data_0W3 # _chem_comp.id 0W3 _chem_comp.name "(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H72 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Ionomycin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-17 _chem_comp.pdbx_modified_date 2021-03-01 _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 709.005 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0W3 _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 4FGY _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 0W3 O0 O0 O 0 1 N N N -4.794 -14.290 -8.789 5.627 2.744 0.481 O0 0W3 1 0W3 O1 O1 O 0 1 N N N -3.810 -16.273 -11.084 3.418 -0.181 0.013 O1 0W3 2 0W3 C2 C2 C 0 1 N N R -4.463 -15.686 -8.724 5.249 1.351 0.440 C2 0W3 3 0W3 O2 O2 O 0 1 N N N -3.767 -11.961 -10.073 8.803 4.034 -0.837 O2 0W3 4 0W3 C3 C3 C 0 1 N N S -4.788 -16.393 -10.039 3.760 1.206 0.119 C3 0W3 5 0W3 O3 O3 O 0 1 N N N -5.219 -18.021 -12.348 3.124 -2.670 -0.863 O3 0W3 6 0W3 C4 C4 C 0 1 N N S -3.729 -13.511 -8.180 7.049 2.799 0.275 C4 0W3 7 0W3 O4 O4 O 0 1 N N N -5.950 -20.185 -11.628 2.909 -5.014 -1.485 O4 0W3 8 0W3 C5 C5 C 0 1 N N S -2.971 -17.453 -11.197 2.455 -0.527 1.020 C5 0W3 9 0W3 O5 O5 O 0 1 N N N -1.522 -26.457 -11.603 -2.713 -3.196 1.626 O5 0W3 10 0W3 C6 C6 C 0 1 N N N -3.052 -15.828 -8.135 6.114 0.775 -0.711 C6 0W3 11 0W3 O6 O6 O 0 1 N N N -0.107 -24.191 -12.447 -2.300 -1.024 1.985 O6 0W3 12 0W3 C7 C7 C 0 1 N N N -4.875 -17.903 -9.729 2.917 1.808 1.263 C7 0W3 13 0W3 O7 O7 O 0 1 N N N -1.785 -21.758 -5.285 -6.328 6.083 -3.139 O7 0W3 14 0W3 C8 C8 C 0 1 N N N -2.883 -14.496 -7.365 7.443 1.549 -0.536 C8 0W3 15 0W3 O8 O8 O 0 1 N N N -2.611 -19.774 -4.834 -6.460 8.225 -2.615 O8 0W3 16 0W3 C9 C9 C 0 1 N N N -3.545 -18.489 -10.207 1.739 0.802 1.370 C9 0W3 17 0W3 C10 C10 C 0 1 N N N -6.107 -15.736 -10.490 3.441 1.922 -1.195 C10 0W3 18 0W3 C11 C11 C 0 1 N N R -2.991 -12.986 -9.420 7.413 4.062 -0.508 C11 0W3 19 0W3 C12 C12 C 0 1 N N N -2.842 -17.965 -12.655 1.452 -1.543 0.469 C12 0W3 20 0W3 C13 C13 C 0 1 N N N -4.196 -12.378 -7.253 7.771 2.793 1.624 C13 0W3 21 0W3 C14 C14 C 0 1 N N S -4.176 -18.473 -13.221 2.169 -2.863 0.182 C14 0W3 22 0W3 C15 C15 C 0 1 N N N -2.784 -14.089 -10.454 7.116 5.295 0.348 C15 0W3 23 0W3 C16 C16 C 0 1 N N S -4.311 -19.994 -13.300 1.145 -3.915 -0.250 C16 0W3 24 0W3 C17 C17 C 0 1 N N R -5.731 -20.485 -13.001 1.862 -5.236 -0.537 C17 0W3 25 0W3 C18 C18 C 0 1 N N N -3.855 -20.437 -14.679 0.123 -4.123 0.869 C18 0W3 26 0W3 