data_9NY
# 
_chem_comp.id                                    9NY 
_chem_comp.name                                  Hexacosanoyl-CoA 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C47 H86 N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "C26:0 Coenzyme A" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-14 
_chem_comp.pdbx_modified_date                    2023-12-08 
_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                        1146.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9NY 
_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        8IZD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
9NY C1  C4  C 0 1 Y N N N N N 152.167 181.343 160.160 -9.944  7.208  0.766  C1  9NY 1   
9NY C2  C5  C 0 1 Y N N N N N 152.465 182.548 160.655 -8.697  7.640  0.283  C2  9NY 2   
9NY C3  C6  C 0 1 Y N N N N N 151.726 183.141 161.586 -8.241  8.913  0.667  C3  9NY 3   
9NY C4  C8  C 0 1 Y N N N N N 153.929 182.028 159.170 -9.047  5.655  -0.516 C4  9NY 4   
9NY N1  N1  N 0 1 Y N N N N N 150.662 182.584 162.107 -9.009  9.646  1.466  N1  9NY 5   
9NY N2  N3  N 0 1 Y N N N N N 151.079 180.735 160.659 -10.642 8.013  1.561  N2  9NY 6   
9NY C5  C1* C 0 1 N N R N N N 153.349 179.799 158.219 -11.300 5.091  0.472  C5  9NY 7   
9NY C6  C2  C 0 1 Y N N N N N 150.299 181.352 161.647 -10.175 9.197  1.894  C6  9NY 8   
9NY C7  C2* C 0 1 N N R N N N 152.273 178.757 158.315 -12.436 5.441  -0.522 C7  9NY 9   
9NY C8  C3* C 0 1 N N S N N N 152.163 178.309 156.907 -13.234 4.116  -0.582 C8  9NY 10  
9NY C9  C4* C 0 1 N N R N N N 153.404 178.832 156.281 -12.232 3.050  -0.098 C9  9NY 11  
9NY C10 C5* C 0 1 N N N N N N 153.295 178.886 154.767 -12.042 1.985  -1.180 C10 9NY 12  
9NY C11 CBL C 0 1 N N N N N N 148.811 173.080 150.422 -8.449  -5.084 2.342  C11 9NY 13  
9NY C12 CBN C 0 1 N N N N N N 145.758 162.453 128.057 19.296  0.157  -0.518 C12 9NY 14  
9NY C13 CBO C 0 1 N N N N N N 145.875 163.663 129.033 17.922  0.169  0.156  C13 9NY 15  
9NY C14 CBP C 0 1 N N N N N N 144.392 162.157 127.475 20.266  1.025  0.286  C14 9NY 16  
9NY C15 CBQ C 0 1 N N N N N N 146.571 163.361 130.442 16.952  -0.698 -0.649 C15 9NY 17  
9NY C16 CBR C 0 1 N N N N N N 143.835 160.787 127.719 21.640  1.013  -0.388 C16 9NY 18  
9NY C17 CBS C 0 1 N N N N N N 148.120 163.741 130.666 15.578  -0.686 0.025  C17 9NY 19  
9NY C18 CBT C 0 1 N N N N N N 143.337 160.184 126.443 22.610  1.880  0.417  C18 9NY 20  
9NY C19 CBU C 0 1 N N N N N N 148.988 162.930 131.679 14.608  -1.553 -0.779 C19 9NY 21  
9NY C20 CBV C 0 1 N N N N N N 142.505 158.933 126.602 23.984  1.868  -0.257 C20 9NY 22  
9NY C21 CBW C 0 1 N N N N N N 148.876 163.483 133.063 13.234  -1.541 -0.105 C21 9NY 23  
