data_4BN # _chem_comp.id 4BN _chem_comp.name "3-oxo-4-pregnene-20-carboxyl-Coenzyme A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H66 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 2014-10-15 _chem_comp.pdbx_modified_date 2014-10-24 _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 1094.007 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4BN _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 4WNB _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 4BN O1 O1 O 0 1 N N N 29.669 21.914 -18.602 -19.929 -3.325 -1.174 O1 4BN 1 4BN C3 C1 C 0 1 N N N 29.056 20.867 -18.434 -18.802 -2.887 -1.072 C3 4BN 2 4BN C2 C2 C 0 1 N N N 27.618 20.885 -18.115 -18.534 -1.428 -0.754 C2 4BN 3 4BN C4 C3 C 0 1 N N N 29.728 19.571 -18.554 -17.618 -3.740 -1.242 C4 4BN 4 4BN C5 C4 C 0 1 N N N 29.081 18.553 -19.149 -16.473 -3.381 -0.666 C5 4BN 5 4BN C10 C5 C 0 1 N N R 27.655 18.771 -19.720 -16.318 -2.164 0.192 C10 4BN 6 4BN C1 C6 C 0 1 N N N 27.063 20.249 -19.405 -17.580 -1.383 0.439 C1 4BN 7 4BN C19 C7 C 0 1 N N N 27.681 18.596 -21.260 -15.835 -2.668 1.553 C19 4BN 8 4BN C9 C8 C 0 1 N N S 26.826 17.828 -19.158 -15.202 -1.281 -0.369 C9 4BN 9 4BN C11 C9 C 0 1 N N N 25.263 17.958 -19.790 -14.989 -0.083 0.550 C11 4BN 10 4BN C12 C10 C 0 1 N N N 24.396 16.646 -19.374 -13.788 0.767 0.104 C12 4BN 11 4BN C13 C11 C 0 1 N N S 25.102 15.446 -19.637 -12.576 -0.144 0.083 C13 4BN 12 4BN C18 C12 C 0 1 N N N 25.277 15.224 -21.151 -12.413 -0.819 1.446 C18 4BN 13 4BN C17 C13 C 0 1 N N R 24.402 14.201 -19.007 -11.256 0.491 -0.341 C17 4BN 14 4BN C20 C14 C 0 1 N N S 23.238 13.619 -19.745 -10.467 0.946 0.888 C20 4BN 15 4BN C21 C15 C 0 1 N N N 21.978 14.445 -19.714 -11.225 2.075 1.590 C21 4BN 16 4BN C16 C16 C 0 1 N N N 25.509 13.130 -18.936 -10.486 -0.627 -1.089 C16 4BN 17 4BN C15 C17 C 0 1 N N N 26.927 13.946 -19.110 -11.438 -1.852 -1.145 C15 4BN 18 4BN C14 C18 C 0 1 N N S 26.419 15.435 -18.969 -12.826 -1.215 -1.012 C14 4BN 19 4BN C8 C19 C 0 1 N N S 27.352 16.371 -19.491 -13.920 -2.123 -0.482 C8 4BN 20 4BN C7 C20 C 0 1 N N N 28.725 16.187 -18.807 -14.139 -3.277 -1.461 C7 4BN 21 4BN C6 C21 C 0 1 N N N 29.757 17.235 -19.269 -15.233 -4.222 -0.919 C6 4BN 22 4BN "O1'" O2 O 0 1 N N N 22.750 12.260 -17.809 -8.804 1.432 -0.714 "O1'" 4BN 23 4BN "C1'" C22 C 0 1 N N N 22.876 12.289 -19.026 -9.110 1.442 0.460 "C1'" 4BN 24 4BN S1P S1 S 0 1 N N N 22.259 10.868 -19.974 -8.001 2.019 1.629 S1P 4BN 25 4BN C2P C23 C 0 1 N N N 22.825 9.425 -19.008 -6.611 2.455 0.555 C2P 4BN 26 4BN C3P C24 C 0 1 N N N 21.658 9.001 -18.081 -5.466 3.011 1.404 C3P 4BN 27 4BN N4P N1 N 0 1 N N N 21.988 8.082 -17.023 -4.340 3.364 0.535 N4P 4BN 28 4BN C5P C25 C 0 1 N N N 22.994 7.012 -17.037 -3.213 3.876 1.067 C5P 4BN 29 4BN O5P O3 O 0 1 N N N 23.726 6.787 -18.009 -3.130 4.045 2.265 O5P 4BN 30 4BN C6P C26 C 0 1 N N N 23.137 6.137 -15.789 -2.056 4.240 0.173 C6P 4BN 31 4BN C7P C27 C 0 1 N N N 22.583 6.872 -14.551 -0.910 4.795 1.022 C7P 4BN 32 4BN N8P N2 N 0 1 N N N 22.381 5.979 -13.433 0.215 5.148 0.153 N8P 4BN 33 4BN C9P C28 C 0 1 N N N 23.484 5.240 -12.831 1.342 5.661 0.684 C9P 4BN 34 4BN O9P O4 O 0 1 N N N 24.610 5.361 -13.288 1.394 5.911 1.870 O9P 4BN 35 4BN CAP C29 C 0 1 N N R 23.260 4.310 -11.638 2.539 5.922 -0.194 CAP 4BN 36 4BN OAP O5 O 0 1 N N N 21.941 3.867 -11.557 2.185 5.696 -1.560 OAP 4BN 37 4BN CBP C30 C 0 1 N N N 23.593 4.995 -10.304 3.677 4.979 0.201 CBP 4BN 38 4BN CDP C31 C 0 1 N N N 25.059 5.488 -10.276 4.150 5.316 1.617 CDP 4BN 39 4BN CEP C32 C 0 1 N N N 22.651 6.172 -10.040 3.179 3.533 0.160 CEP 4BN 40 4BN CCP C33 C 0 1 N N N 23.390 3.915 -9.178 4.841 5.146 -0.779 CCP 4BN 41 4BN O6A O6 O 0 1 N N N 24.501 3.032 -9.282 5.904 4.265 -0.410 O6A 4BN 42 4BN P2A P1 P 0 1 N N N 24.829 2.021 -8.073 7.290 4.175 -1.224 P2A 4BN 43 4BN O4A O7 O 0 1 N N N 25.730 2.653 -7.079 8.076 5.575 -1.101 O4A 4BN 44 4BN O5A O8 O 0 1 N N N 25.661 0.896 -8.575 7.008 3.891 -2.648 O5A 4BN 45 4BN O3A O9 O 0 1 N N N 23.476 1.468 -7.404 8.197 2.995 -0.610 O3A 4BN 46 4BN P1A P2 P 0 1 N N N 23.254 1.275 -5.814 9.501 2.204 -1.125 P1A 4BN 47 4BN O1A O10 O 0 1 N N N 24.189 0.250 -5.280 10.812 3.099 -0.859 O1A 4BN 48 4BN O2A O11 O 0 1 N N N 21.927 0.696 -5.526 9.374 1.934 -2.575 O2A 4BN 49 4BN O5B O12 O 0 1 N N N 23.430 2.651 -5.004 9.632 0.810 -0.329 O5B 4BN 50 4BN C5B C34 C 0 1 N N N 23.128 2.580 -3.614 10.629 -0.168 -0.632 C5B 4BN 51 4BN C4B C35 C 0 1 N N R 22.761 3.917 -3.080 10.472 -1.365 0.308 C4B 4BN 52 4BN C3B C36 C 0 1 N N S 21.452 3.803 -2.384 11.615 -2.379 0.084 C3B 4BN 53 4BN O3B O13 O 0 1 N N N 21.612 4.269 -1.045 12.639 -2.204 1.066 O3B 4BN 54 4BN P3B P3 P 0 1 N N N 22.129 3.257 0.067 14.161 -1.836 0.689 P3B 4BN 55 4BN O9A O14 O 0 1 N N N 21.842 1.812 -0.198 14.182 -0.609 -0.138 O9A 4BN 56 4BN O8A O15 O 0 1 N N N 21.524 3.513 1.377 15.003 -1.589 2.039 O8A 4BN 57 4BN O7A O16 O 0 1 N N N 23.602 3.336 0.266 14.818 -3.052 -0.138 O7A 4BN 58 4BN C2B C37 C 0 1 N N R 20.494 4.667 -3.097 10.934 -3.756 0.252 C2B 4BN 59 4BN O2B O17 O 0 1 N N N 19.877 5.544 -2.159 11.517 -4.473 1.342 O2B 4BN 60 4BN O4B O18 O 0 1 N N N 22.609 4.892 -4.147 9.265 -2.094 -0.004 O4B 4BN 61 4BN C1B C38 C 0 1 N N R 21.274 5.460 -4.094 9.460 -3.410 0.558 C1B 4BN 62 4BN N9A N3 N 0 1 Y N N 20.631 5.440 -5.374 