data_5JB # _chem_comp.id 5JB _chem_comp.name "(25S)-3-oxocholest-4-en-26-oyl-CoA" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H76 N7 O18 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-21 _chem_comp.pdbx_modified_date 2016-09-30 _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 1164.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5JB _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 5AQC _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 5JB O17 O17 O 0 1 N N N 22.546 1.839 7.203 -22.474 3.685 1.268 O17 5JB 1 5JB C38 C38 C 0 1 N N N 21.493 2.041 7.829 -21.432 3.491 0.677 C38 5JB 2 5JB C37 C37 C 0 1 N N N 20.411 1.072 7.834 -20.211 4.235 1.002 C37 5JB 3 5JB C39 C39 C 0 1 N N N 21.372 3.319 8.651 -21.324 2.463 -0.432 C39 5JB 4 5JB C40 C40 C 0 1 N N N 20.468 2.957 9.858 -20.096 1.602 -0.139 C40 5JB 5 5JB C41 C41 C 0 1 N N R 19.114 2.426 9.493 -18.833 2.441 -0.046 C41 5JB 6 5JB C42 C42 C 0 1 N N N 18.314 3.534 8.891 -18.361 2.746 -1.469 C42 5JB 7 5JB C36 C36 C 0 1 N N N 19.256 1.248 8.494 -19.020 3.746 0.658 C36 5JB 8 5JB C35 C35 C 0 1 N N N 18.037 0.428 8.187 -17.792 4.576 0.983 C35 5JB 9 5JB C34 C34 C 0 1 N N N 17.428 -0.113 9.504 -16.757 3.678 1.664 C34 5JB 10 5JB C43 C43 C 0 1 N N S 18.407 1.876 10.766 -17.736 1.628 0.652 C43 5JB 11 5JB C33 C33 C 0 1 N N S 17.181 1.046 10.470 -16.468 2.472 0.766 C33 5JB 12 5JB C44 C44 C 0 1 N N N 18.147 3.030 11.766 -17.487 0.345 -0.135 C44 5JB 13 5JB C45 C45 C 0 1 N N N 17.504 2.480 13.110 -16.310 -0.458 0.443 C45 5JB 14 5JB C46 C46 C 0 1 N N R 16.320 1.569 12.872 -15.097 0.453 0.426 C46 5JB 15 5JB C47 C47 C 0 1 N N N 15.192 2.479 12.475 -14.879 1.000 -0.986 C47 5JB 16 5JB C32 C32 C 0 1 N N S 16.679 0.478 11.832 -15.394 1.606 1.401 C32 5JB 17 5JB C31 C31 C 0 1 N N N 15.478 -0.476 11.788 -14.010 2.252 1.533 C31 5JB 18 5JB C30 C30 C 0 1 N N N 14.935 -0.400 13.245 -13.062 1.026 1.627 C30 5JB 19 5JB C29 C29 C 0 1 N N R 15.787 0.653 14.007 -13.796 -0.138 0.958 C29 5JB 20 5JB C1 C1 C 0 1 N N R 15.004 1.314 15.139 -12.961 -0.703 -0.192 C1 5JB 21 5JB C C C 0 1 N N N 15.831 2.372 15.845 -13.691 -1.895 -0.815 C 5JB 22 5JB C2 C2 C 0 1 N N N 14.333 0.262 16.080 -11.601 -1.159 0.340 C2 5JB 23 5JB C3 C3 C 0 1 N N N 15.376 -0.599 16.787 -10.720 -1.608 -0.828 C3 5JB 24 5JB C4 C4 C 0 1 N N N 14.583 -1.555 17.687 -9.360 -2.064 -0.295 C4 5JB 25 5JB C5 C5 C 0 1 N N S 15.566 -2.454 18.435 -8.480 -2.513 -1.463 C5 5JB 26 5JB C6 C6 C 0 1 N N N 16.073 -3.498 17.472 -9.094 -3.751 -2.118 C6 5JB 27 5JB C7 C7 C 0 1 N N N 14.865 -3.119 19.581 -7.101 -2.845 -0.954 C7 5JB 28 5JB O O O 0 1 N N N 14.189 -4.109 