9NY C22 CBX C 0 1 N N N N N N 141.714 158.776 125.390 24.954  2.735  0.547  C22 9NY 24  
9NY C23 CBY C 0 1 N N N N N N 150.171 163.326 133.803 12.264  -2.408 -0.910 C23 9NY 25  
9NY C24 CBZ C 0 1 N N N N N N 150.172 173.433 150.768 -8.765  -4.861 0.861  C24 9NY 26  
9NY C25 CCA C 0 1 N N R N N N 148.875 171.718 149.775 -8.095  -6.555 2.571  C25 9NY 27  
9NY C26 CCB C 0 1 N N N N N N 140.801 157.662 125.401 26.328  2.723  -0.127 C26 9NY 28  
9NY C27 CCC C 0 1 N N N N N N 150.034 163.860 135.253 10.890  -2.396 -0.235 C27 9NY 29  
9NY C28 CCD C 0 1 N N N N N N 140.398 157.595 123.987 27.298  3.590  0.678  C28 9NY 30  
9NY C29 CCE C 0 1 N N N N N N 151.388 164.174 135.986 9.920   -3.263 -1.040 C29 9NY 31  
9NY C30 CCF C 0 1 N N N N N N 148.205 172.997 151.781 -7.265  -4.205 2.748  C30 9NY 32  
9NY C31 CCG C 0 1 N N N N N N 148.052 174.097 149.680 -9.671  -4.716 3.185  C31 9NY 33  
9NY C32 CCH C 0 1 N N N N N N 139.406 156.534 123.873 28.671  3.578  0.004  C32 9NY 34  
9NY C33 CCI C 0 1 N N N N N N 151.173 165.084 137.240 8.546   -3.251 -0.366 C33 9NY 35  
9NY C34 CCJ C 0 1 N N N N N N 139.361 156.095 122.485 29.642  4.445  0.808  C34 9NY 36  
9NY C35 CCK C 0 1 N N N N N N 152.370 165.919 137.714 7.576   -4.118 -1.170 C35 9NY 37  
9NY C36 CCL C 0 1 N N N N N N 148.912 171.607 148.362 -6.982  -6.955 1.638  C36 9NY 38  
9NY C37 CCM C 0 1 N N N N N N 138.195 155.176 122.279 31.015  4.433  0.134  C37 9NY 39  
9NY C38 CCN C 0 1 N N N N N N 153.324 165.225 138.751 6.202   -4.106 -0.496 C38 9NY 40  
9NY C39 CCO C 0 1 N N N N N N 137.619 155.367 120.920 31.986  5.300  0.939  C39 9NY 41  
9NY C40 CCP C 0 1 N N N N N N 152.866 165.075 140.244 5.232   -4.973 -1.301 C40 9NY 42  
9NY C41 CCQ C 0 1 N N N N N N 149.303 170.138 146.509 -4.689  -6.754 0.837  C41 9NY 43  
9NY C42 CCR C 0 1 N N N N N N 136.143 155.322 120.870 33.360  5.288  0.265  C42 9NY 44  
9NY C43 CCS C 0 1 N N N N N N 149.966 168.709 146.442 -3.396  -6.048 1.251  C43 9NY 45  
9NY C44 CCT C 0 1 N N N N N N 153.674 165.725 141.435 3.879   -4.962 -0.637 C44 9NY 46  
9NY C45 CCU C 0 1 N N N N N N 150.784 168.388 145.216 -2.308  -6.370 0.260  C45 9NY 47  
9NY C46 CCV C 0 1 N N N N N N 151.368 165.590 143.202 1.277   -5.463 -0.127 C46 9NY 48  
9NY C47 CCW C 0 1 N N N N N N 151.041 167.112 143.235 -0.016  -6.169 -0.541 C47 9NY 49  
9NY N3  N6  N 0 1 N N N N N N 152.131 184.320 161.996 -7.021  9.391  0.223  N3  9NY 50  
9NY N4  N7  N 0 1 Y N N N N N 153.566 182.950 160.048 -8.203  6.645  -0.492 N4  9NY 51  
9NY N5  N9  N 0 1 Y N N N N N 153.080 181.006 159.204 -10.135 5.952  0.249  N5  9NY 52  
9NY N6  NBA N 0 1 N N N N N N 149.096 170.439 147.904 -5.747  -6.440 1.801  N6  9NY 53  
