1A H3  H3  H 0 1 N N N N N N 157.753 133.838 126.623 -13.070 -2.570 -1.190 H3  A1L1A 72  
A1L1A H4  H4  H 0 1 N N N N N N 157.472 132.980 125.070 -12.128 -1.965 0.194  H4  A1L1A 73  
A1L1A H5  H5  H 0 1 N N N N N N 159.144 133.405 125.571 -13.753 -2.643 0.452  H5  A1L1A 74  
A1L1A H6  H6  H 0 1 N N N N N N 156.949 137.354 126.196 -11.629 0.935  0.204  H6  A1L1A 75  
A1L1A H7  H7  H 0 1 N N N N N N 157.320 139.848 127.041 -9.392  1.914  -0.062 H7  A1L1A 76  
A1L1A H8  H8  H 0 1 N N N N N N 153.775 144.303 128.141 -3.129  4.224  -2.152 H8  A1L1A 77  
A1L1A H9  H9  H 0 1 N N N N N N 151.324 143.503 127.396 -0.697  5.823  1.567  H9  A1L1A 78  
A1L1A H10 H10 H 0 1 N N N N N N 150.708 141.827 127.589 0.072   4.400  0.824  H10 A1L1A 79  
A1L1A H11 H11 H 0 1 N N N N N N 159.265 128.310 118.001 -22.135 -2.573 3.089  H11 A1L1A 80  
A1L1A H12 H12 H 0 1 N N N N N N 158.467 128.945 116.522 -23.507 -1.694 2.374  H12 A1L1A 81  
A1L1A H13 H13 H 0 1 N N N N N N 159.492 127.472 116.428 -23.801 -3.097 3.430  H13 A1L1A 82  
A1L1A H14 H14 H 0 1 N N N N N N 161.444 128.686 116.903 -22.726 -4.580 1.759  H14 A1L1A 83  
A1L1A H15 H15 H 0 1 N N N N N N 161.604 130.137 114.902 -24.874 -2.761 0.575  H15 A1L1A 84  
A1L1A H16 H16 H 0 1 N N N N N N 160.847 128.531 114.629 -24.474 -4.401 0.009  H16 A1L1A 85  
A1L1A H17 H17 H 0 1 N N N N N N 159.822 130.003 114.723 -25.167 -4.164 1.631  H17 A1L1A 86  
A1L1A H18 H18 H 0 1 N N N N N N 161.800 130.902 117.407 -22.203 -3.618 -0.503 H18 A1L1A 87  
A1L1A H19 H19 H 0 1 N N N N N N 159.411 130.073 119.094 -20.694 -2.368 1.837  H19 A1L1A 88  
A1L1A H20 H20 H 0 1 N N N N N N 161.481 131.802 120.306 -19.839 -2.998 -1.024 H20 A1L1A 89  
A1L1A H21 H21 H 0 1 N N N N N N 160.486 132.612 119.048 -20.119 -1.371 -0.359 H21 A1L1A 90  
A1L1A H22 H22 H 0 1 N N N N N N 158.440 132.053 120.355 -18.347 -1.822 1.363  H22 A1L1A 91  
A1L1A H23 H23 H 0 1 N N N N N N 158.657 131.389 122.713 -16.857 -3.774 1.012  H23 A1L1A 92  
A1L1A H24 H24 H 0 1 N N N N N N 159.264 130.112 121.605 -18.526 -4.296 1.346  H24 A1L1A 93  
A1L1A H25 H25 H 0 1 N N N N N N 160.424 131.163 122.486 -17.900 -4.330 -0.319 H25 A1L1A 94  
A1L1A H26 H26 H 0 1 N N N N N N 160.570 133.630 121.840 -17.859 -0.664 -0.813 H26 A1L1A 95  
A1L1A H27 H27 H 0 1 N N N N N N 159.157 134.240 120.913 -17.411 -2.239 -1.512 H27 A1L1A 96  
A1L1A H28 H28 H 0 1 N N N N N N 159.392 135.466 123.314 -15.097 -1.396 -1.929 H28 A1L1A 97  
A1L1A H29 H29 H 0 1 N N N N N N 157.683 135.387 122.765 -15.545 0.179  -1.230 H29 A1L1A 98  
A1L1A H30 H30 H 0 1 N N N N N N 156.899 135.324 124.834 -13.798 -0.165 0.543  H30 A1L1A 99  
A1L1A H31 H31 H 0 1 N N N N N N 159.562 135.781 126.128 -13.343 1.098  -1.580 H31 A1L1A 100 
A1L1A H32 H32 H 0 1 N N N N N N 159.184 137.777 128.179 -10.490 0.650  -2.613 H32 A1L1A 101 
A1L1A H33 H33 H 0 1 N N N N N N 159.228 138.634 126.601 -11.101 2.156  -1.888 H33 A1L1A 102 
A1L1A H34 H34 H 0 1 N N N N N N 155.625 139.217 128.738 -7.556  0.282  -0.400 H34 A1L1A 103 
A1L1A H35 H35 H 0 1 N N N N N N 155.900 137.964 127.481 -9.122  -0.545 -0.220 H35 A1L1A 104 
A1L1A H36 H36 H 0 1 N N N N N N 156.601 137.758 129.122 -8.392  -0.362 -1.833 H36 A1L1A 105 
A1L1A H37 H37 H 0 1 N N N N N N 158.000 139.680 129.949 -8.211  1.854  -2.875 H37 A1L1A 106 
A1L1A H38 H38 H 0 1 N N N N N N 159.266 140.225 128.798 -8.980  3.277  -2.132 H38 A1L1A 107 
A1L1A H39 H39 H 0 1 N N N N N N 154.872 142.636 130.341 -4.333  2.745  -0.567 H39 A1L1A 108 