C19 C19 C 0 1 N N R -5.951 -21.990 -13.125 0.863 -6.245 -1.108 C19 0W3 27 0W3 C20 C20 C 0 1 N N N -7.420 -22.394 -13.015 0.190 -5.655 -2.320 C20 0W3 28 0W3 C21 C21 C 0 1 N N N -5.366 -22.543 -14.434 1.602 -7.524 -1.507 C21 0W3 29 0W3 C22 C22 C 0 1 N N N -7.867 -23.673 -13.212 -1.117 -5.632 -2.398 C22 0W3 30 0W3 C23 C23 C 0 1 N N N -7.067 -24.945 -13.564 -1.949 -6.065 -1.219 C23 0W3 31 0W3 C24 C24 C 0 1 N N R -5.722 -24.908 -12.823 -2.979 -4.980 -0.895 C24 0W3 32 0W3 C25 C25 C 0 1 N N R -3.949 -26.273 -11.631 -4.663 -4.212 0.783 C25 0W3 33 0W3 C26 C26 C 0 1 N N N -2.589 -25.675 -11.819 -3.834 -3.029 1.211 C26 0W3 34 0W3 C27 C27 C 0 1 N N N -1.199 -23.648 -12.413 -3.381 -0.642 1.605 C27 0W3 35 0W3 C28 C28 C 0 1 N N N -4.831 -26.148 -12.893 -3.740 -5.362 0.376 C28 0W3 36 0W3 C29 C29 C 0 1 N N S -1.353 -22.214 -12.770 -3.706 0.830 1.615 C29 0W3 37 0W3 C30 C30 C 0 1 N N N -2.470 -24.374 -12.164 -4.404 -1.636 1.120 C30 0W3 38 0W3 C31 C31 C 0 1 N N N -1.078 -21.143 -11.712 -2.423 1.637 1.407 C31 0W3 39 0W3 C32 C32 C 0 1 N N S -0.558 -21.625 -10.384 -2.762 3.128 1.356 C32 0W3 40 0W3 C33 C33 C 0 1 N N N -5.988 -24.586 -11.355 -3.963 -4.848 -2.058 C33 0W3 41 0W3 C34 C34 C 0 1 N N N -3.632 -27.712 -11.279 -5.553 -4.658 1.945 C34 0W3 42 0W3 C35 C35 C 0 1 N N N 0.452 -20.578 -9.928 -3.675 3.403 0.159 C35 0W3 43 0W3 C36 C36 C 0 1 N N N -2.836 -22.200 -13.061 -4.332 1.204 2.960 C36 0W3 44 0W3 C37 C37 C 0 1 N N R -0.218 -19.833 -8.772 -4.114 4.869 0.179 C37 0W3 45 0W3 C38 C38 C 0 1 N N N 0.032 -23.031 -10.405 -1.473 3.939 1.211 C38 0W3 46 0W3 C39 C39 C 0 1 N N N -0.297 -20.691 -7.500 -4.924 5.175 -1.082 C39 0W3 47 0W3 C40 C40 C 0 1 N N N 0.474 -18.494 -8.521 -4.979 5.125 1.415 C40 0W3 48 0W3 C41 C41 C 0 1 N N N -0.794 -19.824 -6.338 -5.257 6.668 -1.124 C41 0W3 49 0W3 C42 C42 C 0 1 N N N -1.792 -20.509 -5.428 -6.054 6.970 -2.366 C42 0W3 50 0W3 H2 H2 H 0 1 N N N -5.137 -16.132 -7.977 5.489 0.860 1.383 H2 0W3 51 0W3 HO2 HO2 H 0 1 N N N -3.298 -11.647 -10.837 9.105 4.807 -1.335 HO2 0W3 52 0W3 HO3 HO3 H 0 1 N N N -6.059 -18.322 -12.675 2.738 -2.367 -1.697 HO3 0W3 53 0W3 HO4 HO4 H 0 1 N N N -6.822 -20.467 -11.377 2.603 -4.665 -2.333 HO4 0W3 54 0W3 H5 H5 H 0 1 N N N -1.959 -17.195 -10.851 2.957 -0.929 1.901 H5 0W3 55 0W3 H6 H6 H 0 1 N N N -2.988 -16.692 -7.457 6.267 -0.296 -0.583 H6 0W3 56 0W3 H6A H6A H 0 1 N N N -2.297 -15.928 -8.929 5.664 0.989 -1.680 H6A 0W3 57 0W3 H7 H7 H 0 1 N N N -5.003 -18.068 -8.649 3.487 