9NY N7  NBB N 0 1 N N N N N N 150.309 167.477 144.452 -1.074  -5.855 0.423  N7  9NY 54  
9NY O1  O2* O 0 1 N N N N N N 152.615 177.677 159.220 -13.248 6.503  -0.016 O1  9NY 55  
9NY O2  O3* O 0 1 N N N N N N 152.034 176.877 156.795 -14.366 4.174  0.287  O2  9NY 56  
9NY O3  O4* O 0 1 N N N N N N 153.403 180.073 156.783 -10.985 3.718  0.155  O3  9NY 57  
9NY O4  O5* O 0 1 N N N N N N 153.805 177.709 154.029 -11.190 0.950  -0.685 O4  9NY 58  
9NY O5  OAI O 0 1 N N N N N N 151.821 175.791 159.072 -16.069 2.478  -0.779 O5  9NY 59  
9NY O6  OAJ O 0 1 N N N N N N 149.805 176.650 157.933 -16.899 4.236  0.990  O6  9NY 60  
9NY O7  OAK O 0 1 N N N N N N 150.882 174.574 156.969 -16.157 4.942  -1.317 O7  9NY 61  
9NY O8  OAL O 0 1 N N N N N N 152.677 175.895 152.289 -9.921  -1.352 -0.647 O8  9NY 62  
9NY O9  OAM O 0 1 N N N N N N 154.456 175.672 153.696 -11.995 -1.018 -2.046 O9  9NY 63  
9NY O10 OAN O 0 1 N N N N N N 152.253 175.568 154.517 -9.884  0.134  -2.815 O10 9NY 64  
9NY O11 OAO O 0 1 N N N N N N 150.460 174.691 151.386 -9.095  -3.487 0.647  O11 9NY 65  
9NY O12 OAP O 0 1 N N N N N N 147.772 171.066 150.064 -9.244  -7.366 2.319  O12 9NY 66  
9NY O13 OAQ O 0 1 N N N N N N 152.560 174.424 150.714 -10.608 -3.672 -1.365 O13 9NY 67  
9NY O14 OAR O 0 1 N N N N N N 151.310 173.696 153.115 -8.212  -2.997 -1.781 O14 9NY 68  
9NY O15 OAS O 0 1 N N N N N N 148.806 172.534 147.681 -7.197  -7.741 0.740  O15 9NY 69  
9NY O16 OAT O 0 1 N N N N N N 154.554 166.515 141.223 3.708   -4.322 0.380  O16 9NY 70  
9NY O17 OAU O 0 1 N N N N N N 151.852 168.887 145.008 -2.544  -7.093 -0.685 O17 9NY 71  
9NY P1  PAB P 0 1 N N N N N N 151.105 175.855 157.642 -15.879 3.979  -0.228 P1  9NY 72  
9NY P2  PAC P 0 1 N N N N N N 153.184 176.227 153.632 -10.774 -0.337 -1.559 P2  9NY 73  
9NY P3  PAD P 0 1 N N N N N N 151.832 174.649 152.087 -9.484  -2.894 -0.799 P3  9NY 74  
9NY S1  SAA S 0 1 N N N N N N 153.176 165.249 143.296 2.584   -5.850 -1.318 S1  9NY 75  
9NY H1  H1  H 0 1 N N N N N N 154.789 182.096 158.521 -8.906  4.733  -1.061 H1  9NY 76  
9NY H2  H2  H 0 1 N N N N N N 154.300 179.337 158.524 -11.649 5.179  1.501  H2  9NY 77  
9NY H3  H3  H 0 1 N N N N N N 149.422 180.858 162.039 -10.767 9.826  2.543  H3  9NY 78  
9NY H4  H4  H 0 1 N N N N N N 151.331 179.231 158.629 -12.031 5.697  -1.501 H4  9NY 79  
9NY H5  H5  H 0 1 N N N N N N 151.293 178.796 156.441 -13.549 3.907  -1.604 H5  9NY 80  
9NY H6  H6  H 0 1 N N N N N N 154.279 178.238 156.584 -12.597 2.588  0.820  H6  9NY 81  
9NY H7  H7  H 0 1 N N N N N N 153.857 179.767 154.422 -13.010 1.562  -1.448 H7  9NY 82  
9NY H8  H8  H 0 1 N N N N N N 152.232 179.006 154.512 -11.587 2.439  -2.060 H8  9NY 83  