19.325 -6.848 -2.734 0.228 O 5JB 29 5JB S1P S1P S 0 1 N N N 14.971 -2.482 21.138 -5.892 -3.380 -2.042 S1P 5JB 30 5JB C2P C2P C 0 1 N N N 14.033 -3.566 22.179 -4.514 -3.611 -0.892 C2P 5JB 31 5JB C3P C3P C 0 1 N N N 14.886 -4.779 22.546 -3.285 -4.101 -1.661 C3P 5JB 32 5JB N4P N4P N 0 1 N N N 14.701 -5.873 21.619 -2.169 -4.288 -0.730 N4P 5JB 33 5JB O5P O5P O 0 1 N N N ? ? ? -0.826 -4.950 -2.366 O5P 5JB 34 5JB C5P C5P C 0 1 N N N ? ? ? -0.976 -4.718 -1.186 C5P 5JB 35 5JB C6P C6P C 0 1 N N N ? ? ? 0.171 -4.910 -0.228 C6P 5JB 36 5JB C7P C7P C 0 1 N N N ? ? ? 1.400 -5.400 -0.997 C7P 5JB 37 5JB N8P N8P N 0 1 N N N ? ? ? 2.516 -5.588 -0.066 N8P 5JB 38 5JB C9P C9P C 0 1 N N N ? ? ? 3.709 -6.017 -0.522 C9P 5JB 39 5JB O9P O9P O 0 1 N N N ? ? ? 3.836 -6.333 -1.686 O9P 5JB 40 5JB CAP CAP C 0 1 N N R ? ? ? 4.886 -6.106 0.415 CAP 5JB 41 5JB OAP OAP O 0 1 N N N ? ? ? 4.454 -5.834 1.750 OAP 5JB 42 5JB CBP CBP C 0 1 N N N ? ? ? 5.944 -5.080 0.003 CBP 5JB 43 5JB CDP CDP C 0 1 N N N ? ? ? 6.508 -5.453 -1.370 CDP 5JB 44 5JB CEP CEP C 0 1 N N N ? ? ? 5.308 -3.691 -0.067 CEP 5JB 45 5JB CCP CCP C 0 1 N N N ? ? ? 7.075 -5.072 1.033 CCP 5JB 46 5JB O6A O6A O 0 1 N N N ? ? ? 8.064 -4.114 0.648 O6A 5JB 47 5JB P2A P2A P 0 1 N N N ? ? ? 9.399 -3.839 1.505 P2A 5JB 48 5JB O4A O4A O 0 1 N N N ? ? ? 10.321 -5.159 1.501 O4A 5JB 49 5JB O5A O5A O 0 1 N N N ? ? ? 9.030 -3.499 2.898 O5A 5JB 50 5JB O3A O3A O 0 1 N N N ? ? ? 10.213 -2.614 0.851 O3A 5JB 51 5JB P1A P1A P 0 1 N N N ? ? ? 11.411 -1.668 1.363 P1A 5JB 52 5JB O1A O1A O 0 1 N N N ? ? ? 11.196 -1.326 2.786 O1A 5JB 53 5JB O2A O2A O 0 1 N N N ? ? ? 12.813 -2.444 1.202 O2A 5JB 54 5JB O5B O5B O 0 1 N N N ? ? ? 11.441 -0.318 0.485 O5B 5JB 55 5JB C5B C5B C 0 1 N N N ? ? ? 12.326 0.770 0.761 C5B 5JB 56 5JB C4B C4B C 0 1 N N R ? ? ? 12.094 1.887 -0.259 C4B 5JB 57 5JB C3B C3B C 0 1 N N S ? ? ? 13.123 3.021 -0.058 C3B 5JB 58 5JB O3B O3B O 0 1 N N N ? ? ? 14.201 2.889 -0.988 O3B 5JB 59 5JB P3B P3B P 0 1 N N N ? ? ? 15.733 2.697 -0.533 P3B 5JB 60 5JB O9A O9A O 0 1 N N N ? ? ? 15.837 1.530 0.371 O9A 5JB 61 5JB O8A O8A O 0 1 N N N ? ? ? 16.652 2.454 -1.832 O8A 5JB 62 5JB O7A O7A O 0 1 N N N ? ? ? 16.234 4.019 0.238 O7A 5JB 63 5JB C2B C2B C 0 1 N N R ? ? ? 12.321 4.311 -0.338 C2B 5JB 64 5JB O2B O2B O 0 1 N N N ? ? ? 12.877 5.015 -1.450 O2B 5JB 65 5JB O4B O4B O 0 1 N N N ? ? ? 10.810 2.510 -0.039 O4B 5JB 66 5JB C1B C1B C 0 1 N N R ? ? ? 10.901 3.803 -0.676 C1B 5JB 67 5JB N9A N9A N 0 1 Y N N ? ? ? 9.891 4.713 -0.129 N9A 5JB 68 5JB C4A C4A C 0 1 Y N N ? ? ? 9.417 5.853 -0.727 C4A 5JB 69 5JB N3A N3A N 0 1 Y N N ? ? ? 