A1L1A H40 H40 H 0 1 N N N N N N 155.476 144.178 129.646 -5.102  4.168  0.176  H40 A1L1A 109 
A1L1A H41 H41 H 0 1 N N N N N N 151.154 143.077 124.847 1.277   5.878  -0.761 H41 A1L1A 110 
A1L1A H42 H42 H 0 1 N N N N N N 149.608 143.258 125.743 0.508   7.301  -0.019 H42 A1L1A 111 
A1L1A H43 H43 H 0 1 N N N N N N 148.044 141.260 122.743 3.567   7.393  3.017  H43 A1L1A 112 
A1L1A H44 H44 H 0 1 N N N N N N 146.551 142.754 125.858 5.530   6.229  4.214  H44 A1L1A 113 
A1L1A H45 H45 H 0 1 N N N N N N 146.577 143.776 124.382 6.528   5.077  3.295  H45 A1L1A 114 
A1L1A H46 H46 H 0 1 N N N N N N 145.057 142.962 124.884 6.607   6.816  2.924  H46 A1L1A 115 
A1L1A H47 H47 H 0 1 N N N N N N 146.314 140.202 125.592 3.129   4.541  1.914  H47 A1L1A 116 
A1L1A H48 H48 H 0 1 N N N N N N 144.898 140.316 124.493 4.423   3.837  2.914  H48 A1L1A 117 
A1L1A H49 H49 H 0 1 N N N N N N 146.393 139.481 123.949 3.349   5.082  3.596  H49 A1L1A 118 
A1L1A H50 H50 H 0 1 N N N N N N 145.096 141.123 122.487 4.608   5.322  0.137  H50 A1L1A 119 
A1L1A H51 H51 H 0 1 N N N N N N 146.791 141.232 121.903 6.098   6.216  0.522  H51 A1L1A 120 
A1L1A H52 H52 H 0 1 N N N N N N 147.354 140.558 117.404 10.817  -0.840 0.211  H52 A1L1A 121 
A1L1A H53 H53 H 0 1 N N N N N N 147.313 142.251 118.001 9.635   -1.434 -0.980 H53 A1L1A 122 
A1L1A H54 H54 H 0 1 N N N N N N 147.023 142.643 115.794 9.579   -2.135 1.996  H54 A1L1A 123 
A1L1A H55 H55 H 0 1 N N N N N N 144.977 143.523 116.469 11.357  -3.517 1.344  H55 A1L1A 124 
A1L1A H56 H56 H 0 1 N N N N N N 145.633 143.476 114.599 10.124  -5.465 1.511  H56 A1L1A 125 
A1L1A H57 H57 H 0 1 N N N N N N 146.498 141.744 113.422 8.165   -4.368 2.186  H57 A1L1A 126 
A1L1A H58 H58 H 0 1 N N N N N N 143.679 140.280 115.544 6.852   -3.996 -1.342 H58 A1L1A 127 
A1L1A H59 H59 H 0 1 N N N N N N 144.781 141.439 109.351 6.549   -8.853 2.983  H59 A1L1A 128 
A1L1A H60 H60 H 0 1 N N N N N N 150.717 140.564 125.628 1.800   5.826  2.014  H60 A1L1A 129 
A1L1A H61 H61 H 0 1 N N N N N N 140.887 139.482 110.228 4.039   -7.918 -1.566 H61 A1L1A 130 
A1L1A H62 H62 H 0 1 N N N N N N 141.236 138.617 111.569 3.777   -9.278 -0.614 H62 A1L1A 131 
A1L1A H63 H63 H 0 1 N N N N N N 142.902 144.060 122.620 5.123   2.410  -1.002 H63 A1L1A 132 
A1L1A H64 H64 H 0 1 N N N N N N 146.704 143.634 119.677 10.450  2.216  0.961  H64 A1L1A 133 
A1L1A H65 H65 H 0 1 N N N N N N 142.989 143.109 114.424 9.197   -6.336 -0.511 H65 A1L1A 134 
A1L1A H66 H66 H 0 1 N N N N N N 141.999 144.343 117.138 13.166  -5.267 -1.058 H66 A1L1A 135 
A1L1A H67 H67 H 0 1 N N N N N N 140.663 141.384 116.046 13.740  -2.738 -2.858 H67 A1L1A 136 
A1L1A H68 H68 H 0 1 N N N N N N 149.236 143.132 123.190 5.468   8.060  0.926  H68 A1L1A 137 
A1L1A H69 H69 H 0 1 N N N N N N 157.581 136.259 127.472 -11.017 -0.571 -0.521 H69 A1L1A 138 
A1L1A H70 H70 H 0 1 N N N N N N 160.093 131.353 117.076 -22.483 -1.991 0.162  H70 A1L1A 139 
A1L1A H71 H71 H 0 1 N N N N N N 161.145 129.761 119.442 -20.414 -3.995 1.172  H71 A1L1A 140 
A1L1A H72 H72 H 0 1 N N N N N N 159.022 136.948 124.873 -12.732 -0.409 -2.305 H72 A1L1A 141 
A1L1A H73 H73 H 0 1 N N N N N N 152.955 143.095 129.187 -3.898  5.647  -1.410 H73 A1L1A 142 
A1L1A H74 H74 H 0 1 N N N N N N 154.628 141.918 127.152 -2.605  4.171  0.622  H74 A1L1A 143 
# 
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 
A1L1A N1A C2A DOUB Y N 1   
A1L1A N1A C6A SING Y N 2   
A1L1A C2A N3A SING Y N 3   
