data_IVM # _chem_comp.id IVM _chem_comp.name ;(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H74 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "22,23-DIHYDROAVERMECTIN B1A; IVERMECTIN" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-15 _chem_comp.pdbx_modified_date 2020-06-17 _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 875.093 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IVM _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 3RHW _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 IVM C1 C1 C 0 1 N N N 37.095 100.732 33.006 -0.651 4.439 3.474 C1 IVM 1 IVM O1 O1 O 0 1 N N N 33.640 102.108 33.021 -3.924 3.701 0.711 O1 IVM 2 IVM C2 C2 C 0 1 N N N 36.300 101.273 34.173 -1.439 4.096 2.209 C2 IVM 3 IVM O2 O2 O 0 1 N N N 36.325 95.342 31.579 1.819 0.401 -1.290 O2 IVM 4 IVM C3 C3 C 0 1 N N S 35.813 102.688 33.885 -2.473 5.190 1.939 C3 IVM 5 IVM O3 O3 O 0 1 N N N 39.837 95.628 33.983 4.440 2.033 1.586 O3 IVM 6 IVM C4 C4 C 0 1 N N N 35.122 103.297 35.099 -3.506 5.205 3.068 C4 IVM 7 IVM O4 O4 O 0 1 N N N 39.740 92.880 33.176 5.888 -0.124 0.389 O4 IVM 8 IVM C5 C5 C 0 1 N N R 34.893 102.696 32.670 -3.175 4.912 0.609 C5 IVM 9 IVM O5 O5 O 0 1 N N N 42.507 93.737 36.418 8.653 -2.644 2.339 O5 IVM 10 IVM C6 C6 C 0 1 N N R 32.825 101.868 31.878 -4.613 3.331 -0.484 C6 IVM 11 IVM O6 O6 O 0 1 N N N 40.861 91.443 37.176 9.708 -2.266 -0.292 O6 IVM 12 IVM C7 C7 C 0 1 N N N 32.518 103.181 31.169 -5.608 4.427 -0.862 C7 IVM 13 IVM O7 O7 O 0 1 N N N 41.184 91.091 33.554 7.980 0.908 0.315 O7 IVM 14 IVM C8 C8 C 0 1 N N N 33.216 104.374 31.816 -4.872 5.761 -1.013 C8 IVM 15 IVM O8 O8 O 0 1 N N N 38.156 94.557 30.363 3.784 1.031 -2.380 O8 IVM 16 IVM C9 C9 C 0 1 N N S 34.683 104.101 32.116 -4.113 6.075 0.275 C9 IVM 17 IVM O9 O9 O 0 1 N N N 28.625 94.657 35.019 -3.999 -6.033 -0.121 O9 IVM 18 IVM C10 C10 C 0 1 N N N 35.535 104.342 30.877 -3.294 7.354 0.086 C10 IVM 19 IVM O10 O10 O 0 1 N N N 26.605 95.781 35.856 -6.296 -4.982 -1.000 O10 IVM 20 IVM C11 C11 C 0 1 N N N 31.529 101.213 32.324 -5.383 2.029 -0.249 C11 IVM 21 IVM O11 O11 O 0 1 N N N 31.079 99.305 35.437 -3.383 -1.341 0.973 O11 IVM 22 IVM C12 C12 C 0 1 N N S 31.769 99.852 32.946 -4.407 0.880 0.018 C12 IVM 23 IVM O12 O12 O 0 1 N N N 30.498 99.267 33.204 -5.153 -0.365 0.098 O12 IVM 24 IVM C13 C13 C 0 1 N N N 32.504 98.998 31.931 -3.407 0.781 -1.130 C13 IVM 25 IVM O13 O13 O 0 1 N N N 30.935 96.895 36.496 -3.769 -3.570 2.245 O13 IVM 26 IVM C14 C14 C 0 1 N N R 33.783 99.669 31.448 -2.702 2.125 -1.320 C14 IVM 27 IVM O14 O14 O 0 1 N N N 33.562 101.012 31.003 -3.677 3.147 -1.544 O14 IVM 28 IVM C15 C15 C 0 1 N N