9.658 6.482 -1.873 N3A 5JB 70 5JB C2A C2A C 0 1 Y N N ? ? ? 9.022 7.594 -2.175 C2A 5JB 71 5JB C8A C8A C 0 1 Y N N ? ? ? 9.246 4.579 1.064 C8A 5JB 72 5JB N7A N7A N 0 1 Y N N ? ? ? 8.415 5.566 1.234 N7A 5JB 73 5JB C5A C5A C 0 1 Y N N ? ? ? 8.471 6.392 0.161 C5A 5JB 74 5JB C6A C6A C 0 1 Y N N ? ? ? 7.818 7.581 -0.206 C6A 5JB 75 5JB N1A N1A N 0 1 Y N N ? ? ? 8.125 8.138 -1.372 N1A 5JB 76 5JB H37 H37 H 0 1 N N N ? ? ? -20.277 5.180 1.521 H37 5JB 77 5JB H391 H391 H 0 0 N N N ? ? ? -22.218 1.840 -0.448 H391 5JB 78 5JB H392 H392 H 0 0 N N N ? ? ? -21.204 2.965 -1.392 H392 5JB 79 5JB H401 H401 H 0 0 N N N ? ? ? -20.246 1.079 0.805 H401 5JB 80 5JB H402 H402 H 0 0 N N N ? ? ? -19.977 0.868 -0.936 H402 5JB 81 5JB H421 H421 H 0 0 N N N ? ? ? -19.139 3.295 -2.000 H421 5JB 82 5JB H422 H422 H 0 0 N N N ? ? ? -17.454 3.348 -1.429 H422 5JB 83 5JB H423 H423 H 0 0 N N N ? ? ? -18.155 1.811 -1.991 H423 5JB 84 5JB H43 H43 H 0 1 N N N ? ? ? -18.075 1.360 1.653 H43 5JB 85 5JB H351 H351 H 0 0 N N N ? ? ? -17.374 4.985 0.064 H351 5JB 86 5JB H352 H352 H 0 0 N N N ? ? ? -18.068 5.389 1.655 H352 5JB 87 5JB H341 H341 H 0 0 N N N ? ? ? -15.837 4.240 1.825 H341 5JB 88 5JB H342 H342 H 0 0 N N N ? ? ? -17.147 3.334 2.622 H342 5JB 89 5JB H33 H33 H 0 1 N N N ? ? ? -16.152 2.809 -0.221 H33 5JB 90 5JB H441 H441 H 0 0 N N N ? ? ? -18.386 -0.271 -0.105 H441 5JB 91 5JB H442 H442 H 0 0 N N N ? ? ? -17.267 0.601 -1.172 H442 5JB 92 5JB H32 H32 H 0 1 N N N ? ? ? -15.738 1.219 2.360 H32 5JB 93 5JB H451 H451 H 0 0 N N N ? ? ? -16.534 -0.760 1.466 H451 5JB 94 5JB H452 H452 H 0 0 N N N ? ? ? -16.123 -1.338 -0.173 H452 5JB 95 5JB H471 H471 H 0 0 N N N ? ? ? -15.764 1.554 -1.301 H471 5JB 96 5JB H472 H472 H 0 0 N N N ? ? ? -14.015 1.664 -0.988 H472 5JB 97 5JB H473 H473 H 0 0 N N N ? ? ? -14.705 0.173 -1.673 H473 5JB 98 5JB H29 H29 H 0 1 N N N ? ? ? -14.007 -0.918 1.691 H29 5JB 99 5JB H311 H311 H 0 0 N N N ? ? ? -13.779 2.852 0.653 H311 5JB 100 5JB H312 H312 H 0 0 N N N ? ? ? -13.952 2.856 2.439 H312 5JB 101 5JB H301 H301 H 0 0 N N N ? ? ? -12.130 1.232 1.100 H301 5JB 102 5JB H302 H302 H 0 0 N N N ? ? ? -12.857 0.791 2.672 H302 5JB 103 5JB H1 H1 H 0 1 N N N ? ? ? -12.815 0.068 -0.948 H1 5JB 104 5JB HC1 HC1 H 0 1 N N N ? ? ? -14.632 -1.559 -1.249 HC1 5JB 105 5JB HC2 HC2 H 0 1 N N N ? ? ? -13.068 -2.336 -1.594 HC2 5JB 106 5JB HC3 HC3 H 0 1 N N N ? ? ? -13.891 -2.641 -0.045 HC3 5JB 107 5JB H21C H21C H 0 0 N N N ? ? ? -11.119 -0.332 0.862 H21C 5JB 108 5JB H22C H22C H 0 0 N N N ? ? ? -11.741 -1.991 1.030 H22C 5JB 109 5JB H31C H31C H 0 0 N N N ? ? ? -11.202 -2.435 -1.349 H31C 5JB 110 5JB H32C H32C H 0 0 N N N ? ? ? -10.580 -0.776 -1.518 H32C 5JB 111 5JB H41C H41C H 0 0 N N N ? ? ? -8.878 -1.237 0.226 H41C 5JB 112 5JB H42C H42C H 0 0 N N N ? ? ? -9.501 -2.896 0.394 H42C 5JB 113 5JB H5 H5 H 0 1 N N N ? ? ? -8.412 -1.709 -2.197 H5 5JB 114 5JB H61C H61C H 0 0 N N N ? ? ? -9.162 -4.555 -1.385 H61C 5JB 115 5JB H62C H62C H 0 0 N N N ? ? ? -10.091 -3.511 -2.487 H62C 5JB 116 5JB H63C H63C H 0 0 N N N ? ? ? -8.467 -4.071 -2.951 H63C 5JB 117 5JB H2P1 H2P1 H 0 0 N N N ? ? ? -4.284 -2.663 -0.405 H2P1 5JB 118 5JB H2P2 H2P2 H 0 0 N N N ? ? ? -4.789 -4.349 -0.138 H2P2 5JB 119 5JB H4P H4P H 0 1 N N N ? ? ? -2.289 -4.103 0.215 H4P 5JB 120 5JB H7P1 H7P1 H 0 0 N N N ? ? ? 1.170 -6.348 -1.483 H7P1 5JB 121 5JB H7P2 H7P2 H 0 0 N N N ? ? ? 1.676 -4.662 -1.750 H7P2 5JB 122 5JB H8P H8P H 0 1 N N N ? ? ? 2.396 -5.402 0.879 H8P 5JB 123 5JB HAP HAP H 0 1 N N N ? ? ? 5.314 -7.108 0.368 HAP 5JB 124 5JB HA HA H 0 1 N N N ? ? ? 4.063 -4.958 1.866 HA 5JB 125 5JB HDP1 HDP1 H 0 0 N N N ? ? ? 5.732 -5.333 -2.126 HDP1 5JB 126 5JB HDP2 HDP2 H 0 0 N N N ? ? ? 7.349 -4.801 -1.607 HDP2 5JB 127 5JB HDP3 HDP3 H 0 0 N N N ? ? ? 6.845 -6.489 -1.355 HDP3 5JB 128 5JB HEP1 HEP1 H 0 0 N N N ? ? ? 4.907 -3.425 0.911 HEP1 5JB 129 5JB HEP2 HEP2 H 0 0 N N N ? ? ? 6.062 -2.960 -0.361 HEP2 5JB 130 5JB HEP3 HEP3 H 0 0 N N N ? ? ? 4.502 -3.697 -0.801 HEP3 5JB 131 5JB HCP1 HCP1 H 0 0 N N N ? ? ? 6.674 -4.807 2.011 HCP1 5JB 132 5JB HCP2 HCP2 H 0 0 N N N ? ? ? 7.529 -6.062 1.083 HCP2 5JB 133 5JB H4A H4A H 0 1 N N N ? ? ? 10.601 -5.440 0.619 H4A 5JB 134 5JB H2A H2A H 0 1 N N N ? ? ? 13.019 -2.699 0.293 H2A 5JB 135 5JB H5B1 H5B1 H 0 0 N N N ? ? ? 12.133 1.149 1.765 H5B1 5JB 136 5JB H5B2 H5B2 H 0 0 N N N ? ? ? 13.358 0.425 0.694 H5B2 5JB 137 5JB H4B H4B H 0 1 N N N ? ? ? 12.157 1.492 -1.273 H4B 5JB 138 5JB H3B H3B H 0 1 N N N ? ? ? 13.500 3.017 0.965 H3B 5JB 139 5JB H2B H2B H 0 1 N N N ? ? ? 12.301 4.948 0.546 H2B 5JB 140 5JB H8A H8A H 0 1 N N N ? ? ? 17.590 2.330 -1.633 H8A 5JB 141 5JB H7A H7A H 0 1 N N N ? ? ? 16.193 4.825 -0.295 H7A 5JB 142 5JB HB HB H 0 1 N N N ? ? ? 12.412 5.834 -1.670 HB 5JB 143 5JB H1B H1B H 0 1 N N N ? ? ? 10.780 3.704 -1.754 H1B 5JB 144 5JB HC HC H 0 1 N N N ? ? ? 9.402 3.773 1.766 HC 5JB 145 5JB HD HD H 0 1 N N N ? ? ? 9.242 8.080 -3.114 HD 5JB 146 5JB N6A N6A N 0 1 N N N ? ? ? 6.877 8.158 0.628 N6A 5JB 147 5JB H6A1 H6A1 H 0 0 N N N ? ? ? 6.661 7.742 1.477 H6A1 5JB 148 5JB H6A2 H6A2 H 0 0 N N N ? ? ? 6.432 8.979 0.364 H6A2 5JB 149 5JB H3P1 H3P1 H 0 0 N N N ? ? ? -3.515 -5.049 -2.147 H3P1 5JB 150 5JB H3P2 H3P2 H 0 0 N N N ? ? ? -3.010 -3.363 -2.414 H3P2 5JB 151 5JB H6P1 H6P1 H 0 0 N N N ? ? ? 