data_MYA # _chem_comp.id MYA _chem_comp.name TETRADECANOYL-COA _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H62 N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms MYRISTOYL-COA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-04-23 _chem_comp.pdbx_modified_date 2023-09-23 _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 977.890 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYA _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 2WSA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MYA S1 S1 S 0 1 N N N 25.931 -5.021 7.527 9.031 2.316 -2.279 S1 MYA 1 MYA C2 C2 C 0 1 N N N 26.403 -5.310 9.256 7.683 2.631 -1.113 C2 MYA 2 MYA C3 C3 C 0 1 N N N 27.535 -6.375 9.289 6.516 3.293 -1.849 C3 MYA 3 MYA N4 N4 N 0 1 N N N 27.995 -6.677 10.655 5.425 3.548 -0.905 N4 MYA 4 MYA C5 C5 C 0 1 N N N 29.006 -6.155 11.343 4.286 4.128 -1.332 C5 MYA 5 MYA O5 O5 O 0 1 N N N 29.723 -5.280 10.851 4.164 4.439 -2.497 O5 MYA 6 MYA C6 C6 C 0 1 N N N 29.220 -6.724 12.741 3.164 4.391 -0.360 C6 MYA 7 MYA C7 C7 C 0 1 N N N 30.722 -6.786 13.116 1.997 5.052 -1.096 C7 MYA 8 MYA N8 N8 N 0 1 N N N 31.449 -7.643 12.186 0.906 5.307 -0.152 N8 MYA 9 MYA C9 C9 C 0 1 N N N 31.229 -8.954 12.004 -0.233 5.888 -0.579 C9 MYA 10 MYA O9 O9 O 0 1 N N N 30.363 -9.572 12.637 -0.320 6.284 -1.722 O9 MYA 11 MYA C10 C10 C 0 1 N N R 32.092 -9.654 10.993 -1.398 6.045 0.364 C10 MYA 12 MYA O10 O10 O 0 1 N N N 33.307 -8.923 10.783 -0.972 5.764 1.698 O10 MYA 13 MYA C11 C11 C 0 1 N N N 31.372 -9.936 9.660 -2.510 5.072 -0.032 C11 MYA 14 MYA C12 C12 C 0 1 N N N 32.335 -10.559 8.662 -3.629 5.126 1.009 C12 MYA 15 MYA C13 C13 C 0 1 N N N 30.827 -8.644 9.035 -3.068 5.466 -1.401 C13 MYA 16 MYA C14 C14 C 0 1 N N N 30.193 -10.892 9.887 -1.944 3.652 -0.101 C14 MYA 17 MYA N1A N1A N 0 1 Y N N 28.640 -7.651 4.333 -5.244 -7.947 -1.382 N1A MYA 18 MYA O1A O1A O 0 1 N N N 33.769 -14.627 7.859 -9.488 2.788 1.250 O1A MYA 19 MYA P1A P1A P 0 1 N N N 34.846 -13.786 7.223 -8.126 1.944 1.400 P1A MYA 20 MYA C1X C1X C 0 1 N N R 33.064 -10.129 3.518 -7.910 -3.556 -0.614 C1X MYA 21 MYA C2A C2A C 0 1 Y N N 28.921 -8.557 3.376 -6.104 -7.352 -2.188 C2A MYA 22 MYA O2A O2A O 0 1 N N N 36.271 -14.289 7.088 -7.914 1.598 2.823 O2A MYA 23 MYA P2A P2A P 0 1 N N N 34.511 -11.846 9.316 -6.006 4.012 1.511 P2A MYA 24 MYA C2M C2M C 0 1 N N N 24.821 -6.246 7.250 10.172 1.595 -1.227 C2M MYA 25 MYA O2M O2M O 0 1 N N N 24.362 -6.902 8.197 9.906 1.447 -0.052 