N 34.296 98.840 30.278 -1.788 2.048 -2.544 C15 IVM 29 IVM C16 C16 C 0 1 N N N 34.839 97.535 30.804 -0.467 1.428 -2.181 C16 IVM 30 IVM C17 C17 C 0 1 N N N 34.754 96.409 30.083 -0.090 0.305 -2.741 C17 IVM 31 IVM C18 C18 C 0 1 N N N 34.098 96.430 28.736 -0.996 -0.387 -3.728 C18 IVM 32 IVM C19 C19 C 0 1 N N S 35.293 95.117 30.620 1.246 -0.303 -2.394 C19 IVM 33 IVM C20 C20 C 0 1 N N R 37.567 95.701 30.978 2.640 1.508 -1.668 C20 IVM 34 IVM C21 C21 C 0 1 N N N 38.501 96.240 32.061 3.097 2.257 -0.414 C21 IVM 35 IVM C22 C22 C 0 1 N N S 38.889 95.137 33.042 3.948 1.320 0.449 C22 IVM 36 IVM C23 C23 C 0 1 N N N 39.268 96.636 34.813 3.577 1.978 2.724 C23 IVM 37 IVM C24 C24 C 0 1 N N S 39.470 93.956 32.282 5.127 0.808 -0.384 C24 IVM 38 IVM C25 C25 C 0 1 N N S 41.108 92.465 33.163 6.920 0.477 1.172 C25 IVM 39 IVM C26 C26 C 0 1 N N N 41.941 93.331 34.102 7.461 -0.545 2.175 C26 IVM 40 IVM C27 C27 C 0 1 N N S 41.546 93.114 35.559 8.081 -1.719 1.412 C27 IVM 41 IVM C28 C28 C 0 1 N N N 42.446 95.164 36.400 7.750 -3.660 2.779 C28 IVM 42 IVM C29 C29 C 0 1 N N S 41.463 91.624 35.888 9.173 -1.188 0.478 C29 IVM 43 IVM C30 C30 C 0 1 N N S 40.631 90.880 34.854 8.566 -0.141 -0.460 C30 IVM 44 IVM C31 C31 C 0 1 N N N 40.565 89.387 35.166 9.663 0.439 -1.355 C31 IVM 45 IVM C32 C32 C 0 1 N N S 38.438 93.490 31.263 4.592 0.114 -1.639 C32 IVM 46 IVM C33 C33 C 0 1 N N N 38.948 92.295 30.465 5.765 -0.348 -2.506 C33 IVM 47 IVM C34 C34 C 0 1 N N S 34.153 94.374 31.307 1.042 -1.774 -2.015 C34 IVM 48 IVM C35 C35 C 0 1 N N N 34.684 93.118 31.984 2.290 -2.300 -1.304 C35 IVM 49 IVM C36 C36 C 0 1 N N N 33.524 95.272 32.350 -0.142 -1.869 -1.093 C36 IVM 50 IVM C37 C37 C 0 1 N N N 32.296 95.051 32.818 -0.856 -2.985 -0.973 C37 IVM 51 IVM C38 C38 C 0 1 N N N 31.747 95.954 33.826 -2.013 -2.941 -0.067 C38 IVM 52 IVM C39 C39 C 0 1 N N N 30.591 95.678 34.444 -2.895 -3.924 0.027 C39 IVM 53 IVM C40 C40 C 0 1 N N N 29.765 94.450 34.178 -2.926 -5.262 -0.657 C40 IVM 54 IVM C41 C41 C 0 1 N N R 28.963 95.567 36.082 -4.752 -5.273 0.825 C41 IVM 55 IVM C42 C42 C 0 1 N N R 27.692 96.147 36.700 -6.217 -5.221 0.407 C42 IVM 56 IVM C43 C43 C 0 1 N N N 27.686 97.640 36.799 -6.949 -4.123 1.138 C43 IVM 57 IVM C44 C44 C 0 1 N N N 28.516 98.392 36.071 -6.404 -2.915 1.118 C44 IVM 58 IVM C45 C45 C 0 1 N N R 29.324 97.802 34.950 -5.099 -2.820 0.359 C45 IVM 59 IVM C46 C46 C 0 1 N N N 30.360 98.817 34.579 -4.488 -1.456 0.497 C46 IVM 60 IVM C47 C47 C 0 1 N N S 29.977 96.544 35.497 -4.136 -3.879 0.902 C47 IVM 61 IVM C48 C48 C 0 1 N N N 26.724 98.293 37.746 -8.245 -4.388 1.860 C48 IVM 62 IVM H1 H1 H 0 1 N N N 37.436 99.712 33.235 -0.142 5.394 3.338 