1.837 2.192 H7 0W3 58 0W3 H7A H7A H 0 1 N N N -5.715 -18.360 -10.272 2.559 2.803 0.999 H7A 0W3 59 0W3 H8 H8 H 0 1 N N N -1.828 -14.185 -7.342 7.848 1.836 -1.506 H8 0W3 60 0W3 H8A H8A H 0 1 N N N -3.262 -14.584 -6.336 8.165 0.947 0.018 H8A 0W3 61 0W3 HO8 HO8 H 0 1 N N N -3.183 -20.307 -4.295 -6.969 8.370 -3.424 HO8 0W3 62 0W3 H9 H9 H 0 1 N N N -3.708 -19.453 -10.711 0.960 1.031 0.642 H9 0W3 63 0W3 H9A H9A H 0 1 N N N -2.860 -18.630 -9.358 1.334 0.776 2.381 H9A 0W3 64 0W3 H10 H10 H 0 1 N N N -6.856 -15.828 -9.689 2.362 1.928 -1.353 H10 0W3 65 0W3 H10A H10A H 0 0 N N N -5.931 -14.672 -10.707 3.807 2.947 -1.149 H10A 0W3 66 0W3 H10B H10B H 0 0 N N N -6.476 -16.239 -11.396 3.926 1.400 -2.020 H10B 0W3 67 0W3 H11 H11 H 0 1 N N N -2.012 -12.589 -9.114 6.823 4.105 -1.423 H11 0W3 68 0W3 H12 H12 H 0 1 N N N -2.482 -17.140 -13.288 0.664 -1.709 1.203 H12 0W3 69 0W3 H12A H12A H 0 0 N N N -2.113 -18.789 -12.676 1.015 -1.158 -0.452 H12A 0W3 70 0W3 H13 H13 H 0 1 N N N -3.320 -11.852 -6.845 7.500 1.893 2.177 H13 0W3 71 0W3 H13A H13A H 0 0 N N N -4.816 -11.670 -7.823 8.848 2.809 1.460 H13A 0W3 72 0W3 H13B H13B H 0 0 N N N -4.787 -12.800 -6.427 7.477 3.673 2.197 H13B 0W3 73 0W3 H14 H14 H 0 1 N N N -4.316 -18.052 -14.227 2.680 -3.203 1.083 H14 0W3 74 0W3 H15 H15 H 0 1 N N N -2.194 -14.904 -10.009 7.376 6.195 -0.209 H15 0W3 75 0W3 H15A H15A H 0 0 N N N -3.761 -14.478 -10.776 6.056 5.317 0.600 H15A 0W3 76 0W3 H15B H15B H 0 0 N N N -2.248 -13.681 -11.323 7.706 5.252 1.264 H15B 0W3 77 0W3 H16 H16 H 0 1 N N N -3.633 -20.436 -12.555 0.634 -3.576 -1.151 H16 0W3 78 0W3 H17 H17 H 0 1 N N N -6.448 -19.952 -13.643 2.286 -5.628 0.387 H17 0W3 79 0W3 H18 H18 H 0 1 N N N -3.943 -21.530 -14.761 0.626 -4.517 1.752 H18 0W3 80 0W3 H18A H18A H 0 0 N N N -4.485 -19.960 -15.444 -0.346 -3.170 1.114 H18A 0W3 81 0W3 H18B H18B H 0 0 N N N -2.807 -20.141 -14.831 -0.639 -4.829 0.539 H18B 0W3 82 0W3 H19 H19 H 0 1 N N N -5.413 -22.472 -12.296 0.112 -6.479 -0.354 H19 0W3 83 0W3 H20 H20 H 0 1 N N N -8.144 -21.631 -12.769 0.786 -5.250 -3.125 H20 0W3 84 0W3 H21 H21 H 0 1 N N N -5.544 -23.627 -14.487 2.020 -7.995 -0.617 H21 0W3 85 0W3 H21A H21A H 0 0 N N N -5.851 -22.050 -15.289 0.905 -8.211 -1.988 H21A 0W3 86 0W3 H21B H21B H 0 0 N N N -4.284 -22.347 -14.463 2.406 -7.278 -2.200 H21B 0W3 87 0W3 H22 H22 H 0 1 N N N -8.933 -23.812 -13.106 -1.599 -5.303 -3.307 H22 0W3 88 0W3 H23 H23 H 0 1 N N N -7.634 -25.835 -13.255 -2.465 -6.995 -1.459 H23 0W3 89 