data_EY5 # _chem_comp.id EY5 _chem_comp.name "Erythromycin D" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H65 N O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-15 _chem_comp.pdbx_modified_date 2018-11-12 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 703.901 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EY5 _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 2JJO _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 EY5 O1 O1 O 0 1 N N N -13.189 -3.110 29.643 0.610 1.158 -1.891 O1 EY5 1 EY5 C1 C1 C 0 1 N N N -14.309 -2.680 29.965 0.684 2.289 -1.467 C1 EY5 2 EY5 O2 O2 O 0 1 N N N -14.680 -1.336 29.668 1.826 2.938 -1.315 O2 EY5 3 EY5 C13 C13 C 0 1 N N R -13.696 -0.460 29.113 3.139 2.578 -1.731 C13 EY5 4 EY5 C36 C36 C 0 1 N N N -13.832 0.900 29.790 3.201 1.477 -2.779 C36 EY5 5 EY5 C37 C37 C 0 1 N N N -13.812 0.779 31.287 2.559 1.972 -4.076 C37 EY5 6 EY5 C12 C12 C 0 1 N N R -13.955 -0.388 27.616 4.031 2.247 -0.524 C12 EY5 7 EY5 C35 C35 C 0 1 N N N -15.454 -0.336 27.319 5.492 2.468 -0.943 C35 EY5 8 EY5 C11 C11 C 0 1 N N S -13.289 -1.563 26.879 3.839 0.816 -0.064 C11 EY5 9 EY5 O12 O12 O 0 1 N N N -11.848 -1.549 26.982 2.458 0.448 -0.111 O12 EY5 10 EY5 C10 C10 C 0 1 N N R -13.650 -1.628 25.387 4.377 0.519 1.332 C10 EY5 11 EY5 C34 C34 C 0 1 N N N -13.115 -0.380 24.645 4.455 1.743 2.230 C34 EY5 12 EY5 C2 C2 C 0 1 N N R -15.415 -3.422 30.695 -0.607 2.994 -1.131 C2 EY5 13 EY5 C30 C30 C 0 1 N N N -14.925 -3.722 32.110 -0.353 4.476 -0.855 C30 EY5 14 EY5 C3 C3 C 0 1 N N S -15.934 -4.642 29.932 -1.428 2.346 -0.044 C3 EY5 15 EY5 O3 O3 O 0 1 N N N -17.135 -5.076 30.616 -2.189 1.265 -0.611 O3 EY5 16 EY5 C14 C14 C 0 1 N N R -17.350 -6.459 30.786 -3.331 1.688 -1.358 C14 EY5 17 EY5 O4 O4 O 0 1 N N N -18.522 -6.802 30.042 -4.223 2.403 -0.501 O4 EY5 18 EY5 C18 C18 C 0 1 N N S -19.753 -6.244 30.492 -4.684 1.649 0.622 C18 EY5 19 EY5 C21 C21 C 0 1 N N N -20.863 -6.726 29.548 -5.604 2.521 1.479 C21 EY5 20 EY5 C17 C17 C 0 1 N N S -19.990 -6.740 31.903 -5.456 0.423 0.130 C17 EY5 21 EY5 O6 O6 O 0 1 N N N -21.226 -6.209 32.399 -5.868 -0.364 1.249 O6 EY5 22 EY5 C16 C16 C 0 1 N N R -18.837 -6.425 32.879 -4.546 -0.414 -0.776 C16 EY5 23 EY5 C19 C19 C 0 1 N N N -19.096 -7.164 34.196 -5.333 -1.600 -1.336 C19 EY5 24 EY5 O5 O5 O 0 1 N N N -18.847 -5.033 33.206 -3.431 -0.893 -0.022 O5 EY5 25 EY5 C15 C15 C 0 1 N N N -17.476 -6.813 32.277 -4.049 0.462 -1.930 C15 EY5 26 EY5 C4 C4 C 0 1 N N S -16.193 -4.350 28.429 -0.714 1.862 1.206 C4 EY5 27 EY5 C31 C31 C 0 1 N N N -17.541 -3.631 28.203 0.662 2.476 1.395 C31 EY5 28 EY5 C5 C5 C 0 1 N N R -16.008 -5.620 27.581 -0.683 0.340 1.259 C5 EY5 29 EY5 C6 C6 C 0 1 N N R -14.587 -5.812 27.014 -0.160 -0.215 2.577 C6 EY5 30 EY5 C32 C32 C 0 1 N N N -14.404 -7.248 26.532 -1.229 -1.188 3.128 C32 EY5 31 EY5 O10 O10 O 0 1 N N N -13.612 -5.631 28.068 0.008 0.814 3.550 O10 EY5 32 EY5 C7 C7 C 0 1 N N N -14.436 -4.824 25.828 1.129 -1.008 2.397 C7 EY5 33 EY5 C8 C8 C 0 1 N N R -13.057 -4.244 25.543 2.357 -0.224 2.865 C8 EY5 34 EY5 C33 C33 C 0 1 N N N -12.199 -5.256 24.769 2.700 -0.660 4.298 C33 EY5 35 EY5 C9 C9 C 0 1 N N N -13.134 -2.937 24.788 3.526 -0.550 1.972 C9 EY5 36 EY5 O11 O11 O 0 1 N N N -12.710 -2.908 23.656 3.795 -1.714 1.759 O11 EY5 37 EY5 O7 O7 O 0 1 N N N -16.879 -5.658 26.456 0.026 -0.196 0.148 O7 EY5 38 EY5 C22 C22 C 0 1 N N S -17.967 -6.573 26.590 -0.353 -1.530 -0.196 C22 EY5 39 EY5 O9 O9 O 0 1 N N N -17.533 -7.927 26.681 -0.222 -2.373 0.950 O9 EY5 40 EY5 C26 C26 C 0 1 N N R -18.625 -8.837 26.847 -0.603 -3.731 0.722 C26 EY5 41 EY5 C27 C27 C 0 1 N N N -18.045 -10.212 27.058 -0.449 -4.529 2.018 C27 EY5 42 EY5 C25 C25 C 0 1 N N N -19.577 -8.781 25.646 0.296 -4.337 -0.360 C25 EY5 43 EY5 C24 C24 C 0 1 N N S -20.016 -7.325 25.379 0.182 -3.497 -1.636 C24 EY5 44 EY5 N1 N1 N 0 1 N N N -20.890 -7.099 24.186 1.098 -4.026 -2.655 N1 EY5 45 EY5 C29 C29 C 0 1 N N N -22.176 -7.788 24.376 2.475 -4.083 -2.147 C29 EY5 46 EY5 C28 C28 C 0 1 N N N -20.324 -7.460 22.874 0.656 -5.345 -3.127 C28 EY5 47 EY5 C23 C23 C 0 1 N N R -18.791 -6.418 25.310 0.555 -2.047 -1.315 C23 EY5 48 EY5 O8 O8 O 0 1 N N N -19.209 -5.054 25.164 0.383 -1.240 -2.481 O8 EY5 49 EY5 H21 H21 H 0 1 N N N -12.668 -0.814 29.278 3.597 3.482 -2.200 H21 EY5 50 EY5 H2 H2 H 0 1 N N N -16.309 -2.785 30.762 -1.218 2.958 -2.066 H2 EY5 51 EY5 H361 1H36 H 0 0 N N N -12.992 1.537 29.476 4.241 1.212 -2.966 H361 EY5 52 EY5 H362 2H36 H 0 0 N N N -14.796 1.338 29.493 2.662 0.601 -2.418 H362 EY5 53 EY5 H12 H12 H 0 1 N N N -13.503 0.543 27.243 3.774 2.970 0.252 H12 EY5 54 EY5 H371 1H37 H 0 0 N N N -13.807 -0.284 31.569 2.603 1.183 -4.827 H371 EY5 55 EY5 H372 2H37 H 0 0 N N N -12.909 1.267 31.682 1.518 2.236 -3.889 H372 EY5 56 EY5 H373 3H37 H 0 0 N N N -14.705 1.265 31.706 3.097 2.848 -4.438 H373 EY5 57 EY5 H351 1H35 H 0 0 N N N -16.016 -0.324 28.265 5.631 3.507 -1.242 H351 EY5 58 EY5 H352 2H35 H 0 0 N N N -15.683 0.574 26.745 6.149 2.241 -0.104 H352 EY5 59 EY5 H353 3H35 H 0 0 N N N -15.742 -1.221 26.733 5.733 1.814 -1.781 H353 EY5 60 EY5 H11 H11 H 0 1 N N N -13.689 -2.451 27.390 4.380 0.149 -0.762 H11 EY5 61 EY5 HA HA H 0 1 N N N -11.468 -1.546 26.111 2.283 -0.459 0.175 HA EY5 62 EY5 H10 H10 H 0 1 N N N -14.744 -1.619 25.268 5.395 0.108 1.223 H10 EY5 63 EY5 H341 1H34 H 0 0 N N N -12.988 0.446 25.360 3.459 2.170 2.351 H341 EY5 64 EY5 H342 2H34 