data_5TW # _chem_comp.id 5TW _chem_comp.name 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA _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 2015-12-01 _chem_comp.pdbx_modified_date 2016-02-12 _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 ? _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 5CXI _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 5TW C10 C1 C 0 1 N N N -1.758 7.098 21.816 -18.544 3.748 1.597 C10 5TW 1 5TW C19 C2 C 0 1 N N N -8.695 5.266 18.906 -11.225 1.127 1.087 C19 5TW 2 5TW C11 C3 C 0 1 N N N -2.806 7.306 20.913 -17.404 3.466 0.971 C11 5TW 3 5TW C12 C4 C 0 1 N N N -2.945 6.374 19.869 -16.213 4.388 1.173 C12 5TW 4 5TW C13 C5 C 0 1 N N R -3.794 8.319 21.104 -17.205 2.263 0.103 C13 5TW 5 5TW C18 C6 C 0 1 N N N -7.185 5.415 18.633 -12.252 2.289 1.181 C18 5TW 6 5TW C17 C7 C 0 1 N N S -6.776 6.278 19.813 -13.599 1.561 1.127 C17 5TW 7 5TW C20 C8 C 0 1 N N N -7.801 8.145 18.474 -13.286 1.165 -1.344 C20 5TW 8 5TW C21 C9 C 0 1 N N N -3.565 9.396 20.046 -16.813 2.780 -1.282 C21 5TW 9 5TW C16 C10 C 0 1 N N S -7.852 7.332 19.781 -13.336 0.494 0.030 C16 5TW 10 5TW C15 C11 C 0 1 N N N -7.659 8.235 20.988 -14.487 -0.492 0.079 C15 5TW 11 5TW C14 C12 C 0 1 N N N -6.260 8.854 20.960 -15.761 0.270 -0.308 C14 5TW 12 5TW S01 S1 S 0 1 N N N -12.206 5.272 18.175 -8.743 -1.470 -1.720 S01 5TW 13 5TW C02 C13 C 0 1 N N N -11.486 5.936 19.624 -9.821 -0.936 -0.502 C02 5TW 14 5TW C03 C14 C 0 1 N N N -10.827 8.241 20.215 -11.960 -1.601 -1.566 C03 5TW 15 5TW C04 C15 C 0 1 N N S -10.416 7.009 19.406 -11.204 -0.465 -0.873 C04 5TW 16 5TW C05 C16 C 0 1 N N R -9.071 6.418 19.861 -11.957 -0.047 0.391 C05 5TW 17 5TW O06 O1 O 0 1 N N N -11.794 5.577 20.760 -9.472 -0.937 0.660 O06 5TW 18 5TW C07 C17 C 0 1 N N N -3.763 8.967 22.502 -18.423 1.391 -0.086 C07 5TW 19 5TW C08 C18 C 0 1 N N N -2.319 9.177 22.989 -19.324 1.378 1.149 C08 5TW 20 5TW C09 C19 C 0 1 N N N -1.529 8.023 22.836 -19.676 2.818 1.475 C09 5TW 21 5TW O22 O2 O 0 1 N N N -0.608 7.807 23.622 -20.823 3.179 1.631 O22 5TW 22 5TW C23 C20 C 0 1 N N S -5.207 7.733 20.967 -16.005 1.463 0.611 C23 5TW 23 5TW C24 C21 C 0 1 N N S -5.388 6.878 19.727 -14.782 2.394 0.666 C24 5TW 24 5TW C25 C22 C 0 1 N N N -4.351 5.785 19.778 -15.038 3.531 1.655 C25 5TW 25 5TW C32 C23 C 0 1 N N N -12.692 2.779 19.353 -6.179 -2.406 -1.603 C32 5TW 26 5TW C33 C24 C 0 1 N N N -13.374 4.083 18.930 -7.305 -1.890 -0.704 C33 5TW 27 5TW N34 N1 N 0 1 N N N -13.698 1.852 19.902 -5.015 -2.746 -0.781 N34 5TW 28 5TW C35 C25 C 0 1 N N N -14.342 0.927 19.164 -3.897 -3.224 -1.362 C35 5TW 29 5TW O36 O3 O 0 1 N N N -14.150 0.775 17.959 -3.854 -3.373 -2.564 O36 5TW 30 5TW H1 H1 H 0 1 N N N -1.129 6.225 21.724 -18.636 4.646 2.190 H1 5TW 31 5TW H2 H2 H 0 1 N N N -9.263 5.347 17.967 -10.364 1.436 0.495 H2 5TW 32 5TW H3 H3 H 0 1 N N N -8.904 4.295 19.378 -10.904 0.829 2.086 H3 5TW 33 5TW H4 H4 H 0 1 N N N -2.231 5.553 20.034 -15.956 4.871 0.230 H4 5TW 34 5TW H5 H5 H 0 1 N N N -2.713 6.876 18.918 -16.453 5.143 1.921 H5 5TW 35 5TW H6 H6 H 0 1 N N N -6.672 4.442 18.644 -12.142 2.826 2.124 H6 5TW 36 5TW H7 H7 H 0 1 N N N -6.993 5.920 17.675 -12.145 2.967 0.335 H7 5TW 37 5TW H8 H8 H 0 1 N N N -6.864 5.692 20.740 -13.817 1.093 2.087 H8 5TW 38 5TW H9 H9 H 0 1 N N N -8.597 8.904 18.482 -12.484 1.903 -1.360 H9 5TW 39 5TW H10 H10 H 0 1 N N N -6.823 8.641 18.389 -13.101 0.411 -2.110 H10 5TW 40 5TW H11 H11 H 0 1 N N N -7.946 7.471 17.617 -14.238 1.658 -1.543 H11 5TW 41 5TW H12 H12 H 0 1 N N N -4.313 10.194 20.166 -15.938 3.425 -1.195 H12 5TW 42 5TW H13 H13 H 0 1 N N N -2.556 9.818 20.165 -16.579 1.937 -1.932 H13 5TW 43 5TW H14 H14 H 0 1 N N N -3.661 8.952 19.044 -17.641 3.347 -1.707 H14 5TW 44 5TW H15 H15 H 0 1 N N N -8.412 9.036 20.968 -14.311 -1.303 -0.627 H15 5TW 45 5TW H16 H16 H 0 1 N N N -7.777 7.644 21.908 -14.589 -0.894 1.087 H16 5TW 46 5TW H17 H17 H 0 1 N N N -6.123 9.492 21.845 -15.664 0.625 -1.334 H17 5TW 47 5TW H18 H18 H 0 1 N N N -6.145 9.460 20.050 -16.613 -0.407 -0.247 H18 5TW 48 5TW H19 H19 H 0 1 N N N -10.078 9.035 20.081 -12.960 -1.260 -1.834 H19 5TW 49 5TW H20 H20 H 0 1 N N N -11.807 8.599 19.866 -11.424 -1.899 -2.466 H20 5TW 50 5TW H21 H21 H 0 1 N N N -10.893 7.975 21.280 -12.036 -2.452 -0.889 H21 5TW 51 5TW H22 H22 H 0 1 N N N -10.363 7.268 18.338 -11.128 0.386 -1.550 H22 5TW 52 5TW H23 H23 H 0 1 N N N -9.171 6.026 20.884 -12.049 -0.892 1.073 H23 5TW 53 5TW H24 H24 H 0 1 N N N -4.271 9.942 22.457 -18.994 1.762 -0.937 H24 5TW 54 5TW H25 H25 H 0 1 N N N -4.289 8.312 23.212 -18.098 0.372 -0.297 H25 5TW 55 5TW H26 H26 H 0 1 N N N -1.866 9.995 22.409 -20.233 0.814 0.937 H26 5TW 56 5TW H27 H27 H 0 1 N N N -2.342 9.451 24.054 -18.795 0.927 1.988 H27 5TW 57 5TW H28 H28 H 0 1 N N N -5.396 7.101 21.847 -16.213 