0W3 H23A H23A H 0 0 N N N -6.890 -24.981 -14.649 -1.303 -6.221 -0.355 H23A 0W3 90 0W3 H24 H24 H 0 1 N N N -5.145 -24.070 -13.241 -2.468 -4.029 -0.741 H24 0W3 91 0W3 H25 H25 H 0 1 N N N -4.457 -25.788 -10.784 -5.288 -3.930 -0.065 H25 0W3 92 0W3 H28 H28 H 0 1 N N N -5.466 -27.042 -12.977 -4.334 -6.256 0.189 H28 0W3 93 0W3 H28A H28A H 0 0 N N N -4.182 -26.074 -13.778 -3.030 -5.559 1.180 H28A 0W3 94 0W3 H29 H29 H 0 1 N N N -0.788 -21.985 -13.686 -4.410 1.052 0.812 H29 0W3 95 0W3 H30 H30 H 0 1 N N N -3.049 -24.269 -13.094 -4.662 -1.416 0.084 H30 0W3 96 0W3 H30A H30A H 0 0 N N N -2.967 -23.816 -11.357 -5.298 -1.569 1.739 H30A 0W3 97 0W3 H31 H31 H 0 1 N N N -0.336 -20.446 -12.128 -1.737 1.448 2.233 H31 0W3 98 0W3 H31A H31A H 0 0 N N N -2.021 -20.607 -11.527 -1.954 1.339 0.470 H31A 0W3 99 0W3 H32 H32 H 0 1 N N N -1.394 -21.621 -9.669 -3.271 3.417 2.275 H32 0W3 100 0W3 H33 H33 H 0 1 N N N -5.035 -24.555 -10.807 -4.639 -4.014 -1.869 H33 0W3 101 0W3 H33A H33A H 0 0 N N N -6.486 -23.608 -11.279 -3.413 -4.667 -2.982 H33A 0W3 102 0W3 H33B H33B H 0 0 N N N -6.635 -25.362 -10.921 -4.539 -5.768 -2.153 H33B 0W3 103 0W3 H34 H34 H 0 1 N N N -3.004 -27.739 -10.376 -4.929 -5.021 2.762 H34 0W3 104 0W3 H34A H34A H 0 0 N N N -4.568 -28.258 -11.091 -6.149 -3.814 2.290 H34A 0W3 105 0W3 H34B H34B H 0 0 N N N -3.094 -28.184 -12.114 -6.214 -5.458 1.610 H34B 0W3 106 0W3 H35 H35 H 0 1 N N N 1.379 -21.062 -9.586 -3.134 3.198 -0.765 H35 0W3 107 0W3 H35A H35A H 0 0 N N N 0.682 -19.884 -10.750 -4.553 2.760 0.217 H35A 0W3 108 0W3 H36 H36 H 0 1 N N N -3.143 -21.185 -13.352 -3.655 0.924 3.767 H36 0W3 109 0W3 H36A H36A H 0 0 N N N -3.055 -22.899 -13.882 -4.509 2.279 2.991 H36A 0W3 110 0W3 H36B H36B H 0 0 N N N -3.389 -22.506 -12.161 -5.278 0.676 3.080 H36B 0W3 111 0W3 H37 H37 H 0 1 N N N -1.251 -19.614 -9.080 -3.234 5.511 0.211 H37 0W3 112 0W3 H38 H38 H 0 1 N N N 0.384 -23.297 -9.397 -1.703 5.003 1.277 H38 0W3 113 0W3 H38A H38A H 0 0 N N N -0.739 -23.747 -10.724 -0.781 3.667 2.008 H38A 0W3 114 0W3 H38B H38B H 0 0 N N N 0.877 -23.064 -11.109 -1.016 3.726 0.244 H38B 0W3 115 0W3 H39 H39 H 0 1 N N N -0.995 -21.525 -7.662 -4.339 4.909 -1.963 H39 0W3 116 0W3 H39A H39A H 0 0 N N N 0.701 -21.089 -7.262 -5.848 4.597 -1.071 H39A 0W3 117 0W3 H40 H40 H 0 1 N N N -0.022 -17.975 -7.688 -4.402 4.907 2.314 H40 0W3 118 0W3 H40A H40A H 0 0 N N N 1.530 -18.669 -8.267 -5.292 6.169 1.429 H40A 0W3 119 0W3 H40B H40B H 0 0 N N N 0.412 -17.874 -9.428 -5.858 