O2M MYA 26 MYA C2X C2X C 0 1 N N R 34.497 -9.746 3.181 -9.350 -3.990 -0.260 C2X MYA 27 MYA O2X O2X O 0 1 N N N 34.488 -8.800 2.082 -9.951 -4.674 -1.360 O2X MYA 28 MYA N3A N3A N 0 1 Y N N 30.135 -9.125 3.292 -6.715 -6.231 -1.866 N3A MYA 29 MYA O3A O3A O 0 1 N N N 34.963 -12.263 7.838 -6.887 2.826 0.872 O3A MYA 30 MYA C3M C3M C 0 1 N N N 24.401 -6.555 5.851 11.508 1.144 -1.759 C3M MYA 31 MYA C3X C3X C 0 1 N N S 35.004 -11.146 2.839 -10.084 -2.660 0.022 C3X MYA 32 MYA O3X O3X O 0 1 N N N 34.637 -11.497 1.519 -11.163 -2.480 -0.898 O3X MYA 33 MYA P3X P3X P 0 1 N N N 35.707 -11.348 0.319 -12.693 -2.300 -0.430 P3X MYA 34 MYA C4A C4A C 0 1 Y N N 31.102 -8.776 4.189 -6.485 -5.646 -0.695 C4A MYA 35 MYA O4A O4A O 0 1 N N N 35.114 -10.481 9.500 -5.640 3.661 2.901 O4A MYA 36 MYA C4M C4M C 0 1 N N N 25.053 -7.900 5.444 12.333 0.539 -0.621 C4M MYA 37 MYA C4X C4X C 0 1 N N R 34.261 -12.116 3.740 -9.002 -1.580 -0.196 C4X MYA 38 MYA O4X O4X O 0 1 N N N 33.083 -11.378 4.191 -7.748 -2.266 0.015 O4X MYA 39 MYA C5A C5A C 0 1 Y N N 30.834 -7.834 5.195 -5.578 -6.241 0.198 C5A MYA 40 MYA O5A O5A O 0 1 N N N 34.794 -12.872 10.318 -6.861 5.377 1.509 O5A MYA 41 MYA C5M C5M C 0 1 N N N 24.822 -8.253 3.971 13.689 0.081 -1.161 C5M MYA 42 MYA C5X C5X C 0 1 N N N 35.132 -12.487 4.928 -9.167 -0.448 0.821 C5X MYA 43 MYA O5X O5X O 0 1 N N N 34.422 -13.410 5.748 -8.232 0.593 0.530 O5X MYA 44 MYA C6A C6A C 0 1 Y N N 29.541 -7.272 5.256 -4.951 -7.437 -0.191 C6A MYA 45 MYA N6A N6A N 0 1 N N N 29.182 -6.341 6.197 -4.049 -8.068 0.648 N6A MYA 46 MYA O6A O6A O 0 1 N N N 32.897 -11.716 9.277 -4.668 4.216 0.639 O6A MYA 47 MYA C6M C6M C 0 1 N N N 25.429 -9.628 3.682 14.513 -0.524 -0.023 C6M MYA 48 MYA N7A N7A N 0 1 Y N N 31.963 -7.689 5.937 -5.529 -5.454 1.300 N7A MYA 49 MYA O7A O7A O 0 1 N N N 36.961 -12.228 0.720 -12.844 -0.928 0.397 O7A MYA 50 MYA C7M C7M C 0 1 N N N 25.309 -10.045 2.199 15.869 -0.982 -0.563 C7M MYA 51 MYA C8A C8A C 0 1 Y N N 32.908 -8.508 5.428 -6.328 -4.439 1.143 C8A MYA 52 MYA O8A O8A O 0 1 N N N 36.041 -9.808 0.223 -13.648 -2.253 -1.726 O8A MYA 53 MYA C8M C8M C 0 1 N N N 23.845 -10.366 1.864 16.694 -1.586 0.575 C8M MYA 54 MYA N9A N9A N 0 1 Y N N 32.380 -9.147 4.355 -6.941 -4.512 -0.072 N9A MYA 55 MYA O9A O9A O 0 1 N N N 34.993 -11.624 -1.052 -13.083 -3.440 0.429 O9A MYA 56 MYA C9M C9M C 0 1 N N N 23.628 -10.924 0.430 18.050 -2.045 0.034 C9M MYA 57 MYA CAM CAM C 0 1 N N N 22.159 -11.294 0.105 18.875 -2.649 1.172 CAM MYA 58 MYA CBM CBM C 0 1 N N N 21.915 -12.730 0.534 20.231 -3.107 0.632 CBM MYA 59 MYA CCM CCM C 0 1 N N N 20.468 -13.171 0.242 21.055 -3.712 1.770 CCM MYA 60 MYA CDM CDM C 0 1 N N N 20.163 -13.240 -1.257 22.412 -4.170 1.230 CDM MYA 61 MYA CEM CEM C 0 1 N N N 18.734 -13.763 -1.513 23.236 -4.775 2.368 CEM MYA 62 MYA CFM CFM C 0 1 N N N 18.470 -13.854 -3.018 24.592 -5.233 1.827 CFM MYA 63 MYA H2 H2 H 0 1 N N N 26.763 -4.372 9.704 7.351 1.689 -0.678 H2 MYA 64 MYA H2A H2A H 0 1 N N N 25.533 -5.676 9.822 8.035 3.293 -0.321 H2A MYA 65 MYA H3 H3 H 0 1 N N N 27.159 -7.302 8.832 6.848 4.235 -2.284 H3 MYA 66 MYA H3A H3A H 0 1 N N N 28.389 -5.999 8.706 6.164 2.631 -2.640 H3A MYA 67 MYA HN4 HN4 H 0 1 N N N 27.469 -7.378 11.136 5.522 3.299 0.028 HN4 MYA 68 MYA H6 H6 H 0 1 N N N 28.698 -6.085 13.469 2.832 3.448 0.075 H6 MYA 69 MYA H6A H6A H 0 1 N N N 28.802 -7.741 12.779 3.516 5.052 0.431 H6A MYA 70 MYA H7 H7 H 0 1 N N N 31.146 -5.772 13.079 2.329 5.995 -1.531 H7 MYA 71 MYA H7A H7A H 0 1 N N N 30.824 -7.189 14.134 1.645 4.391 -1.888 H7A MYA 72 MYA HN8 HN8 H 0 1 N N N 32.171 -7.219 11.639 1.004 5.058 0.780 HN8 MYA 73 MYA H10 H10 H 0 1 N N N 32.357 -10.633 11.419 -1.773 7.067 0.310 H10 MYA 74 MYA HO10 HO10 H 0 0 N N N 33.936 -9.475 10.333 -0.625 4.870 1.820 HO10 MYA 75 MYA H12 H12 H 0 1 N N N 31.796 -10.844 7.747 -3.231 4.845 1.985 H12 MYA 76 MYA H12A H12A H 0 0 N N N 33.131 -9.843 8.410 -4.032 6.137 1.058 H12A MYA 77 MYA H13 H13 H 0 1 N N N 30.320 -8.880 8.088 -2.290 5.353 -2.157 H13 MYA 78 MYA H13A H13A H 0 0 N N N 30.111 -8.176 9.727 -3.911 4.821 -1.649 H13A MYA 79 MYA H13B H13B H 0 0 N N N 31.659 -7.950 8.843 -3.400 6.503 -1.374 H13B MYA 80 MYA H14 H14 H 0 1 N N N 29.688 -11.085 8.929 -1.546 3.372 0.874 H14 MYA 81 MYA H14A H14A H 0 0 N N N 30.565 -11.840 10.303 -2.737 2.959 -0.383 H14A MYA 82 MYA H14B H14B H 0 0 N N N 29.482 -10.436 10.591 -1.147 3.614 -0.843 H14B MYA 83 MYA HO1A HO1A H 0 0 N N N 34.136 -15.460 8.132 -9.691 3.049 0.341 HO1A MYA 84 MYA H1X H1X H 0 1 N N N 32.510 -10.234 2.573 -7.793 -3.469 -1.694 H1X MYA 85 MYA H2AA H2AA H 0 0 N N N 28.157 -8.831 2.664 -6.313 -7.801 -3.148 H2AA MYA 86 MYA H2X H2X H 0 1 N N N 35.016 -9.347 4.065 -9.351 -4.622 0.628 H2X MYA 87 MYA HO2X HO2X H 0 0 N N N 35.380 -8.556 1.866 -9.493 -5.486 -1.617 HO2X MYA 88 MYA H3M H3M H 0 1 N N N 23.305 -6.640 5.800 11.355 0.394 -2.535 H3M MYA 89 MYA H3MA H3MA H 0 0 N N N 24.739 -5.756 5.174 