9NY H9  H9  H 0 1 N N N N N N 146.086 161.556 128.603 19.671  -0.865 -0.560 H9  9NY 84  
9NY H10 H10 H 0 1 N N N N N N 146.442 162.640 127.216 19.208  0.554  -1.530 H10 9NY 85  
9NY H11 H11 H 0 1 N N N N N N 146.460 164.447 128.529 18.010  -0.227 1.168  H11 9NY 86  
9NY H12 H12 H 0 1 N N N N N N 144.859 164.035 129.232 17.547  1.192  0.198  H12 9NY 87  
9NY H13 H13 H 0 1 N N N N N N 144.456 162.301 126.386 19.891  2.047  0.328  H13 9NY 88  
9NY H14 H14 H 0 1 N N N N N N 143.685 162.884 127.900 20.354  0.628  1.298  H14 9NY 89  
9NY H15 H15 H 0 1 N N N N N N 145.996 163.906 131.205 16.864  -0.301 -1.660 H15 9NY 90  
9NY H16 H16 H 0 1 N N N N N N 146.480 162.279 130.617 17.327  -1.720 -0.690 H16 9NY 91  
9NY H17 H17 H 0 1 N N N N N N 143.002 160.858 128.434 22.015  -0.010 -0.429 H17 9NY 92  
9NY H18 H18 H 0 1 N N N N N N 144.624 160.145 128.138 21.551  1.409  -1.399 H18 9NY 93  
9NY H19 H19 H 0 1 N N N N N N 148.612 163.654 129.686 15.667  -1.082 1.037  H19 9NY 94  
9NY H20 H20 H 0 1 N N N N N N 148.144 164.790 130.997 15.203  0.337  0.067  H20 9NY 95  
9NY H21 H21 H 0 1 N N N N N N 144.210 159.935 125.821 22.235  2.902  0.459  H21 9NY 96  
9NY H22 H22 H 0 1 N N N N N N 142.723 160.937 125.928 22.698  1.484  1.429  H22 9NY 97  
9NY H23 H23 H 0 1 N N N N N N 148.648 161.884 131.684 14.520  -1.157 -1.791 H23 9NY 98  
9NY H24 H24 H 0 1 N N N N N N 150.040 162.972 131.362 14.983  -2.575 -0.821 H24 9NY 99  
9NY H25 H25 H 0 1 N N N N N N 141.841 159.032 127.473 24.359  0.845  -0.299 H25 9NY 100 
9NY H26 H26 H 0 1 N N N N N N 143.161 158.061 126.738 23.895  2.264  -1.269 H26 9NY 101 
9NY H27 H27 H 0 1 N N N N N N 148.620 164.551 133.005 13.323  -1.937 0.907  H27 9NY 102 
9NY H28 H28 H 0 1 N N N N N N 148.084 162.945 133.604 12.859  -0.518 -0.063 H28 9NY 103 
9NY H29 H29 H 0 1 N N N N N N 142.406 158.642 124.545 24.579  3.757  0.589  H29 9NY 104 
9NY H30 H30 H 0 1 N N N N N N 141.129 159.696 125.242 25.042  2.339  1.559  H30 9NY 105 
9NY H31 H31 H 0 1 N N N N N N 150.444 162.261 133.833 12.176  -2.012 -1.921 H31 9NY 106 
9NY H32 H32 H 0 1 N N N N N N 150.957 163.891 133.281 12.639  -3.430 -0.951 H32 9NY 107 
9NY H33 H33 H 0 1 N N N N N N 150.535 172.654 151.454 -7.894  -5.123 0.260  H33 9NY 108 
9NY H34 H34 H 0 1 N N N N N N 150.753 173.400 149.835 -9.608  -5.487 0.572  H34 9NY 109 
9NY H35 H35 H 0 1 N N N N N N 149.747 171.194 150.193 -7.772  -6.694 3.603  H35 9NY 110 
9NY H36 H36 H 0 1 N N N N N N 139.938 157.857 126.055 26.703  1.700  -0.168 H36 9NY 111 
9NY H37 H37 H 0 1 N N N N N N 141.302 156.736 125.720 26.239  3.119  -1.138 H37 9NY 112 
9NY H38 H38 H 0 1 N N N N N N 149.444 164.787 135.219 10.979  -2.792 0.776  H38 9NY 113 