0.401 -3.963 0.259 H6P1 5JB 152 5JB H6P2 H6P2 H 0 0 N N N ? ? ? -0.104 -5.648 0.525 H6P2 5JB 153 # 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 5JB O17 C38 DOUB N N 1 5JB C38 C37 SING N N 2 5JB C38 C39 SING N N 3 5JB C37 C36 DOUB N N 4 5JB C39 C40 SING N N 5 5JB C40 C41 SING N N 6 5JB C41 C42 SING N N 7 5JB C41 C36 SING N N 8 5JB C41 C43 SING N N 9 5JB C36 C35 SING N N 10 5JB C35 C34 SING N N 11 5JB C34 C33 SING N N 12 5JB C43 C33 SING N N 13 5JB C43 C44 SING N N 14 5JB C33 C32 SING N N 15 5JB C44 C45 SING N N 16 5JB C45 C46 SING N N 17 5JB C46 C47 SING N N 18 5JB C46 C32 SING N N 19 5JB C46 C29 SING N N 20 5JB C32 C31 SING N N 21 5JB C31 C30 SING N N 22 5JB C30 C29 SING N N 23 5JB C29 C1 SING N N 24 5JB C1 C SING N N 25 5JB C1 C2 SING N N 26 5JB C2 C3 SING N N 27 5JB C3 C4 SING N N 28 5JB C4 C5 SING N N 29 5JB C5 C6 SING N N 30 5JB C5 C7 SING N N 31 5JB C7 O DOUB N N 32 5JB C7 S1P SING N N 33 5JB S1P C2P SING N N 34 5JB C2P C3P SING N N 35 5JB C3P N4P SING N N 36 5JB C3P H3P1 SING N N 37 5JB C3P H3P2 SING N N 38 5JB N4P C5P SING N N 39 5JB O5P C5P DOUB N N 40 5JB C5P C6P SING N N 41 5JB C6P C7P SING N N 42 5JB C7P N8P SING N N 43 5JB N8P C9P SING N N 44 5JB C9P O9P DOUB N N 45 5JB C9P CAP SING N N 46 5JB CAP OAP SING N N 47 5JB CAP CBP SING N N 48 5JB CBP CDP SING N N 49 5JB CBP CEP SING N N 50 5JB CBP CCP SING N N 51 5JB CCP O6A SING N N 52 5JB O6A P2A SING N N 53 5JB P2A O4A SING N N 54 5JB P2A O5A DOUB N N 55 5JB P2A O3A SING N N 56 5JB O3A P1A SING N N 57 5JB P1A O1A DOUB N N 58 5JB P1A O2A SING N N 59 5JB P1A O5B SING N N 60 5JB O5B C5B SING N N 61 5JB C5B C4B SING N N 62 5JB C4B C3B SING N N 63 5JB C4B O4B SING N N 64 5JB C3B O3B SING N N 65 5JB C3B C2B SING N N 66 5JB O3B P3B SING N N 67 5JB P3B O9A DOUB N N 68 5JB P3B O8A SING N N 69 5JB P3B O7A SING N N 70 5JB C2B O2B SING N N 71 5JB C2B C1B SING N N 72 5JB O4B C1B SING N N 73 5JB C1B N9A SING N N 74 5JB N9A C4A SING Y N 75 5JB N9A C8A SING Y N 76 5JB C4A N3A SING Y N 77 5JB C4A C5A DOUB Y N 78 5JB N3A C2A DOUB Y N 79 5JB C2A N1A SING Y N 80 5JB C8A N7A DOUB Y N 81 5JB N7A C5A SING Y N 82 5JB C5A C6A SING Y N 83 5JB C6A N1A DOUB Y N 84 5JB N6A C6A SING N N 85 5JB C37 H37 SING N N 86 5JB C39 H391 SING N N 87 5JB C39 H392 SING N N 88 5JB C40 H401 SING N N 89 5JB C40 H402 SING N N 90 5JB C42 H421 SING N N 91 5JB C42 H422 SING N N 92 5JB C42 H423 SING N N 93 5JB C43 H43 SING N N 94 5JB C35 H351 SING N N 95 5JB C35 H352 SING N N 96 5JB C34 H341 SING N N 97 5JB C34 H342 SING N N 98 5JB C33 H33 SING N N 99 5JB C44 H441 SING N N 100 5JB C44 H442 SING N N 101 5JB C32 H32 SING N N 102 5JB C45 H451 