8.566 -4.376 -0.085 N9A 4BN 63 4BN C4A C39 C 0 1 Y N N 19.631 6.337 -5.739 8.136 -5.565 0.449 C4A 4BN 64 4BN N3A N4 N 0 1 Y N N 19.019 7.355 -5.144 8.340 -6.207 1.594 N3A 4BN 65 4BN C2A C40 C 0 1 Y N N 18.082 8.046 -5.748 7.770 -7.372 1.821 C2A 4BN 66 4BN C8A C41 C 0 1 Y N N 20.861 4.590 -6.428 8.003 -4.256 -1.321 C8A 4BN 67 4BN N7A N5 N 0 1 Y N N 20.045 4.894 -7.480 7.263 -5.296 -1.576 N7A 4BN 68 4BN C5A C42 C 0 1 Y N N 19.244 5.989 -7.103 7.302 -6.146 -0.521 C5A 4BN 69 4BN C6A C43 C 0 1 Y N N 18.214 6.785 -7.714 6.718 -7.392 -0.234 C6A 4BN 70 4BN N1A N6 N 0 1 Y N N 17.685 7.781 -6.987 6.979 -7.957 0.940 N1A 4BN 71 4BN N6A N7 N 0 1 N N N 17.752 6.527 -9.064 5.887 -8.012 -1.150 N6A 4BN 72 4BN H1 H1 H 0 1 N N N 27.243 21.909 -17.968 -18.075 -0.940 -1.614 H1 4BN 73 4BN H2 H2 H 0 1 N N N 27.387 20.279 -17.227 -19.469 -0.927 -0.501 H2 4BN 74 4BN H3 H3 H 0 1 N N N 30.728 19.435 -18.170 -17.676 -4.647 -1.825 H3 4BN 75 4BN H4 H4 H 0 1 N N N 27.311 20.908 -20.250 -17.319 -0.345 0.643 H4 4BN 76 4BN H5 H5 H 0 1 N N N 25.970 20.171 -19.309 -18.086 -1.796 1.311 H5 4BN 77 4BN H6 H6 H 0 1 N N N 28.078 17.601 -21.510 -16.601 -3.302 1.999 H6 4BN 78 4BN H7 H7 H 0 1 N N N 26.660 18.693 -21.657 -14.917 -3.242 1.424 H7 4BN 79 4BN H8 H8 H 0 1 N N N 28.323 19.370 -21.706 -15.641 -1.817 2.207 H8 4BN 80 4BN H9 H9 H 0 1 N N N 26.756 17.941 -18.066 -15.488 -0.928 -1.360 H9 4BN 81 4BN H10 H10 H 0 1 N N N 25.316 18.029 -20.886 -15.886 0.536 0.542 H10 4BN 82 4BN H11 H11 H 0 1 N N N 24.779 18.860 -19.387 -14.814 -0.440 1.565 H11 4BN 83 4BN H12 H12 H 0 1 N N N 24.167 16.696 -18.299 -13.968 1.169 -0.893 H12 4BN 84 4BN H13 H13 H 0 1 N N N 23.458 16.641 -19.949 -13.629 1.583 0.809 H13 4BN 85 4BN H14 H14 H 0 1 N N N 25.827 14.287 -21.324 -13.322 -1.367 1.692 H14 4BN 86 4BN H15 H15 H 0 1 N N N 24.288 15.162 -21.629 -11.571 -1.511 1.410 H15 4BN 87 4BN H16 H16 H 0 1 N N N 25.840 16.065 -21.582 -12.228 -0.062 2.207 H16 4BN 88 4BN H17 H17 H 0 1 N N N 24.092 14.457 -17.983 -11.439 1.334 -1.007 H17 4BN 89 4BN H18 H18 H 0 1 N N N 23.520 13.404 -20.786 -10.348 0.108 1.574 H18 4BN 90 4BN H19 H19 H 0 1 N N N 22.159 15.410 -20.210 -12.169 1.693 1.979 H19 4BN 91 4BN H20 H20 H 0 1 N N N 21.175 13.908 -20.240 -10.622 2.460 2.413 H20 4BN 92 4BN H21 H21 H 0 1 N N N 21.680 14.620 -18.670 -11.422 2.877 0.879 H21 4BN 93 4BN H22 H22 H 0 1 N N N 25.386 12.397 -19.747 -10.238 -0.299 -2.098 H22 4BN 94 4BN H23 H23 H 0 1 N N N 25.481 12.612 -17.966 -9.577 -0.883 -0.545 H23 4BN 95 4BN H24 H24 H 0 1 N N N 27.383 13.764 -20.094 -11.342 -2.372 -2.098 H24 4BN 96 4BN H25 H25 H 0 1 N N N 27.646 13.685 -18.319 -11.244 -2.530 -0.314 H25 4BN 97 4BN H26 H26 H 0 1 N N N 26.269 15.630 -17.897 -13.117 -0.742 -1.949 H26 4BN 98 4BN H27 H27 H 0 1 N N N 27.463 16.266 -20.580 -13.648 -2.510 0.500 H27 4BN 99 4BN H28 H28 H 0 1 N N N 28.592 16.278 -17.719 -14.445 -2.877 -2.428 H28 4BN 100 4BN H29 H29 H 0 1 N N N 29.108 15.184 -19.048 -13.210 -3.834 -1.578 H29 4BN 101 4BN H30 H30 H 0 1 N N N 30.050 17.049 -20.313 -14.903 -4.682 0.013 H30 4BN 102 4BN H31 H31 H 0 1 N N N 30.649 17.203 -18.626 -15.453 -4.994 -1.655 H31 4BN 103 4BN H32 H32 H 0 1 N N N 23.087 8.599 -19.685 -6.271 1.567 0.023 H32 4BN 104 4BN H33 H33 H 0 1 N N N 23.704 9.697 -18.405 -6.930 3.210 -0.163 H33 4BN 105 4BN H34 H34 H 0 1 N N N 21.249 9.911 -17.619 -5.806 3.899 1.937 H34 4BN 106 4BN H35 H35 H 0 1 N N N 20.887 8.529 -18.707 -5.147 2.256 2.123 H35 4BN 107 4BN H36 H36 H 0 1 N N N 21.469 8.185 -16.175 -4.407 3.229 -0.423 H36 4BN 108 4BN H37 H37 H 0 1 N N N 22.577 5.202 -15.936 -1.715 3.352 -0.360 H37 4BN 109 4BN H38 H38 H 0 1 N N N 24.200 5.906 -15.628 -2.374 4.995 -0.546 H38 4BN 110 4BN H39 H39 H 0 1 N N N 23.296 7.655 -14.255 -1.250 5.683 1.554 H39 4BN 111 4BN H40 H40 H 0 1 N N N 21.620 7.334 -14.814 -0.591 4.040 1.740 H40 4BN 112 4BN H41 H41 H 0 1 N N N 21.459 5.865 -13.062 0.149 5.013 -0.806 H41 4BN 113 4BN H42 H42 H 0 1 N N N 23.934 3.448 -11.751 2.863 6.955 -0.069 H42 4BN 114 4BN H43 H43 H 0 1 N N N 21.844 3.294 -10.805 1.887 4.795 -1.745 H43 4BN 115 4BN H44 H44 H 0 1 N N N 25.265 5.972 -9.310 3.363 5.074 2.330 H44 4BN 116 4BN H45 H45 H 0 1 N N N 25.736 4.631 -10.408 5.043 4.735 1.849 H45 4BN 117 4BN H46 H46 H 0 1 N N N 25.218 6.211 -11.090 4.382 6.379 1.679 H46 4BN 118 4BN H47 H47 H 0 1 N N N 22.912 6.643 -9.081 2.842 3.293 -0.848 H47 4BN 119 4BN H48 H48 H 0 1 N N N 22.751 6.910 -10.850 3.990 2.862 0.441 H48 4BN 120 4BN H49 H49 H 0 1 N N N 21.613 5.809 -10.000 2.350 3.414 0.858 H49 4BN 121 4BN H50 H50 H 0 1 N N N 23.372 4.393 -8.188 4.504 4.906 -1.787 H50 4BN 122 4BN H51 H51 H 0 1 N N N 22.449 3.367 -9.338 5.195 6.176 -0.749 H51 4BN 123 4BN H52 H52 H 0 1 N N N 26.551 2.177 -7.048 8.294 5.825 -0.193 H52 4BN 124 4BN H53 H53 H 0 1 N N N 23.692 -0.472 -4.913 10.958 3.315 0.072 H53 4BN 125 4BN H54 H54 H 0 1 N N N 22.285 1.889 -3.464 10.513 -0.499 -1.664 H54 4BN 126 4BN H55 H55 H 0 1 N N N 24.010 2.206 -3.073 11.619 0.270 -0.500 H55 4BN 127 4BN H56 H56 H 0 1 N N N 23.529 4.254 -2.368 10.458 -1.031 1.346 H56 4BN 128 4BN H57 H57 H 0 1 N N N 21.107 2.759 -2.398 12.027 -2.274 -0.919 H57 4BN 129 4BN H58 H58 H 0 1 N N N 21.121 2.716 1.702 15.931 -1.362 1.888 H58 4BN 130 4BN H59 H59 H 0 1 N N N 23.981 2.469 0.177 14.837 -3.890 0.344 H59 4BN 131 4BN H60 H60 H 0 1 N N N 19.742 4.053 -3.614 11.010 -4.334 -0.669 H60 4BN 132 4BN H61 H61 H 0 1 N N N 19.382 5.035 -1.527 11.126 -5.345 1.492 H61 4BN 133 4BN H62 H62 H 0 1 N N N 21.341 6.498 -3.737 9.290 -3.392 1.634 H62 4BN 134 4BN H63 H63 H 0 1 N N N 17.615 8.862 -5.217 7.956 -7.867 2.762 H63 4BN 135 4BN H64 H64 H 0 1 N N N 21.587 3.791 -6.425 8.149 -3.421 -1.990 H64 4BN 136 4BN H65 H65 H 0 1 N N N 17.035 7.182 -9.302 5.702 -7.588 -2.002 H65 4BN 137 4BN H66 H66 H 0 1 N N N 18.516 6.623 -9.702 5.490 -8.872 -0.940 H66 4BN 138 # 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 4BN C19 C10 SING N N 1 4BN C18 C13 SING N N 2 4BN S1P "C1'" SING N N 3 4BN S1P C2P SING N N 4 4BN C11 C12 SING N N 5 4BN C11 C9 SING N N 6 4BN C20 C21 SING N N 7 4BN C20 "C1'" SING N N 8 4BN C20 C17 SING N N 9 4BN C10 C1 SING N N 10 4BN C10 C9 SING N N 11 4BN C10 C5 SING N N 12 4BN C13 C12 SING N N 13 4BN C13 C17 SING N N 14 4BN C13 C14 SING N N 15 4BN C8 C9 SING N N 16 4BN C8 C14 SING N N 17 4BN C8 C7 SING N N 18 4BN C1 C2 SING N N 19 4BN C6 C5 SING N N 20 4BN C6 C7 SING N N 21 4BN C5 C4 DOUB N N 22 4BN C15 C14 SING N N 23 4BN C15 C16 SING N N 24 4BN "C1'" "O1'" DOUB N N 25 4BN C2P C3P SING N N 26 4BN C17 C16 SING N N 27 4BN O1 C3 DOUB N N 28 4BN C4 C3 SING N N 29 4BN C3 C2 SING N N 30 4BN C3P N4P SING N N 31 4BN O5P C5P DOUB N N 32 4BN C5P N4P SING N N 33 4BN C5P C6P SING N N 34 4BN C6P C7P SING N N 35 4BN C7P N8P SING N N 36 4BN N8P C9P SING N N 37 4BN O9P C9P DOUB N N 38 4BN C9P CAP SING N N 39 4BN CAP OAP SING N N 40 4BN CAP CBP SING N N 41 4BN CBP CDP SING N N 42 4BN CBP CEP SING N N 43 4BN CBP CCP SING N N 44 4BN O6A CCP SING N N 45 4BN O6A P2A SING N N 46 4BN N6A C6A SING N N 47 4BN O5A P2A DOUB N N 48 4BN P2A O3A SING N N 49 4BN P2A O4A SING N N 50 4BN C6A C5A DOUB Y N 51 4BN C6A N1A SING Y N 52 4BN N7A C5A SING Y N 53 4BN N7A C8A DOUB Y N 54 4BN O3A P1A SING N N 55 4BN C5A C4A SING Y N 56 4BN N1A C2A DOUB Y N 57 4BN C8A N9A SING Y N 58 4BN P1A O2A DOUB N N 59 4BN P1A O1A SING N N 60 4BN P1A O5B SING N N 61 4BN C2A N3A SING Y N 62 4BN C4A N9A SING Y N 63 4BN C4A N3A DOUB Y N 64 4BN N9A C1B SING N N 65 4BN O5B C5B SING N N 66 4BN O4B C1B SING N N 67 4BN O4B C4B SING N N 68 4BN C1B C2B SING N N 69 4BN C5B C4B SING N N 70 4BN C2B C3B SING N N 71 4BN C2B O2B SING N N 72 4BN C4B C3B SING N N 73 4BN C3B O3B SING N N 74 4BN O3B P3B SING N N 75 4BN O9A P3B DOUB N N 76 4BN P3B O7A SING N N 77 4BN P3B O8A SING N N 78 4BN C2 H1 SING N N 79 4BN C2 H2 SING N N 80 4BN C4 H3 SING N N 81 4BN C1 H4 SING N N 82 4BN C1 H5 SING N N 83 4BN C19 H6 SING N N 84 