9NY H39 H39 H 0 1 N N N N N N 149.496 163.104 135.844 10.515  -1.373 -0.194 H39 9NY 114 
9NY H40 H40 H 0 1 N N N N N N 141.270 157.365 123.357 26.923  4.613  0.720  H40 9NY 115 
9NY H41 H41 H 0 1 N N N N N N 139.961 158.555 123.673 27.386  3.194  1.689  H41 9NY 116 
9NY H42 H42 H 0 1 N N N N N N 151.847 163.227 136.308 9.832   -2.867 -2.052 H42 9NY 117 
9NY H43 H43 H 0 1 N N N N N N 152.062 164.688 135.285 10.295  -4.286 -1.082 H43 9NY 118 
9NY H44 H44 H 0 1 N N N N N N 148.742 172.245 152.377 -7.555  -3.156 2.693  H44 9NY 119 
9NY H45 H45 H 0 1 N N N N N N 148.278 173.977 152.275 -6.966  -4.446 3.769  H45 9NY 120 
9NY H46 H46 H 0 1 N N N N N N 147.147 172.708 151.694 -6.428  -4.386 2.073  H46 9NY 121 
9NY H47 H47 H 0 1 N N N N N N 148.069 175.046 150.236 -10.497 -5.382 2.938  H47 9NY 122 
9NY H48 H48 H 0 1 N N N N N N 148.508 174.244 148.690 -9.426  -4.817 4.242  H48 9NY 123 
9NY H49 H49 H 0 1 N N N N N N 147.011 173.762 149.558 -9.960  -3.686 2.976  H49 9NY 124 
9NY H50 H50 H 0 1 N N N N N N 138.419 156.914 124.175 29.047  2.556  -0.038 H50 9NY 125 
9NY H51 H51 H 0 1 N N N N N N 139.688 155.691 124.521 28.583  3.974  -1.008 H51 9NY 126 
9NY H52 H52 H 0 1 N N N N N N 150.355 165.781 137.007 8.635   -3.647 0.646  H52 9NY 127 
9NY H53 H53 H 0 1 N N N N N N 150.873 164.433 138.074 8.171   -2.229 -0.324 H53 9NY 128 
9NY H54 H54 H 0 1 N N N N N N 140.292 155.563 122.240 29.267  5.468  0.850  H54 9NY 129 
9NY H55 H55 H 0 1 N N N N N N 139.255 156.971 121.828 29.730  4.049  1.820  H55 9NY 130 
9NY H56 H56 H 0 1 N N N N N N 152.968 166.182 136.829 7.488   -3.722 -2.182 H56 9NY 131 
9NY H57 H57 H 0 1 N N N N N N 151.978 166.836 138.178 7.951   -5.141 -1.212 H57 9NY 132 
9NY H58 H58 H 0 1 N N N N N N 137.424 155.393 123.033 31.391  3.411  0.093  H58 9NY 133 
9NY H59 H59 H 0 1 N N N N N N 138.531 154.134 122.387 30.927  4.829  -0.877 H59 9NY 134 
9NY H60 H60 H 0 1 N N N N N N 153.522 164.211 138.374 6.291   -4.502 0.515  H60 9NY 135 
9NY H61 H61 H 0 1 N N N N N N 154.260 165.802 138.760 5.827   -3.084 -0.455 H61 9NY 136 
9NY H62 H62 H 0 1 N N N N N N 138.010 154.573 120.266 31.611  6.323  0.980  H62 9NY 137 
9NY H63 H63 H 0 1 N N N N N N 137.946 156.347 120.542 32.074  4.904  1.950  H63 9NY 138 
9NY H64 H64 H 0 1 N N N N N N 151.849 165.491 140.298 5.144   -4.577 -2.312 H64 9NY 139 
9NY H65 H65 H 0 1 N N N N N N 152.831 163.995 140.449 5.607   -5.996 -1.343 H65 9NY 140 
9NY H66 H66 H 0 1 N N N N N N 149.970 170.886 146.056 -4.988  -6.412 -0.154 H66 9NY 141 
9NY H67 H67 H 0 1 N N N N N N 148.341 170.134 145.976 -4.524  -7.831 0.816  H67 9NY 142 
9NY H68 H68 H 0 1 N N N N N N 135.806 155.471 119.834 33.735  4.266  0.223  H68 9NY 143 
9NY H69 H69 H 0 1 N N N N N N 135.794 154.344 121.232 33.271  5.684  -0.747 H69 9NY 144 