12.039 1.998 -2.178 H3MA MYA 90 MYA H3X H3X H 0 1 N N N 36.089 -11.215 3.003 -10.448 -2.635 1.049 H3X MYA 91 MYA H4M H4M H 0 1 N N N 26.136 -7.833 5.623 12.485 1.289 0.155 H4M MYA 92 MYA H4MA H4MA H 0 0 N N N 24.627 -8.700 6.068 11.801 -0.315 -0.201 H4MA MYA 93 MYA H4X H4X H 0 1 N N N 33.975 -13.018 3.179 -9.054 -1.189 -1.212 H4X MYA 94 MYA HO5A HO5A H 0 0 N N N 35.357 -12.510 10.992 -7.136 5.667 0.628 HO5A MYA 95 MYA H5M H5M H 0 1 N N N 23.742 -8.277 3.763 13.536 -0.669 -1.937 H5M MYA 96 MYA H5MA H5MA H 0 0 N N N 25.302 -7.497 3.332 14.220 0.935 -1.581 H5MA MYA 97 MYA H5X H5X H 0 1 N N N 36.064 -12.950 4.572 -10.181 -0.053 0.762 H5X MYA 98 MYA H5XA H5XA H 0 0 N N N 35.369 -11.583 5.509 -8.983 -0.831 1.824 H5XA MYA 99 MYA HN6A HN6A H 0 0 N N N 28.234 -6.062 6.046 -3.622 -8.893 0.368 HN6A MYA 100 MYA HN6B HN6B H 0 0 N N N 29.271 -6.739 7.110 -3.843 -7.686 1.515 HN6B MYA 101 MYA H6M H6M H 0 1 N N N 26.495 -9.604 3.954 14.666 0.226 0.753 H6M MYA 102 MYA H6MA H6MA H 0 0 N N N 24.910 -10.376 4.299 13.982 -1.378 0.396 H6MA MYA 103 MYA HO7A HO7A H 0 0 N N N 37.139 -12.859 0.032 -12.604 -0.137 -0.105 HO7A MYA 104 MYA H7M H7M H 0 1 N N N 25.658 -9.221 1.559 15.717 -1.732 -1.340 H7M MYA 105 MYA H7MA H7MA H 0 0 N N N 25.928 -10.936 2.019 16.401 -0.127 -0.983 H7MA MYA 106 MYA H8A H8A H 0 1 N N N 33.911 -8.633 5.809 -6.483 -3.654 1.869 H8A MYA 107 MYA HO8A HO8A H 0 0 N N N 35.733 -9.468 -0.609 -14.587 -2.147 -1.519 HO8A MYA 108 MYA H8M H8M H 0 1 N N N 23.482 -11.114 2.584 16.847 -0.836 1.351 H8M MYA 109 MYA H8MA H8MA H 0 0 N N N 23.257 -9.442 1.968 16.163 -2.441 0.994 H8MA MYA 110 MYA H9M H9M H 0 1 N N N 23.958 -10.161 -0.290 17.897 -2.794 -0.742 H9M MYA 111 MYA H9MA H9MA H 0 0 N N N 24.244 -11.828 0.315 18.581 -1.190 -0.385 H9MA MYA 112 MYA HAM HAM H 0 1 N N N 21.479 -10.624 0.650 19.027 -1.899 1.949 HAM MYA 113 MYA HAMA HAMA H 0 0 N N N 21.982 -11.195 -0.976 18.343 -3.503 1.592 HAMA MYA 114 MYA HBM HBM H 0 1 N N N 22.606 -13.388 -0.013 20.078 -3.857 -0.144 HBM MYA 115 MYA HBMA HBMA H 0 0 N N N 22.104 -12.817 1.614 20.762 -2.253 0.213 HBMA MYA 116 MYA HCM HCM H 0 1 N N N 20.308 -14.167 0.680 21.208 -2.962 2.546 HCM MYA 117 MYA HCMA HCMA H 0 0 N N N 19.780 -12.451 0.709 20.524 -4.566 2.190 HCMA MYA 118 MYA HDM HDM H 0 1 N N N 20.259 -12.233 -1.689 22.259 -4.920 0.454 HDM MYA 119 MYA HDMA HDMA H 0 0 N N N 20.884 -13.916 -1.739 22.943 -3.316 0.810 HDMA MYA 120 MYA HEM HEM H 0 1 N N N 18.626 -14.761 -1.063 23.389 -4.025 3.144 HEM MYA 121 MYA HEMA HEMA H 0 0 N N N 18.007 -13.075 -1.057 22.705 -5.629 2.787 HEMA MYA 122 MYA HFM HFM H 0 1 N N N 17.450 -14.227 -3.190 24.440 -5.983 1.051 HFM MYA 123 MYA HFMA HFMA H 0 0 N N N 18.576 -12.857 -3.470 25.124 -4.379 1.408 HFMA MYA 124 MYA HFMB HFMB H 0 0 N N N 19.195 -14.543 -3.476 25.180 -5.664 2.638 HFMB MYA 125 # 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 MYA C2M S1 SING N N 1 MYA S1 C2 SING N N 2 MYA C2 C3 SING N N 3 MYA C2 H2 SING N N 4 MYA C2 H2A SING N N 5 MYA C3 N4 SING N N 6 MYA C3 H3 SING N N 7 MYA C3 H3A SING N N 8 MYA N4 C5 SING N N 9 MYA N4 HN4 SING N N 10 MYA O5 C5 DOUB N N 11 MYA C5 C6 SING N N 12 MYA C6 C7 SING N N 13 MYA C6 H6 SING N N 14 MYA C6 H6A SING N N 15 MYA N8 C7 SING N N 16 MYA C7 H7 SING N N 17 MYA C7 H7A SING N N 18 MYA C9 N8 SING N N 19 MYA N8 HN8 SING N N 20 MYA C10 C9 SING N N 21 MYA C9 O9 DOUB N N 22 MYA C11 C10 SING N N 23 MYA O10 C10 SING N N 24 MYA C10 H10 SING N N 25 MYA O10 HO10 SING N N 26 MYA C12 C11 SING N N 27 MYA C13 C11 SING N N 28 MYA C11 C14 SING N N 29 MYA C12 O6A SING N N 30 MYA C12 H12 SING N N 31 MYA C12 H12A SING N N 32 MYA C13 H13 SING N N 33 MYA C13 H13A SING N N 34 MYA C13 H13B SING N N 35 MYA C14 H14 SING N N 36 MYA C14 H14A SING N N 37 MYA C14 H14B SING N N 38 MYA C2A N1A DOUB Y N 39 MYA N1A C6A SING Y N 40 MYA P1A O1A SING N N 41 MYA O1A HO1A SING N N 42 MYA O5X P1A SING N N 43 MYA O2A P1A DOUB N N 44 MYA P1A O3A SING N N 45 MYA C2X C1X SING N N 46 MYA C1X O4X SING N N 47 MYA C1X N9A SING N N 48 MYA C1X H1X SING N N 49 MYA N3A C2A SING Y N 50 MYA C2A H2AA SING N N 51 MYA O3A P2A SING N N 52 MYA O6A P2A SING N N 53 MYA P2A O4A DOUB N N 54 MYA P2A O5A SING N N 55 MYA C3M C2M SING N N 56 MYA C2M O2M DOUB N N 57 MYA O2X C2X SING N N 58 MYA C3X C2X SING N N 59 MYA C2X H2X SING N N 60 MYA O2X HO2X SING N N 61 MYA N3A C4A DOUB Y N 62 MYA C4M C3M SING N N 63 MYA C3M H3M SING N N 64 MYA C3M H3MA SING N N 65 MYA O3X C3X SING N N 66 MYA C3X C4X SING N N 67 MYA C3X H3X SING N N 68 MYA P3X O3X SING N N 69 MYA O9A P3X DOUB N N 70 MYA O8A P3X SING N N 71 MYA P3X O7A SING N N 72 MYA C4A N9A SING Y N 73 MYA C4A C5A SING Y N 74 MYA C5M C4M SING N N 75 MYA C4M H4M SING N N 76 MYA C4M H4MA SING N N 77 MYA C4X O4X SING N N 78 MYA C4X C5X SING N N 79 MYA C4X H4X SING N N 80 MYA C5A C6A DOUB Y N 81 MYA C5A N7A SING Y N 82 MYA O5A HO5A SING N N 83 MYA C6M C5M SING N N 84 MYA C5M H5M SING