4BN C19 H7 SING N N 85 4BN C19 H8 SING N N 86 4BN C9 H9 SING N N 87 4BN C11 H10 SING N N 88 4BN C11 H11 SING N N 89 4BN C12 H12 SING N N 90 4BN C12 H13 SING N N 91 4BN C18 H14 SING N N 92 4BN C18 H15 SING N N 93 4BN C18 H16 SING N N 94 4BN C17 H17 SING N N 95 4BN C20 H18 SING N N 96 4BN C21 H19 SING N N 97 4BN C21 H20 SING N N 98 4BN C21 H21 SING N N 99 4BN C16 H22 SING N N 100 4BN C16 H23 SING N N 101 4BN C15 H24 SING N N 102 4BN C15 H25 SING N N 103 4BN C14 H26 SING N N 104 4BN C8 H27 SING N N 105 4BN C7 H28 SING N N 106 4BN C7 H29 SING N N 107 4BN C6 H30 SING N N 108 4BN C6 H31 SING N N 109 4BN C2P H32 SING N N 110 4BN C2P H33 SING N N 111 4BN C3P H34 SING N N 112 4BN C3P H35 SING N N 113 4BN N4P H36 SING N N 114 4BN C6P H37 SING N N 115 4BN C6P H38 SING N N 116 4BN C7P H39 SING N N 117 4BN C7P H40 SING N N 118 4BN N8P H41 SING N N 119 4BN CAP H42 SING N N 120 4BN OAP H43 SING N N 121 4BN CDP H44 SING N N 122 4BN CDP H45 SING N N 123 4BN CDP H46 SING N N 124 4BN CEP H47 SING N N 125 4BN CEP H48 SING N N 126 4BN CEP H49 SING N N 127 4BN CCP H50 SING N N 128 4BN CCP H51 SING N N 129 4BN O4A H52 SING N N 130 4BN O1A H53 SING N N 131 4BN C5B H54 SING N N 132 4BN C5B H55 SING N N 133 4BN C4B H56 SING N N 134 4BN C3B H57 SING N N 135 4BN O8A H58 SING N N 136 4BN O7A H59 SING N N 137 4BN C2B H60 SING N N 138 4BN O2B H61 SING N N 139 4BN C1B H62 SING N N 140 4BN C2A H63 SING N N 141 4BN C8A H64 SING N N 142 4BN N6A H65 SING N N 143 4BN N6A H66 SING N N 144 # 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 4BN SMILES ACDLabs 12.01 "O=C7C=C6CCC5C(CCC1(C)C5CCC1C(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O)C)C6(C)CC7" 4BN InChI InChI 1.03 ;InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 ; 4BN InChIKey InChI 1.03 CJJBDUCNUMWUJX-ZKTJOKCMSA-N 4BN SMILES_CANONICAL CACTVS 3.385 "C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O[P](O)(O)=O)n6cnc7c(N)ncnc67" 4BN SMILES CACTVS 3.385 "C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O[P](O)(O)=O)n6cnc7c(N)ncnc67" 4BN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)OP(=O)(O)O)O" 4BN SMILES "OpenEye OEToolkits" 1.9.2 "CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)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 4BN "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} (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name) ; 4BN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;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)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4BN "Create component" 2014-10-15 RCSB 4BN "Initial release" 2014-10-29 RCSB #