A1L1A N6A C6A SING N N 4   
A1L1A C6A C5A DOUB Y N 5   
A1L1A N3A C4A DOUB Y N 6   
A1L1A C5A C4A SING Y N 7   
A1L1A C5A N7A SING Y N 8   
A1L1A C4A N9A SING Y N 9   
A1L1A N7A C8A DOUB Y N 10  
A1L1A N9A C1B SING N N 11  
A1L1A N9A C8A SING Y N 12  
A1L1A O2B C2B SING N N 13  
A1L1A C1B C2B SING N N 14  
A1L1A C1B O4B SING N N 15  
A1L1A C2B C3B SING N N 16  
A1L1A O9A P3B DOUB N N 17  
A1L1A C03 C02 SING N N 18  
A1L1A O4B C4B SING N N 19  
A1L1A C3B C4B SING N N 20  
A1L1A C3B O3B SING N N 21  
A1L1A C4B C5B SING N N 22  
A1L1A P3B O3B SING N N 23  
A1L1A P3B O8A SING N N 24  
A1L1A P3B O7A SING N N 25  
A1L1A C02 C01 SING N N 26  
A1L1A C02 C04 SING N N 27  
A1L1A C04 C05 SING N N 28  
A1L1A C5B O5B SING N N 29  
A1L1A O5B P1A SING N N 30  
A1L1A O2A P1A DOUB N N 31  
A1L1A C05 C06 SING N N 32  
A1L1A P1A O1A SING N N 33  
A1L1A P1A O3A SING N N 34  
A1L1A C06 C07 SING N N 35  
A1L1A O3A P2A SING N N 36  
A1L1A O4A P2A DOUB N N 37  
A1L1A C07 C09 SING N N 38  
A1L1A C07 C08 SING N N 39  
A1L1A P2A O6A SING N N 40  
A1L1A P2A O5A SING N N 41  
A1L1A C09 C10 SING N N 42  
A1L1A O6A CCP SING N N 43  
A1L1A CCP CBP SING N N 44  
A1L1A C10 C11 SING N N 45  
A1L1A OAP CAP SING N N 46  
A1L1A C11 C12 SING N N 47  
A1L1A CAP CBP SING N N 48  
A1L1A CAP C9P SING N N 49  
A1L1A CBP CDP SING N N 50  
A1L1A CBP CEP SING N N 51  
A1L1A O9P C9P DOUB N N 52  
A1L1A C9P N8P SING N N 53  
A1L1A C12 C13 SING N N 54  
A1L1A C12 C14 SING N N 55  
A1L1A N8P C7P SING N N 56  
A1L1A C7P C6P SING N N 57  
A1L1A C14 C15 SING N N 58  
A1L1A O5P C5P DOUB N N 59  
A1L1A C5P C6P SING N N 60  
A1L1A C5P N4P SING N N 61  
A1L1A C15 C16 SING N N 62  
A1L1A C16 C17 SING N N 63  
A1L1A N4P C3P SING N N 64  
A1L1A C17 C18 SING N N 65  
A1L1A C17 C19 SING N N 66  
A1L1A S1P C20 SING N N 67  
A1L1A S1P C2P SING N N 68  
A1L1A C3P C2P SING N N 69  
A1L1A C19 C20 SING N N 70  
A1L1A C20 O21 DOUB N N 71  
A1L1A C10 H1  SING N N 72  
A1L1A C10 H2  SING N N 73  
A1L1A C13 H3  SING N N 74  
A1L1A C13 H4  SING N N 75  
A1L1A C13 H5  SING N N 76  
A1L1A C15 H6  SING N N 77  
A1L1A C17 H7  SING N N 78  
A1L1A C3P H8  SING N N 79  
A1L1A C6P H9  SING N N 80  
A1L1A C6P H10 SING N N 81  
A1L1A C01 H11 SING N N 82  
A1L1A C01 H12 SING N N 83  
A1L1A C01 H13 SING N N 84  
A1L1A C02 H14 SING N N 85  
A1L1A C03 H15 SING N N 86  
A1L1A C03 H16 SING N N 87  
A1L1A C03 H17 SING N N 88  
A1L1A C04 H18 SING N N 89  
A1L1A C05 H19 SING N N 90  
A1L1A C06 H20 SING N N 91  
A1L1A C06 H21 SING N N 92  
A1L1A C07 H22 SING N N 93  
A1L1A C08 H23 SING N N 94  
A1L1A C08 H24 SING N N 95  
A1L1A C08 H25 SING N N 96  
A1L1A C09 H26 SING N N 97  
A1L1A C09 H27 SING N N 98  
A1L1A C11 H28 SING N N 99  
A1L1A C11 H29 SING N N 100 
A1L1A C12 H30 SING N N 101 
A1L1A C14 H31 SING N N 102 
A1L1A C16 H32 SING N N 103 
A1L1A C16 H33 SING N N 104 
A1L1A C18 H34 SING N N 105 
A1L1A C18 H35 SING N N 106 
A1L1A C18 H36 SING N N 107 
A1L1A C19 H37 SING N N 108 
A1L1A C19 H38 SING N N 109 
A1L1A C2P H39 SING N N 110 
A1L1A C2P H40 SING N N 111 
A1L1A C7P H41 SING N N 112 
A1L1A C7P H42 SING N N 113 
A1L1A CAP H43 SING N N 114 
A1L1A CEP H44 SING N N 115 
A1L1A CEP H45 SING N N 116 
A1L1A CEP H46 SING N N 117 
A1L1A CDP H47 SING N N 118 
A1L1A CDP H48 SING N N 119 
A1L1A CDP H49 SING N N 120 
A1L1A CCP H50 SING N N 121 
A1L1A CCP H51 SING N N 122 
A1L1A C5B H52 SING N N 123 
A1L1A C5B H53 SING N N 124 