4.483 1.383 H40B 0W3 120 0W3 H41 H41 H 0 1 N N N 0.076 -19.528 -5.733 -5.841 6.935 -0.243 H41 0W3 121 0W3 H41A H41A H 0 0 N N N -1.271 -18.926 -6.758 -4.333 7.246 -1.136 H41A 0W3 122 # # 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 0W3 O0 C2 SING N N 1 0W3 O0 C4 SING N N 2 0W3 C5 O1 SING N N 3 0W3 O1 C3 SING N N 4 0W3 C3 C2 SING N N 5 0W3 C2 C6 SING N N 6 0W3 C2 H2 SING N N 7 0W3 O2 C11 SING N N 8 0W3 O2 HO2 SING N N 9 0W3 C10 C3 SING N N 10 0W3 C3 C7 SING N N 11 0W3 C14 O3 SING N N 12 0W3 O3 HO3 SING N N 13 0W3 C11 C4 SING N N 14 0W3 C4 C8 SING N N 15 0W3 C4 C13 SING N N 16 0W3 C17 O4 SING N N 17 0W3 O4 HO4 SING N N 18 0W3 C12 C5 SING N N 19 0W3 C5 C9 SING N N 20 0W3 C5 H5 SING N N 21 0W3 C26 O5 DOUB N N 22 0W3 C6 C8 SING N N 23 0W3 C6 H6 SING N N 24 0W3 C6 H6A SING N N 25 0W3 O6 C27 DOUB N N 26 0W3 C9 C7 SING N N 27 0W3 C7 H7 SING N N 28 0W3 C7 H7A SING N N 29 0W3 C42 O7 DOUB N N 30 0W3 C8 H8 SING N N 31 0W3 C8 H8A SING N N 32 0W3 C42 O8 SING N N 33 0W3 O8 HO8 SING N N 34 0W3 C9 H9 SING N N 35 0W3 C9 H9A SING N N 36 0W3 C10 H10 SING N N 37 0W3 C10 H10A SING N N 38 0W3 C10 H10B SING N N 39 0W3 C15 C11 SING N N 40 0W3 C11 H11 SING N N 41 0W3 C14 C12 SING N N 42 0W3 C12 H12 SING N N 43 0W3 C12 H12A SING N N 44 0W3 C13 H13 SING N N 45 0W3 C13 H13A SING N N 46 0W3 C13 H13B SING N N 47 0W3 C16 C14 SING N N 48 0W3 C14 H14 SING N N 49 0W3 C15 H15 SING N N 50 0W3 C15 H15A SING N N 51 0W3 C15 H15B SING N N 52 0W3 C18 C16 SING N N 53 0W3 C16 C17 SING N N 54 0W3 C16 H16 SING N N 55 0W3 C19 C17 SING N N 56 0W3 C17 H17 SING N N 57 0W3 C18 H18 SING N N 58 0W3 C18 H18A SING N N 59 0W3 C18 H18B SING N N 60 0W3 C21 C19 SING N N 61 0W3 C19 C20 SING N N 62 0W3 C19 H19 SING N N 63 0W3 C22 C20 DOUB N Z 64 0W3 C20 H20 SING N N 65 0W3 C21 H21 SING N N 66 0W3 C21 H21A SING N N 67 0W3 C21 H21B SING N N 68 0W3 C23 C22 SING N N 69 0W3 C22 H22 SING N N 70 0W3 C23 C24 SING N N 71 0W3 C23 H23 SING N N 72 0W3 C23 H23A SING N N 73 0W3 C28 C24 SING N N 74 0W3 C24 C33 SING N N 75 0W3 C24 H24 SING N N 76 0W3 C28 C25 SING N N 77 0W3 C26 C25 SING N N 78 0W3 C25 C34 SING N N 79 0W3 C25 H25 SING N N 80 0W3 C30 C26 SING N N 81 0W3 C29 C27 SING N N 82 0W3 C27 C30 SING N N 83 0W3 C28 H28 SING N N 84 0W3 C28 H28A SING N N 85 0W3 C36 C29 SING N N 86 0W3 C29 C31 SING N N 87 0W3 C29 H29 SING N N 88 0W3 C30 H30 SING N N 89 0W3 C30 H30A SING N N 90 0W3 C31 C32 SING N N 91 0W3 C31 H31 SING N N 92 0W3 C31 H31A SING N N 93 0W3 C38 