H1 IVM 63 IVM H1A H1A H 0 1 N N N 36.461 100.713 32.108 -1.334 4.509 4.320 H1A IVM 64 IVM H1B H1B H 0 1 N N N 37.967 101.378 32.826 0.086 3.659 3.666 H1B IVM 65 IVM H2 H2 H 0 1 N N N 35.432 100.622 34.351 -0.755 4.026 1.363 H2 IVM 66 IVM H2A H2A H 0 1 N N N 36.938 101.286 35.069 -1.947 3.141 2.345 H2A IVM 67 IVM H3 H3 H 0 1 N N N 36.691 103.307 33.649 -1.974 6.158 1.891 H3 IVM 68 IVM H4 H4 H 0 1 N N N 34.784 104.315 34.857 -4.243 5.985 2.876 H4 IVM 69 IVM H4A H4A H 0 1 N N N 34.255 102.679 35.375 -4.005 4.237 3.115 H4A IVM 70 IVM H4B H4B H 0 1 N N N 35.828 103.336 35.942 -3.006 5.403 4.016 H4B IVM 71 IVM H5 H5 H 0 1 N N N 35.367 102.091 31.883 -2.430 4.812 -0.181 H5 IVM 72 IVM HO6 HO6 H 0 1 N N N 40.812 90.515 37.376 10.406 -2.001 -0.907 HO6 IVM 73 IVM H7 H7 H 0 1 N N N 32.850 103.103 30.123 -6.091 4.170 -1.805 H7 IVM 74 IVM H7A H7A H 0 1 N N N 31.432 103.351 31.197 -6.364 4.516 -0.081 H7A IVM 75 IVM H8 H8 H 0 1 N N N 33.150 105.234 31.133 -4.168 5.695 -1.843 H8 IVM 76 IVM H8A H8A H 0 1 N N N 32.702 104.614 32.759 -5.594 6.554 -1.212 H8A IVM 77 IVM H9 H9 H 0 1 N N N 35.005 104.816 32.888 -4.823 6.215 1.091 H9 IVM 78 IVM H10 H10 H 0 1 N N N 35.360 105.362 30.504 -3.962 8.181 -0.152 H10 IVM 79 IVM H10A H10A H 0 0 N N N 36.598 104.223 31.134 -2.753 7.577 1.006 H10A IVM 80 IVM H10B H10B H 0 0 N N N 35.263 103.615 30.098 -2.584 7.213 -0.728 H10B IVM 81 IVM HO10 HO10 H 0 0 N N N 25.796 96.127 36.213 -7.200 -4.936 -1.341 HO10 IVM 82 IVM H11 H11 H 0 1 N N N 31.039 101.862 33.065 -6.043 2.149 0.610 H11 IVM 83 IVM H11A H11A H 0 0 N N N 30.872 101.094 31.450 -5.980 1.798 -1.132 H11A IVM 84 IVM H12 H12 H 0 1 N N N 32.365 99.952 33.865 -3.886 1.051 0.956 H12 IVM 85 IVM H13 H13 H 0 1 N N N 32.761 98.035 32.396 -2.667 0.013 -0.902 H13 IVM 86 IVM H13A H13A H 0 0 N N N 31.845 98.825 31.068 -3.932 0.516 -2.048 H13A IVM 87 IVM HO13 HO13 H 0 0 N N N 31.209 97.796 36.370 -3.342 -2.708 2.347 HO13 IVM 88 IVM H14 H14 H 0 1 N N N 34.528 99.651 32.257 -2.120 2.361 -0.433 H14 IVM 89 IVM H15 H15 H 0 1 N N N 33.472 98.641 29.577 -2.268 1.445 -3.315 H15 IVM 90 IVM H15A H15A H 0 0 N N N 35.095 99.390 29.758 -1.618 3.054 -2.930 H15A IVM 91 IVM H16 H16 H 0 1 N N N 35.304 97.508 31.778 0.178 1.904 -1.455 H16 IVM 92 IVM H18 H18 H 0 1 N N N 34.123 95.421 28.300 -1.143 0.254 -4.597 H18 IVM 93 IVM H18A H18A H 0 0 N N N 33.053 96.757 28.842 -0.541 -1.327 -4.042 H18A IVM 94 IVM H18B H18B H 0 0 N N N 34.636 97.128 28.077 -1.958 -0.588 -3.258 H18B IVM 95 IVM H19 H19 H 0 1 N N N 35.670 94.505 29.787 1.912 -0.235 -3.254 H19 IVM 96 IVM H20 H20 H 0 1 N N N 37.407 96.490 30.228 2.069 2.182 -2.307 H20 IVM 97 IVM H21 