9NY H70 H70 H 0 1 N N N N N N 135.730 156.117 121.508 34.051  5.906  0.838  H70 9NY 145 
9NY H71 H71 H 0 1 N N N N N N 149.158 167.965 146.505 -3.561  -4.971 1.273  H71 9NY 146 
9NY H72 H72 H 0 1 N N N N N N 150.626 168.609 147.316 -3.098  -6.389 2.242  H72 9NY 147 
9NY H73 H73 H 0 1 N N N N N N 150.874 165.105 144.057 1.112   -4.386 -0.106 H73 9NY 148 
9NY H74 H74 H 0 1 N N N N N N 150.978 165.167 142.265 1.576   -5.804 0.864  H74 9NY 149 
9NY H75 H75 H 0 1 N N N N N N 151.982 167.681 143.199 -0.315  -5.827 -1.532 H75 9NY 150 
9NY H76 H76 H 0 1 N N N N N N 150.426 167.365 142.359 0.149   -7.246 -0.562 H76 9NY 151 
9NY H77 H77 H 0 1 N N N N N N 151.516 184.654 162.710 -6.469  8.846  -0.359 H77 9NY 152 
9NY H78 H78 H 0 1 N N N N N N 153.058 184.245 162.363 -6.717  10.271 0.495  H78 9NY 153 
9NY H79 H79 H 0 1 N N N N N N 149.098 169.677 148.552 -5.559  -5.862 2.557  H79 9NY 154 
9NY H80 H80 H 0 1 N N N N N N 149.450 167.020 144.682 -0.885  -5.277 1.179  H80 9NY 155 
9NY H81 H81 H 0 1 N N N N N N 152.674 178.013 160.107 -12.769 7.331  0.125  H81 9NY 156 
9NY H82 H82 H 0 1 N N N N N N 152.009 174.886 159.292 -15.902 1.792  -0.117 H82 9NY 157 
9NY H83 H83 H 0 1 N N N N N N 149.056 176.159 157.617 -17.830 4.136  0.751  H83 9NY 158 
9NY H84 H84 H 0 1 N N N N N N 152.698 174.869 154.981 -9.067  0.589  -2.570 H84 9NY 159 
9NY H85 H85 H 0 1 N N N N N N 147.187 171.086 149.316 -9.587  -7.293 1.418  H85 9NY 160 
9NY H86 H86 H 0 1 N N N N N N 151.476 172.804 152.834 -7.436  -2.510 -1.471 H86 9NY 161 
# 
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 
9NY C42 C39 SING N N 1   
9NY C39 C37 SING N N 2   
9NY C37 C34 SING N N 3   
9NY C34 C32 SING N N 4   
9NY C32 C28 SING N N 5   
9NY C28 C26 SING N N 6   
9NY C22 C26 SING N N 7   
9NY C22 C20 SING N N 8   
9NY C18 C20 SING N N 9   
9NY C18 C16 SING N N 10  
9NY C14 C16 SING N N 11  
9NY C14 C12 SING N N 12  
9NY C12 C13 SING N N 13  
9NY C13 C15 SING N N 14  
9NY C15 C17 SING N N 15  
9NY C17 C19 SING N N 16  
9NY C19 C21 SING N N 17  
9NY C21 C23 SING N N 18  
9NY C23 C27 SING N N 19  
9NY C27 C29 SING N N 20  
9NY C29 C33 SING N N 21  
9NY C33 C35 SING N N 22  
9NY C35 C38 SING N N 23  
9NY C38 C40 SING N N 24  
9NY C40 C44 SING N N 25  
9NY O16 C44 DOUB N N 26  
9NY C44 S1  SING N N 27  
9NY C46 C47 SING N N 28  
9NY C46 S1  SING N N 29  
9NY C47 N7  SING N N 30  
9NY N7  C45 SING N N 31  
9NY O17 C45 DOUB N N 32  
9NY C45 C43 SING N N 33  
9NY C43 C41 SING N N 34  
9NY C41 N6  SING N N 35  
9NY O15 C36 DOUB N N 36  
9NY N6  C36 SING N N 37  
9NY C36 C25 SING N N 38  
9NY C31 C11 SING N N 39  
9NY C25 O12 SING N N 40  
9NY C25 C11 SING N N 41  