C32 SING N N 94 0W3 C32 C35 SING N N 95 0W3 C32 H32 SING N N 96 0W3 C33 H33 SING N N 97 0W3 C33 H33A SING N N 98 0W3 C33 H33B SING N N 99 0W3 C34 H34 SING N N 100 0W3 C34 H34A SING N N 101 0W3 C34 H34B SING N N 102 0W3 C35 C37 SING N N 103 0W3 C35 H35 SING N N 104 0W3 C35 H35A SING N N 105 0W3 C36 H36 SING N N 106 0W3 C36 H36A SING N N 107 0W3 C36 H36B SING N N 108 0W3 C37 C40 SING N N 109 0W3 C37 C39 SING N N 110 0W3 C37 H37 SING N N 111 0W3 C38 H38 SING N N 112 0W3 C38 H38A SING N N 113 0W3 C38 H38B SING N N 114 0W3 C39 C41 SING N N 115 0W3 C39 H39 SING N N 116 0W3 C39 H39A SING N N 117 0W3 C40 H40 SING N N 118 0W3 C40 H40A SING N N 119 0W3 C40 H40B SING N N 120 0W3 C41 C42 SING N N 121 0W3 C41 H41 SING N N 122 0W3 C41 H41A SING N N 123 # # 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 0W3 SMILES ACDLabs 12.01 "O=C(O)CCC(C)CC(C)CC(C(=O)CC(=O)C(C)CC(C)C/C=C\C(C)C(O)C(C)C(O)CC2OC(C1OC(CC1)(C(O)C)C)(C)CC2)C" 0W3 InChI InChI 1.03 "InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,25-33,36-37,39,42,45,48H,12,14-24H2,1-10H3,(H,46,47)/b13-11-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1" 0W3 InChIKey InChI 1.03 OQWWWMDCZGMEFT-PUAVNTAHSA-N 0W3 SMILES_CANONICAL CACTVS 3.370 "C[C@H](CCC(O)=O)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)O" 0W3 SMILES CACTVS 3.370 "C[CH](CCC(O)=O)C[CH](C)C[CH](C)C(=O)CC(=O)[CH](C)C[CH](C)CC=C[CH](C)[CH](O)[CH](C)[CH](O)C[CH]1CC[C](C)(O1)[CH]2CC[C](C)(O2)[CH](C)O" 0W3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)C/C=C\[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O" 0W3 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCC(=O)O)CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC=CC(C)C(C(C)C(CC1CCC(O1)(C)C2CCC(O2)(C)C(C)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 0W3 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid" 0W3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(Z,4R,6S,8S,12R,14R,18R,19R,20S,21S)-4,6,8,12,14,18,20-heptamethyl-22-[(2S,5S)-5-methyl-5-[(2R,5S)-5-methyl-5-[(1R)-1-oxidanylethyl]oxolan-2-yl]oxolan-2-yl]-19,21-bis(oxidanyl)-9,11-bis(oxidanylidene)docos-16-enoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0W3 "Create component" 2012-07-17 RCSB 0W3 "Other modification" 2012-07-17 RCSB 0W3 "Initial release" 2013-03-20 RCSB 0W3 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0W3 _pdbx_chem_comp_synonyms.name Ionomycin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##