1.103 1.619 H28 5TW 58 5TW H29 H29 H 0 1 N N N -5.278 7.483 18.815 -14.577 2.806 -0.322 H29 5TW 59 5TW H30 H30 H 0 1 N N N -4.535 5.154 20.660 -14.145 4.151 1.732 H30 5TW 60 5TW H31 H31 H 0 1 N N N -4.427 5.173 18.867 -15.272 3.113 2.635 H31 5TW 61 5TW H32 H32 H 0 1 N N N -12.208 2.319 18.479 -6.518 -3.294 -2.137 H32 5TW 62 5TW H33 H33 H 0 1 N N N -11.934 2.994 20.121 -5.904 -1.633 -2.320 H33 5TW 63 5TW H34 H34 H 0 1 N N N -13.826 4.549 19.818 -6.965 -1.003 -0.170 H34 5TW 64 5TW H35 H35 H 0 1 N N N -14.161 3.848 18.198 -7.580 -2.663 0.013 H35 5TW 65 5TW H36 H36 H 0 1 N N N -13.914 1.913 20.876 -5.049 -2.628 0.181 H36 5TW 66 5TW C1 C26 C 0 1 N N N ? ? ? -2.699 -3.575 -0.516 C1 5TW 67 5TW C2 C27 C 0 1 N N N ? ? ? -1.574 -4.090 -1.414 C2 5TW 68 5TW N1 N2 N 0 1 N N N ? ? ? -0.410 -4.431 -0.592 N1 5TW 69 5TW C3 C28 C 0 1 N N N ? ? ? 0.709 -4.909 -1.173 C3 5TW 70 5TW O1 O4 O 0 1 N N N ? ? ? 0.784 -4.976 -2.382 O1 5TW 71 5TW C5 C29 C 0 1 N N N ? ? ? 1.866 -5.360 -0.320 C5 5TW 72 5TW C4 C30 C 0 1 N N N ? ? ? 3.049 -4.411 -0.522 C4 5TW 73 5TW C6 C31 C 0 1 N N N ? ? ? 3.558 -4.528 -1.960 C6 5TW 74 5TW C7 C32 C 0 1 N N N ? ? ? 2.600 -2.973 -0.255 C7 5TW 75 5TW C8 C33 C 0 1 N N N ? ? ? 4.172 -4.782 0.449 C8 5TW 76 5TW O2 O5 O 0 1 N N N ? ? ? 1.477 -5.351 1.055 O2 5TW 77 5TW O3 O6 O 0 1 N N N ? ? ? 5.277 -3.895 0.260 O3 5TW 78 5TW P1 P1 P 0 1 N N N ? ? ? 6.637 -3.995 1.116 P1 5TW 79 5TW O6 O7 O 0 1 N N N ? ? ? 6.324 -3.672 2.662 O6 5TW 80 5TW O4 O8 O 0 1 N N N ? ? ? 7.194 -5.361 1.000 O4 5TW 81 5TW O5 O9 O 0 1 N N N ? ? ? 7.705 -2.931 0.552 O5 5TW 82 5TW P2 P2 P 0 1 N N N ? ? ? 9.306 -2.790 0.656 P2 5TW 83 5TW O7 O10 O 0 1 N N N ? ? ? 9.745 -3.151 2.023 O7 5TW 84 5TW O9 O11 O 0 1 N N N ? ? ? 10.002 -3.777 -0.409 O9 5TW 85 5TW O8 O12 O 0 1 N N N ? ? ? 9.733 -1.270 0.339 O8 5TW 86 5TW C9 C34 C 0 1 N N N ? ? ? 11.077 -0.800 0.452 C9 5TW 87 5TW C22 C35 C 0 1 N N N ? ? ? 11.132 0.683 0.079 C22 5TW 88 5TW C26 C36 C 0 1 N N N ? ? ? 12.552 1.232 0.318 C26 5TW 89 5TW C27 C37 C 0 1 N N N ? ? ? 12.993 1.760 -1.069 C27 5TW 90 5TW C28 C38 C 0 1 N N N ? ? ? 11.634 1.957 -1.788 C28 5TW 91 5TW O10 O13 O 0 1 N N N ? ? ? 10.840 0.846 -1.319 O10 5TW 92 5TW O11 O14 O 0 1 N N N ? ? ? 12.523 2.295 1.272 O11 5TW 93 5TW P3 P3 P 0 1 N N N ? ? ? 13.328 2.244 2.665 P3 5TW 94 5TW O12 O15 O 0 1 N N N ? ? ? 12.947 1.024 3.411 O12 5TW 95 5TW O13 O16 O 0 1 N N N ? ? ? 