9NY C11 C24 SING N N 42  
9NY C11 C30 SING N N 43  
9NY O13 P3  DOUB N N 44  
9NY C24 O11 SING N N 45  
9NY O11 P3  SING N N 46  
9NY P3  O8  SING N N 47  
9NY P3  O14 SING N N 48  
9NY O8  P2  SING N N 49  
9NY P2  O9  DOUB N N 50  
9NY P2  O4  SING N N 51  
9NY P2  O10 SING N N 52  
9NY O4  C10 SING N N 53  
9NY C10 C9  SING N N 54  
9NY C9  O3  SING N N 55  
9NY C9  C8  SING N N 56  
9NY O3  C5  SING N N 57  
9NY O2  C8  SING N N 58  
9NY O2  P1  SING N N 59  
9NY C8  C7  SING N N 60  
9NY O7  P1  DOUB N N 61  
9NY P1  O6  SING N N 62  
9NY P1  O5  SING N N 63  
9NY C5  C7  SING N N 64  
9NY C5  N5  SING N N 65  
9NY C7  O1  SING N N 66  
9NY C4  N5  SING Y N 67  
9NY C4  N4  DOUB Y N 68  
9NY N5  C1  SING Y N 69  
9NY N4  C2  SING Y N 70  
9NY C1  C2  DOUB Y N 71  
9NY C1  N2  SING Y N 72  
9NY C2  C3  SING Y N 73  
9NY N2  C6  DOUB Y N 74  
9NY C3  N3  SING N N 75  
9NY C3  N1  DOUB Y N 76  
9NY C6  N1  SING Y N 77  
9NY C4  H1  SING N N 78  
9NY C5  H2  SING N N 79  
9NY C6  H3  SING N N 80  
9NY C7  H4  SING N N 81  
9NY C8  H5  SING N N 82  
9NY C9  H6  SING N N 83  
9NY C10 H7  SING N N 84  
9NY C10 H8  SING N N 85  
9NY C12 H9  SING N N 86  
9NY C12 H10 SING N N 87  
9NY C13 H11 SING N N 88  
9NY C13 H12 SING N N 89  
9NY C14 H13 SING N N 90  
9NY C14 H14 SING N N 91  
9NY C15 H15 SING N N 92  
9NY C15 H16 SING N N 93  
9NY C16 H17 SING N N 94  
9NY C16 H18 SING N N 95  
9NY C17 H19 SING N N 96  
9NY C17 H20 SING N N 97  
9NY C18 H21 SING N N 98  
9NY C18 H22 SING N N 99  
9NY C19 H23 SING N N 100 
9NY C19 H24 SING N N 101 
9NY C20 H25 SING N N 102 
9NY C20 H26 SING N N 103 
9NY C21 H27 SING N N 104 
9NY C21 H28 SING N N 105 
9NY C22 H29 SING N N 106 
9NY C22 H30 SING N N 107 
9NY C23 H31 SING N N 108 
9NY C23 H32 SING N N 109 
9NY C24 H33 SING N N 110 
9NY C24 H34 SING N N 111 
9NY C25 H35 SING N N 112 
9NY C26 H36 SING N N 113 
9NY C26 H37 SING N N 114 
9NY C27 H38 SING N N 115 
9NY C27 H39 SING N N 116 
9NY C28 H40 SING N N 117 
9NY C28 H41 SING N N 118 
9NY C29 H42 SING N N 119 
9NY C29 H43 SING N N 120 
9NY C30 H44 SING N N 121 
9NY C30 H45 SING N N 122 
9NY C30 H46 SING N N 123 
9NY C31 H47 SING N N 124 
9NY C31 H48 SING N N 125 
9NY C31 H49 SING N N 126 
9NY C32 H50 SING N N 127 
9NY C32 H51 SING N N 128 
9NY C33 H52 SING N N 129 
9NY C33 H53 SING N N 130 
9NY C34 H54 SING N N 131 
9NY C34 H55 SING N N 132 
9NY C35 H56 SING N N 133 
9NY C35 H57 SING N N 134 
9NY C37 H58 SING N N 135 
9NY C37 H59 SING N N 136 
9NY C38 H60 SING N N 137 
9NY C38 H61 SING N N 138 
9NY C39 H62 SING N N 139 
9NY C39 H63 SING N N 140 
9NY C40 H64 SING N N 141 
9NY C40 H65 SING N N 142 
9NY C41 H66 SING N N 143 
9NY C41 H67 SING N N 144 
9NY C42 H68 SING N N 145 