H21 H 0 1 N N N 39.411 96.637 31.587 3.689 3.124 -0.703 H21 IVM 98 IVM H21A H21A H 0 0 N N N 37.991 97.046 32.608 2.225 2.583 0.154 H21A IVM 99 IVM H22 H22 H 0 1 N N N 37.982 94.803 33.566 3.341 0.478 0.781 H22 IVM 100 IVM H23 H23 H 0 1 N N N 40.024 96.994 35.527 4.021 2.543 3.544 H23 IVM 101 IVM H23A H23A H 0 0 N N N 38.927 97.475 34.189 2.609 2.410 2.467 H23A IVM 102 IVM H23B H23B H 0 0 N N N 38.413 96.218 35.364 3.442 0.940 3.029 H23B IVM 103 IVM H24 H24 H 0 1 N N N 40.385 94.270 31.759 5.761 1.646 -0.671 H24 IVM 104 IVM H25 H25 H 0 1 N N N 41.513 92.577 32.146 6.516 1.335 1.709 H25 IVM 105 IVM H26 H26 H 0 1 N N N 43.003 93.074 33.977 8.221 -0.075 2.800 H26 IVM 106 IVM H26A H26A H 0 0 N N N 41.787 94.389 33.844 6.646 -0.907 2.801 H26A IVM 107 IVM H27 H27 H 0 1 N N N 40.555 93.563 35.723 7.310 -2.221 0.826 H27 IVM 108 IVM H28 H28 H 0 1 N N N 43.208 95.573 37.079 6.895 -3.197 3.272 H28 IVM 109 IVM H28A H28A H 0 0 N N N 42.634 95.526 35.378 7.406 -4.237 1.921 H28A IVM 110 IVM H28B H28B H 0 0 N N N 41.449 95.492 36.728 8.260 -4.321 3.480 H28B IVM 111 IVM H29 H29 H 0 1 N N N 42.481 91.207 35.888 9.967 -0.732 1.069 H29 IVM 112 IVM H30 H30 H 0 1 N N N 39.607 91.281 34.885 7.800 -0.607 -1.079 H30 IVM 113 IVM H31 H31 H 0 1 N N N 40.138 89.240 36.169 10.402 0.950 -0.739 H31 IVM 114 IVM H31A H31A H 0 0 N N N 39.931 88.884 34.420 10.145 -0.368 -1.907 H31A IVM 115 IVM H31B H31B H 0 0 N N N 41.578 88.961 35.133 9.222 1.146 -2.057 H31B IVM 116 IVM H32 H32 H 0 1 N N N 37.523 93.194 31.797 3.991 -0.748 -1.350 H32 IVM 117 IVM H33 H33 H 0 1 N N N 39.170 91.463 31.150 6.427 0.496 -2.701 H33 IVM 118 IVM H33A H33A H 0 0 N N N 38.179 91.981 29.744 6.316 -1.130 -1.984 H33A IVM 119 IVM H33B H33B H 0 0 N N N 39.863 92.579 29.925 5.386 -0.739 -3.451 H33B IVM 120 IVM H34 H34 H 0 1 N N N 33.397 94.094 30.559 0.857 -2.362 -2.914 H34 IVM 121 IVM H35 H35 H 0 1 N N N 33.855 92.588 32.477 2.468 -1.715 -0.402 H35 IVM 122 IVM H35A H35A H 0 0 N N N 35.142 92.461 31.230 2.142 -3.346 -1.036 H35A IVM 123 IVM H35B H35B H 0 0 N N N 35.439 93.397 32.734 3.150 -2.214 -1.969 H35B IVM 124 IVM H36 H36 H 0 1 N N N 34.085 96.115 32.725 -0.428 -1.003 -0.503 H36 IVM 125 IVM H37 H37 H 0 1 N N N 31.715 94.216 32.457 -0.598 -3.879 -1.499 H37 IVM 126 IVM H38 H38 H 0 1 N N N 32.281 96.858 34.077 -2.145 -2.059 0.563 H38 IVM 127 IVM H40 H40 H 0 1 N N N 30.308 93.536 34.462 -1.983 -5.781 -0.487 H40 IVM 128 IVM H40A H40A H 0 0 N N N 29.472 94.389 33.119 -3.076 -5.122 -1.727 H40A IVM 129 IVM H41 H41 H 0 1 N N N 29.477 94.999 36.871 -4.683 -5.750 1.805 H41 IVM 130 IVM H42 H42 H 0 1 N N N 27.557 95.717 37.703 -6.688 -6.178 0.634 