A1L1A C4B H54 SING N N 125 
A1L1A C3B H55 SING N N 126 
A1L1A C2B H56 SING N N 127 
A1L1A C1B H57 SING N N 128 
A1L1A C8A H58 SING N N 129 
A1L1A C2A H59 SING N N 130 
A1L1A N8P H60 SING N N 131 
A1L1A N6A H61 SING N N 132 
A1L1A N6A H62 SING N N 133 
A1L1A O5A H63 SING N N 134 
A1L1A O1A H64 SING N N 135 
A1L1A O2B H65 SING N N 136 
A1L1A O7A H66 SING N N 137 
A1L1A O8A H67 SING N N 138 
A1L1A OAP H68 SING N N 139 
A1L1A C15 H69 SING N N 140 
A1L1A C04 H70 SING N N 141 
A1L1A C05 H71 SING N N 142 
A1L1A C14 H72 SING N N 143 
A1L1A C3P H73 SING N N 144 
A1L1A N4P H74 SING N N 145 
# 
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 
A1L1A InChI            InChI                1.06  "InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29-,30-,34+,35+,36+,40-/m1/s1" 
A1L1A InChIKey         InChI                1.06  NRJQGHHZMSOUEN-SOYJUKJHSA-N                                                                                                                                                                                                                                                                                                                                                         
A1L1A SMILES_CANONICAL CACTVS               3.385 "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(=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"                                                                                                                                                                                                                 
A1L1A SMILES           CACTVS               3.385 "CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CC(=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"                                                                                                                                                                                                                             
A1L1A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CC(=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"                                                                                                                                                                                                                     
A1L1A SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=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"                                                                                                                                                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L1A 
_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        "~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{S},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] (3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecanethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L1A "Create component" 2024-04-25 PDBJ 
A1L1A "Initial release"  2024-09-18 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1L1A "S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S,7R,11R)-3,7,11,15-tetramethylhexadecanethioate" PDB    ? 
2 A1L1A "Phytanoyl-coenzyme A"                                                                                                                                                                                                                                     AUTHOR ? 
# 