H 0 0 N N N -12.145 -0.616 24.182 4.846 1.454 3.206 H342 EY5 65 EY5 H343 3H34 H 0 0 N N N -13.831 -0.082 23.865 5.115 2.484 1.779 H343 EY5 66 EY5 H301 1H30 H 0 0 N N N -13.827 -3.794 32.111 0.084 4.941 -1.739 H301 EY5 67 EY5 H302 2H30 H 0 0 N N N -15.240 -2.913 32.786 -1.296 4.968 -0.615 H302 EY5 68 EY5 H303 3H30 H 0 0 N N N -15.355 -4.675 32.452 0.333 4.577 -0.015 H303 EY5 69 EY5 H3 H3 H 0 1 N N N -15.173 -5.437 29.928 -2.184 3.094 0.290 H3 EY5 70 EY5 H4 H4 H 0 1 N N N -15.432 -3.638 28.078 -1.333 2.195 2.072 H4 EY5 71 EY5 H14 H14 H 0 1 N N N -16.496 -7.042 30.411 -3.012 2.336 -2.174 H14 EY5 72 EY5 H151 1H15 H 0 0 N N N -17.349 -7.900 32.385 -4.897 0.786 -2.534 H151 EY5 73 EY5 H152 2H15 H 0 0 N N N -16.704 -6.245 32.816 -3.357 -0.109 -2.549 H152 EY5 74 EY5 H18 H18 H 0 1 N N N -19.736 -5.144 30.491 -3.830 1.327 1.218 H18 EY5 75 EY5 H211 1H21 H 0 0 N N N -21.800 -6.841 30.112 -6.458 2.843 0.883 H211 EY5 76 EY5 H212 2H21 H 0 0 N N N -21.007 -5.988 28.745 -5.955 1.946 2.336 H212 EY5 77 EY5 H213 3H21 H 0 0 N N N -20.577 -7.694 29.111 -5.055 3.395 1.829 H213 EY5 78 EY5 H17 H17 H 0 1 N N N -20.041 -7.837 31.846 -6.333 0.745 -0.431 H17 EY5 79 EY5 H6 H6 H 0 1 N N N -21.166 -6.092 33.340 -6.444 0.105 1.869 H6 EY5 80 EY5 H191 1H19 H 0 0 N N N -19.158 -8.245 34.004 -6.182 -1.233 -1.914 H191 EY5 81 EY5 H192 2H19 H 0 0 N N N -18.273 -6.963 34.897 -4.685 -2.194 -1.980 H192 EY5 82 EY5 H193 3H19 H 0 0 N N N -20.043 -6.814 34.632 -5.693 -2.218 -0.514 H193 EY5 83 EY5 H5 H5 H 0 1 N N N -18.849 -4.929 34.150 -2.893 -1.547 -0.488 H5 EY5 84 EY5 H311 1H31 H 0 0 N N N -18.033 -3.460 29.172 0.569 3.559 1.471 H311 EY5 85 EY5 H312 2H31 H 0 0 N N N -17.363 -2.665 27.707 1.112 2.085 2.307 H312 EY5 86 EY5 H313 3H31 H 0 0 N N N -18.188 -4.255 27.569 1.292 2.225 0.542 H313 EY5 87 EY5 HB HB H 0 1 N N N -16.233 -6.420 28.301 -1.734 -0.013 1.168 HB EY5 88 EY5 H321 1H32 H 0 0 N N N -14.360 -7.264 25.433 -1.390 -1.994 2.413 H321 EY5 89 EY5 H322 2H32 H 0 0 N N N -13.468 -7.656 26.942 -0.886 -1.605 4.075 H322 EY5 90 EY5 H323 3H32 H 0 0 N N N -15.252 -7.860 26.873 -2.164 -0.650 3.285 H323 EY5 91 EY5 HC HC H 0 1 N N N -12.741 -5.591 27.691 0.340 0.499 4.402 HC EY5 92 EY5 H7C1 1H7C H 0 0 N N N -14.741 -5.370 24.923 1.058 -1.920 3.014 H7C1 EY5 93 EY5 H7C2 2H7C H 0 0 N N N -15.049 -3.955 26.111 1.268 -1.329 1.371 H7C2 EY5 94 EY5 H8 H8 H 0 1 N N N -12.584 -4.036 26.514 2.146 0.837 2.856 H8 EY5 95 EY5 H331 1H33 H 0 0 N N N -11.994 -4.868 23.760 2.915 -1.728 4.311 H331 EY5 96 EY5 H332 2H33 H 0 0 N N N -11.249 -5.414 25.301 3.574 -0.109 4.646 H332 EY5 97 EY5 H333 3H33 H 0 0 N N N -12.739 -6.211 24.691 1.854 -0.451 4.953 H333 EY5 98 EY5 H22 H22 H 