N N 85 MYA C5M H5MA SING N N 86 MYA C5X O5X SING N N 87 MYA C5X H5X SING N N 88 MYA C5X H5XA SING N N 89 MYA C6A N6A SING N N 90 MYA N6A HN6A SING N N 91 MYA N6A HN6B SING N N 92 MYA C7M C6M SING N N 93 MYA C6M H6M SING N N 94 MYA C6M H6MA SING N N 95 MYA C8A N7A DOUB Y N 96 MYA O7A HO7A SING N N 97 MYA C8M C7M SING N N 98 MYA C7M H7M SING N N 99 MYA C7M H7MA SING N N 100 MYA N9A C8A SING Y N 101 MYA C8A H8A SING N N 102 MYA O8A HO8A SING N N 103 MYA C9M C8M SING N N 104 MYA C8M H8M SING N N 105 MYA C8M H8MA SING N N 106 MYA CAM C9M SING N N 107 MYA C9M H9M SING N N 108 MYA C9M H9MA SING N N 109 MYA CAM CBM SING N N 110 MYA CAM HAM SING N N 111 MYA CAM HAMA SING N N 112 MYA CCM CBM SING N N 113 MYA CBM HBM SING N N 114 MYA CBM HBMA SING N N 115 MYA CDM CCM SING N N 116 MYA CCM HCM SING N N 117 MYA CCM HCMA SING N N 118 MYA CEM CDM SING N N 119 MYA CDM HDM SING N N 120 MYA CDM HDMA SING N N 121 MYA CFM CEM SING N N 122 MYA CEM HEM SING N N 123 MYA CEM HEMA SING N N 124 MYA CFM HFM SING N N 125 MYA CFM HFMA SING N N 126 MYA CFM HFMB SING N N 127 # 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 MYA SMILES ACDLabs 12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCCC" MYA InChI InChI 1.06 "InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1" MYA InChIKey InChI 1.06 DUAFKXOFBZQTQE-QSGBVPJFSA-N MYA SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC(=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" MYA SMILES CACTVS 3.385 "CCCCCCCCCCCCCC(=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" MYA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCC(=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" MYA SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCC(=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 MYA "SYSTEMATIC NAME" ACDLabs 12.01 "S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradecanethioate (non-preferred name)" MYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{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] tetradecanethioate" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MYA _pdbx_chem_comp_synonyms.name MYRISTOYL-COA _pdbx_chem_comp_synonyms.provenance ? _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 MYA "Create component" 2001-04-23 RCSB MYA "Modify descriptor" 2011-06-04 RCSB MYA "Modify descriptor" 2011-09-30 EBI MYA "Modify synonyms" 2021-03-01 PDBE MYA "Modify descriptor" 2023-09-23 RCSB #