14.911 2.221 2.371 O13 5TW 96 5TW O14 O17 O 0 1 N N N ? ? ? 12.965 3.545 3.542 O14 5TW 97 5TW O15 O18 O 0 1 N N N ? ? ? 13.689 3.001 -0.945 O15 5TW 98 5TW N2 N3 N 0 1 Y N N ? ? ? 11.023 3.230 -1.397 N2 5TW 99 5TW C30 C39 C 0 1 Y N N ? ? ? 10.060 3.404 -0.449 C30 5TW 100 5TW N3 N4 N 0 1 Y N N ? ? ? 9.748 4.664 -0.358 N3 5TW 101 5TW C34 C40 C 0 1 Y N N ? ? ? 10.489 5.377 -1.240 C34 5TW 102 5TW C36 C41 C 0 1 Y N N ? ? ? 11.321 4.466 -1.913 C36 5TW 103 5TW C29 C42 C 0 1 Y N N ? ? ? 10.583 6.737 -1.581 C29 5TW 104 5TW N5 N5 N 0 1 Y N N ? ? ? 11.447 7.095 -2.525 N5 5TW 105 5TW C37 C43 C 0 1 Y N N ? ? ? 12.204 6.201 -3.134 C37 5TW 106 5TW N6 N6 N 0 1 Y N N ? ? ? 12.156 4.918 -2.842 N6 5TW 107 5TW N4 N7 N 0 1 N N N ? ? ? 9.793 7.681 -0.949 N4 5TW 108 5TW H37 H37 H 0 1 N N N ? ? ? -2.360 -2.687 0.018 H37 5TW 109 5TW H38 H38 H 0 1 N N N ? ? ? -2.975 -4.347 0.202 H38 5TW 110 5TW H39 H39 H 0 1 N N N ? ? ? -1.913 -4.978 -1.949 H39 5TW 111 5TW H40 H40 H 0 1 N N N ? ? ? -1.298 -3.318 -2.132 H40 5TW 112 5TW H41 H41 H 0 1 N N N ? ? ? -0.444 -4.312 0.370 H41 5TW 113 5TW H42 H42 H 0 1 N N N ? ? ? 2.158 -6.370 -0.609 H42 5TW 114 5TW H43 H43 H 0 1 N N N ? ? ? 2.794 -4.163 -2.646 H43 5TW 115 5TW H44 H44 H 0 1 N N N ? ? ? 4.464 -3.933 -2.074 H44 5TW 116 5TW H45 H45 H 0 1 N N N ? ? ? 3.778 -5.572 -2.183 H45 5TW 117 5TW H46 H46 H 0 1 N N N ? ? ? 2.237 -2.889 0.769 H46 5TW 118 5TW H47 H47 H 0 1 N N N ? ? ? 3.442 -2.296 -0.399 H47 5TW 119 5TW H48 H48 H 0 1 N N N ? ? ? 1.800 -2.708 -0.947 H48 5TW 120 5TW H49 H49 H 0 1 N N N ? ? ? 3.810 -4.699 1.473 H49 5TW 121 5TW H50 H50 H 0 1 N N N ? ? ? 4.492 -5.807 0.259 H50 5TW 122 5TW H51 H51 H 0 1 N N N ? ? ? 1.204 -4.483 1.381 H51 5TW 123 5TW H52 H52 H 0 1 N N N ? ? ? 5.955 -2.791 2.813 H52 5TW 124 5TW H53 H53 H 0 1 N N N ? ? ? 9.759 -3.598 -1.328 H53 5TW 125 5TW H54 H54 H 0 1 N N N ? ? ? 11.422 -0.929 1.478 H54 5TW 126 5TW H55 H55 H 0 1 N N N ? ? ? 11.719 -1.368 -0.222 H55 5TW 127 5TW H56 H56 H 0 1 N N N ? ? ? 10.413 1.242 0.678 H56 5TW 128 5TW H57 H57 H 0 1 N N N ? ? ? 13.217 0.435 0.652 H57 5TW 129 5TW H58 H58 H 0 1 N N N ? ? ? 13.605 1.023 -1.589 H58 5TW 130 5TW H59 H59 H 0 1 N N N ? ? ? 11.761 1.908 -2.870 H59 5TW 131 5TW H60 H60 H 0 1 N N N ? ? ? 15.232 2.992 1.884 H60 5TW 132 5TW H61 H61 H 0 1 N N N ? ? ? 13.415 3.580 4.398 H61 5TW 133 5TW H62 H62 H 0 1 N N N ? ? ? 