SING N N 103 5JB C45 H452 SING N N 104 5JB C47 H471 SING N N 105 5JB C47 H472 SING N N 106 5JB C47 H473 SING N N 107 5JB C29 H29 SING N N 108 5JB C31 H311 SING N N 109 5JB C31 H312 SING N N 110 5JB C30 H301 SING N N 111 5JB C30 H302 SING N N 112 5JB C1 H1 SING N N 113 5JB C HC1 SING N N 114 5JB C HC2 SING N N 115 5JB C HC3 SING N N 116 5JB C2 H21C SING N N 117 5JB C2 H22C SING N N 118 5JB C3 H31C SING N N 119 5JB C3 H32C SING N N 120 5JB C4 H41C SING N N 121 5JB C4 H42C SING N N 122 5JB C5 H5 SING N N 123 5JB C6 H61C SING N N 124 5JB C6 H62C SING N N 125 5JB C6 H63C SING N N 126 5JB C2P H2P1 SING N N 127 5JB C2P H2P2 SING N N 128 5JB N4P H4P SING N N 129 5JB C6P H6P1 SING N N 130 5JB C6P H6P2 SING N N 131 5JB C7P H7P1 SING N N 132 5JB C7P H7P2 SING N N 133 5JB N8P H8P SING N N 134 5JB CAP HAP SING N N 135 5JB OAP HA SING N N 136 5JB CDP HDP1 SING N N 137 5JB CDP HDP2 SING N N 138 5JB CDP HDP3 SING N N 139 5JB CEP HEP1 SING N N 140 5JB CEP HEP2 SING N N 141 5JB CEP HEP3 SING N N 142 5JB CCP HCP1 SING N N 143 5JB CCP HCP2 SING N N 144 5JB O4A H4A SING N N 145 5JB O2A H2A SING N N 146 5JB C5B H5B1 SING N N 147 5JB C5B H5B2 SING N N 148 5JB C4B H4B SING N N 149 5JB C3B H3B SING N N 150 5JB C2B H2B SING N N 151 5JB O8A H8A SING N N 152 5JB O7A H7A SING N N 153 5JB O2B HB SING N N 154 5JB C1B H1B SING N N 155 5JB C8A HC SING N N 156 5JB C2A HD SING N N 157 5JB N6A H6A1 SING N N 158 5JB N6A H6A2 SING N N 159 # 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 5JB InChI InChI 1.03 ;InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 ; 5JB InChIKey InChI 1.03 QHTNQHCVKNUPEI-ZAXAEIALSA-N 5JB SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC[C@H](C)C(=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)[C@H]4CC[C@H]5[C@@H]6CCC7=CC(=O)CC[C@]7(C)[C@H]6CC[C@]45C" 5JB SMILES CACTVS 3.385 "C[CH](CCC[CH](C)C(=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)[CH]4CC[CH]5[CH]6CCC7=CC(=O)CC[C]7(C)[CH]6CC[C]45C" 5JB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CCC[C@H](C)C(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C" 5JB SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCCC(C)C(=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)C4CCC5C4(CCC6C5CCC7=CC(=O)CCC67C)C" # 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 5JB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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] (2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanethioate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5JB "Create component" 2015-09-21 EBI 5JB "Initial release" 2016-10-05 RCSB #