0 1 N N N -18.528 -6.352 27.510 -1.389 -1.537 -0.536 H22 EY5 99 EY5 H23 H23 H 0 1 N N N -18.174 -6.701 24.444 1.595 -2.001 -0.990 H23 EY5 100 EY5 H26 H26 H 0 1 N N N -19.232 -8.561 27.722 -1.642 -3.767 0.394 H26 EY5 101 EY5 H271 1H27 H 0 0 N N N -17.904 -10.704 26.084 -1.088 -4.097 2.789 H271 EY5 102 EY5 H272 2H27 H 0 0 N N N -17.075 -10.126 27.569 -0.739 -5.565 1.844 H272 EY5 103 EY5 H273 3H27 H 0 0 N N N -18.733 -10.809 27.674 0.590 -4.493 2.346 H273 EY5 104 EY5 H251 1H25 H 0 0 N N N -19.061 -9.172 24.757 1.330 -4.338 -0.015 H251 EY5 105 EY5 H252 2H25 H 0 0 N N N -20.467 -9.389 25.865 -0.021 -5.359 -0.567 H252 EY5 106 EY5 H24 H24 H 0 1 N N N -20.659 -7.073 26.235 -0.841 -3.537 -2.009 H24 EY5 107 EY5 H291 1H29 H 0 0 N N N -22.345 -7.960 25.449 2.513 -4.733 -1.273 H291 EY5 108 EY5 H292 2H29 H 0 0 N N N -22.988 -7.166 23.972 3.132 -4.478 -2.922 H292 EY5 109 EY5 H293 3H29 H 0 0 N N N -22.156 -8.753 23.849 2.802 -3.081 -1.870 H293 EY5 110 EY5 H281 1H28 H 0 0 N N N -21.135 -7.550 22.136 -0.308 -5.247 -3.628 H281 EY5 111 EY5 H282 2H28 H 0 0 N N N -19.620 -6.679 22.551 1.389 -5.745 -3.827 H282 EY5 112 EY5 H283 3H28 H 0 0 N N N -19.794 -8.421 22.955 0.557 -6.020 -2.277 H283 EY5 113 EY5 HD HD H 0 1 N N N -19.301 -4.657 26.022 1.009 -0.506 -2.548 HD EY5 114 # 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 EY5 O1 C1 DOUB N N 1 EY5 C1 O2 SING N N 2 EY5 C1 C2 SING N N 3 EY5 O2 C13 SING N N 4 EY5 C13 C36 SING N N 5 EY5 C13 C12 SING N N 6 EY5 C36 C37 SING N N 7 EY5 C12 C35 SING N N 8 EY5 C12 C11 SING N N 9 EY5 C11 O12 SING N N 10 EY5 C11 C10 SING N N 11 EY5 C10 C34 SING N N 12 EY5 C10 C9 SING N N 13 EY5 C2 C30 SING N N 14 EY5 C2 C3 SING N N 15 EY5 C3 O3 SING N N 16 EY5 C3 C4 SING N N 17 EY5 O3 C14 SING N N 18 EY5 C14 O4 SING N N 19 EY5 C14 C15 SING N N 20 EY5 O4 C18 SING N N 21 EY5 C18 C21 SING N N 22 EY5 C18 C17 SING N N 23 EY5 C17 O6 SING N N 24 EY5 C17 C16 SING N N 25 EY5 C16 C19 SING N N 26 EY5 C16 O5 SING N N 27 EY5 C16 C15 SING N N 28 EY5 C4 C31 SING N N 29 EY5 C4 C5 SING N N 30 EY5 C5 C6 SING N N 31 EY5 C5 O7 SING N N 32 EY5 C6 C32 SING N N 33 EY5 C6 O10 SING N N 34 EY5 C6 C7 SING N N 35 EY5 C7 C8 SING N N 36 EY5 C8 C33 SING N N 37 EY5 C8 C9 SING N N 38 EY5 C9 O11 DOUB N N 39 EY5 O7 C22 SING N N 40 EY5 C22 O9 SING N N 41 EY5 C22 C23 SING N N 42 EY5 O9 C26 SING N N 43 EY5 C26 C27 SING N N 44 EY5 C26 C25 SING N N 45 EY5 C25 C24 SING N N 46 EY5 C24 N1 SING N N 47 EY5 C24 C23 SING N N 48 EY5 N1 C29 SING N N 49 EY5 N1 C28 SING N N 50 EY5 C23 O8 SING N N 51 EY5 C13 H21 SING N N 52 EY5 C2 H2 SING N N 53 EY5 C36 H361 SING N N 54 EY5 C36 H362 SING N N 55 EY5 C12 H12 SING N N 56 EY5 C37 H371 SING N N 57 EY5 C37 