13.985 3.372 -1.787 H62 5TW 134 5TW H63 H63 H 0 1 N N N ? ? ? 9.620 2.613 0.141 H63 5TW 135 5TW H64 H64 H 0 1 N N N ? ? ? 12.894 6.536 -3.895 H64 5TW 136 5TW H65 H65 H 0 1 N N N ? ? ? 9.165 7.407 -0.262 H65 5TW 137 5TW H66 H66 H 0 1 N N N ? ? ? 9.867 8.617 -1.193 H66 5TW 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 5TW O36 C35 DOUB N N 1 5TW S01 C33 SING N N 2 5TW S01 C02 SING N N 3 5TW C20 C16 SING N N 4 5TW C18 C19 SING N N 5 5TW C18 C17 SING N N 6 5TW C19 C05 SING N N 7 5TW C33 C32 SING N N 8 5TW C35 N34 SING N N 9 5TW C32 N34 SING N N 10 5TW C04 C02 SING N N 11 5TW C04 C05 SING N N 12 5TW C04 C03 SING N N 13 5TW C02 O06 DOUB N N 14 5TW C24 C25 SING N N 15 5TW C24 C17 SING N N 16 5TW C24 C23 SING N N 17 5TW C25 C12 SING N N 18 5TW C16 C17 SING N N 19 5TW C16 C05 SING N N 20 5TW C16 C15 SING N N 21 5TW C12 C11 SING N N 22 5TW C21 C13 SING N N 23 5TW C11 C13 SING N N 24 5TW C11 C10 DOUB N N 25 5TW C14 C23 SING N N 26 5TW C14 C15 SING N N 27 5TW C23 C13 SING N N 28 5TW C13 C07 SING N N 29 5TW C10 C09 SING N N 30 5TW C07 C08 SING N N 31 5TW C09 C08 SING N N 32 5TW C09 O22 DOUB N N 33 5TW C10 H1 SING N N 34 5TW C19 H2 SING N N 35 5TW C19 H3 SING N N 36 5TW C12 H4 SING N N 37 5TW C12 H5 SING N N 38 5TW C18 H6 SING N N 39 5TW C18 H7 SING N N 40 5TW C17 H8 SING N N 41 5TW C20 H9 SING N N 42 5TW C20 H10 SING N N 43 5TW C20 H11 SING N N 44 5TW C21 H12 SING N N 45 5TW C21 H13 SING N N 46 5TW C21 H14 SING N N 47 5TW C15 H15 SING N N 48 5TW C15 H16 SING N N 49 5TW C14 H17 SING N N 50 5TW C14 H18 SING N N 51 5TW C03 H19 SING N N 52 5TW C03 H20 SING N N 53 5TW C03 H21 SING N N 54 5TW C04 H22 SING N N 55 5TW C05 H23 SING N N 56 5TW C07 H24 SING N N 57 5TW C07 H25 SING N N 58 5TW C08 H26 SING N N 59 5TW C08 H27 SING N N 60 5TW C23 H28 SING N N 61 5TW C24 H29 SING N N 62 5TW C25 H30 SING N N 63 5TW C25 H31 SING N N 64 5TW C32 H32 SING N N 65 5TW C32 H33 SING N N 66 5TW C33 H34 SING N N 67 5TW C33 H35 SING N N 68 5TW N34 H36 SING N N 69 5TW C35 C1 SING N N 70 5TW C1 C2 SING N N 71 5TW C2 N1 SING N N 72 5TW N1 C3 SING N N 73 5TW C3 O1 DOUB N N 74 5TW C3 C5 SING N N 75 5TW C5 C4 SING N N 76 5TW C4 C6 SING N N 77 5TW C4 C7 SING N N 78 5TW C4 C8 SING N N 79 5TW C5 O2 SING N N 80 5TW C8 O3 SING N N 81 5TW O3 P1 SING N N 82 5TW P1 O6 SING N N 83 5TW P1 O4 DOUB N N 84 5TW P1 O5 SING N N 85 5TW O5 P2 SING N N 86 5TW P2 O7 DOUB N N 87 5TW P2 