9NY C42 H69 SING N N 146 
9NY C42 H70 SING N N 147 
9NY C43 H71 SING N N 148 
9NY C43 H72 SING N N 149 
9NY C46 H73 SING N N 150 
9NY C46 H74 SING N N 151 
9NY C47 H75 SING N N 152 
9NY C47 H76 SING N N 153 
9NY N3  H77 SING N N 154 
9NY N3  H78 SING N N 155 
9NY N6  H79 SING N N 156 
9NY N7  H80 SING N N 157 
9NY O1  H81 SING N N 158 
9NY O5  H82 SING N N 159 
9NY O6  H83 SING N N 160 
9NY O10 H84 SING N N 161 
9NY O12 H85 SING N N 162 
9NY O14 H86 SING N N 163 
# 
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 
9NY InChI            InChI                1.06  "InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1" 
9NY InChIKey         InChI                1.06  FHLYYFPJDVYWQH-CPIGOPAHSA-N                                                                                                                                                                                                                                                                                                                                                               
9NY SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=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"                                                                                                                                                                                                                                        
9NY SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=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"                                                                                                                                                                                                                                              
9NY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=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"                                                                                                                                                                                                                                            
9NY SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCCCCCCCCCCCC(=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           9NY 
_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~{S},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] hexacosanethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9NY "Create component" 2023-04-14 PDBC 
9NY "Initial release"  2023-12-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      9NY 
_pdbx_chem_comp_synonyms.name         "C26:0 Coenzyme A" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