H372 SING N N 58 EY5 C37 H373 SING N N 59 EY5 C35 H351 SING N N 60 EY5 C35 H352 SING N N 61 EY5 C35 H353 SING N N 62 EY5 C11 H11 SING N N 63 EY5 O12 HA SING N N 64 EY5 C10 H10 SING N N 65 EY5 C34 H341 SING N N 66 EY5 C34 H342 SING N N 67 EY5 C34 H343 SING N N 68 EY5 C30 H301 SING N N 69 EY5 C30 H302 SING N N 70 EY5 C30 H303 SING N N 71 EY5 C3 H3 SING N N 72 EY5 C4 H4 SING N N 73 EY5 C14 H14 SING N N 74 EY5 C15 H151 SING N N 75 EY5 C15 H152 SING N N 76 EY5 C18 H18 SING N N 77 EY5 C21 H211 SING N N 78 EY5 C21 H212 SING N N 79 EY5 C21 H213 SING N N 80 EY5 C17 H17 SING N N 81 EY5 O6 H6 SING N N 82 EY5 C19 H191 SING N N 83 EY5 C19 H192 SING N N 84 EY5 C19 H193 SING N N 85 EY5 O5 H5 SING N N 86 EY5 C31 H311 SING N N 87 EY5 C31 H312 SING N N 88 EY5 C31 H313 SING N N 89 EY5 C5 HB SING N N 90 EY5 C32 H321 SING N N 91 EY5 C32 H322 SING N N 92 EY5 C32 H323 SING N N 93 EY5 O10 HC SING N N 94 EY5 C7 H7C1 SING N N 95 EY5 C7 H7C2 SING N N 96 EY5 C8 H8 SING N N 97 EY5 C33 H331 SING N N 98 EY5 C33 H332 SING N N 99 EY5 C33 H333 SING N N 100 EY5 C22 H22 SING N N 101 EY5 C23 H23 SING N N 102 EY5 C26 H26 SING N N 103 EY5 C27 H271 SING N N 104 EY5 C27 H272 SING N N 105 EY5 C27 H273 SING N N 106 EY5 C25 H251 SING N N 107 EY5 C25 H252 SING N N 108 EY5 C24 H24 SING N N 109 EY5 C29 H291 SING N N 110 EY5 C29 H292 SING N N 111 EY5 C29 H293 SING N N 112 EY5 C28 H281 SING N N 113 EY5 C28 H282 SING N N 114 EY5 C28 H283 SING N N 115 EY5 O8 HD SING N N 116 # 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 EY5 SMILES ACDLabs 10.04 "O=C3OC(CC)C(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(O)(C2)C)C)C3C)C)C" EY5 SMILES_CANONICAL CACTVS 3.341 "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C" EY5 SMILES CACTVS 3.341 "CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)C(=O)[CH](C)[CH](O)[CH]1C" EY5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C" EY5 SMILES "OpenEye OEToolkits" 1.5.0 "CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)C" EY5 InChI InChI 1.03 ;InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 ; EY5 InChIKey InChI 1.03 CLQUUOKNEOQBSW-KEGKUKQHSA-N # 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 EY5 "SYSTEMATIC NAME" ACDLabs 10.04 ;(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-{[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name) ; EY5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-oxan-2-yl]oxy-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-7,12-dihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EY5 "Create component" 2008-04-15 EBI EY5 "Modify descriptor" 2011-06-04 RCSB EY5 "Modify name" 2013-01-24 EBI EY5 "Other modification" 2018-11-12 EBI #