O9 SING N N 88 5TW P2 O8 SING N N 89 5TW O8 C9 SING N N 90 5TW C9 C22 SING N N 91 5TW C22 C26 SING N N 92 5TW C26 C27 SING N N 93 5TW C27 C28 SING N N 94 5TW C28 O10 SING N N 95 5TW O10 C22 SING N N 96 5TW C26 O11 SING N N 97 5TW O11 P3 SING N N 98 5TW P3 O12 DOUB N N 99 5TW P3 O13 SING N N 100 5TW P3 O14 SING N N 101 5TW C27 O15 SING N N 102 5TW C28 N2 SING N N 103 5TW N2 C30 SING Y N 104 5TW C30 N3 DOUB Y N 105 5TW N3 C34 SING Y N 106 5TW C34 C36 DOUB Y N 107 5TW C36 N2 SING Y N 108 5TW C34 C29 SING Y N 109 5TW C29 N5 DOUB Y N 110 5TW N5 C37 SING Y N 111 5TW C37 N6 DOUB Y N 112 5TW N6 C36 SING Y N 113 5TW C29 N4 SING N N 114 5TW C1 H37 SING N N 115 5TW C1 H38 SING N N 116 5TW C2 H39 SING N N 117 5TW C2 H40 SING N N 118 5TW N1 H41 SING N N 119 5TW C5 H42 SING N N 120 5TW C6 H43 SING N N 121 5TW C6 H44 SING N N 122 5TW C6 H45 SING N N 123 5TW C7 H46 SING N N 124 5TW C7 H47 SING N N 125 5TW C7 H48 SING N N 126 5TW C8 H49 SING N N 127 5TW C8 H50 SING N N 128 5TW O2 H51 SING N N 129 5TW O6 H52 SING N N 130 5TW O9 H53 SING N N 131 5TW C9 H54 SING N N 132 5TW C9 H55 SING N N 133 5TW C22 H56 SING N N 134 5TW C26 H57 SING N N 135 5TW C27 H58 SING N N 136 5TW C28 H59 SING N N 137 5TW O13 H60 SING N N 138 5TW O14 H61 SING N N 139 5TW O15 H62 SING N N 140 5TW C30 H63 SING N N 141 5TW C37 H64 SING N N 142 5TW N4 H65 SING N N 143 5TW N4 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 5TW 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 ; 5TW InChIKey InChI 1.03 CJJBDUCNUMWUJX-OFYMOSBZSA-N 5TW 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(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67" 5TW 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)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67" 5TW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "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(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" 5TW SMILES "OpenEye OEToolkits" 2.0.4 "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 5TW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 ;~{S}-[2-[3-[[4-[[[(2~{R},3~{S},4~{R},5~{S})-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] (2~{S})-2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-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 5TW "Create component" 2015-12-01 RCSB 5TW "Initial release" 2016-02-17 RCSB #