H42 IVM 131 IVM H44 H44 H 0 1 N N N 28.608 99.445 36.293 -6.856 -2.065 1.606 H44 IVM 132 IVM H45 H45 H 0 1 N N N 28.683 97.562 34.089 -5.280 -3.033 -0.699 H45 IVM 133 IVM H48 H48 H 0 1 N N N 26.847 99.385 37.699 -8.035 -4.674 2.891 H48 IVM 134 IVM H48A H48A H 0 0 N N N 25.695 98.027 37.464 -8.857 -3.487 1.851 H48A IVM 135 IVM H48B H48B H 0 0 N N N 26.925 97.945 38.770 -8.781 -5.196 1.361 H48B IVM 136 # # 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 IVM C1 C2 SING N N 1 IVM C1 H1 SING N N 2 IVM C1 H1A SING N N 3 IVM C1 H1B SING N N 4 IVM C6 O1 SING N N 5 IVM C5 O1 SING N N 6 IVM C3 C2 SING N N 7 IVM C2 H2 SING N N 8 IVM C2 H2A SING N N 9 IVM C19 O2 SING N N 10 IVM C20 O2 SING N N 11 IVM C5 C3 SING N N 12 IVM C3 C4 SING N N 13 IVM C3 H3 SING N N 14 IVM C22 O3 SING N N 15 IVM O3 C23 SING N N 16 IVM C4 H4 SING N N 17 IVM C4 H4A SING N N 18 IVM C4 H4B SING N N 19 IVM C24 O4 SING N N 20 IVM C25 O4 SING N N 21 IVM C9 C5 SING N N 22 IVM C5 H5 SING N N 23 IVM C27 O5 SING N N 24 IVM C28 O5 SING N N 25 IVM O14 C6 SING N N 26 IVM C7 C6 SING N N 27 IVM C6 C11 SING N N 28 IVM C29 O6 SING N N 29 IVM O6 HO6 SING N N 30 IVM C7 C8 SING N N 31 IVM C7 H7 SING N N 32 IVM C7 H7A SING N N 33 IVM C25 O7 SING N N 34 IVM O7 C30 SING N N 35 IVM C8 C9 SING N N 36 IVM C8 H8 SING N N 37 IVM C8 H8A SING N N 38 IVM O8 C20 SING N N 39 IVM O8 C32 SING N N 40 IVM C10 C9 SING N N 41 IVM C9 H9 SING N N 42 IVM C40 O9 SING N N 43 IVM O9 C41 SING N N 44 IVM C10 H10 SING N N 45 IVM C10 H10A SING N N 46 IVM C10 H10B SING N N 47 IVM O10 C42 SING N N 48 IVM O10 HO10 SING N N 49 IVM C11 C12 SING N N 50 IVM C11 H11 SING N N 51 IVM C11 H11A SING N N 52 IVM C46 O11 DOUB N N 53 IVM C13 C12 SING N N 54 IVM C12 O12 SING N N 55 IVM C12 H12 SING N N 56 IVM O12 C46 SING N N 57 IVM C14 C13 SING N N 58 IVM C13 H13 SING N N 59 IVM C13 H13A SING N N 60 IVM C47 O13 SING N N 61 IVM O13 HO13 SING N N 62 IVM C15 C14 SING N N 63 IVM O14 C14 SING N N 64 IVM C14 H14 SING N N 65 IVM C15 C16 SING N N 66 IVM C15 H15 SING N N 67 IVM C15 H15A SING N N 68 IVM C17 C16 DOUB N E 69 IVM C16 H16 SING N N 70 IVM C18 C17 SING N N 71 IVM C17 C19 SING N N 72 IVM C18 H18 SING N N 73 IVM C18 H18A SING N N 74 IVM C18 H18B SING N N 75 IVM C19 C34 SING N N 76 IVM C19 H19 SING N N 77 IVM C20 C21 SING N N 78 IVM C20 H20 SING N N 79 IVM C21 C22 SING N N 80 IVM C21 H21 SING N N 81 IVM C21 H21A SING N N 82 IVM C24 C22 SING N N 83 IVM C22 H22 SING N N 84 IVM C23 H23 SING N N 85 IVM C23 H23A SING N N 86 IVM C23 H23B SING N N 87 IVM C32 C24 SING N N 88 IVM C24 H24 SING N N 89 IVM C25 C26 SING N N 90 IVM C25 H25 SING N N 91 IVM C26 C27 SING N N 92 IVM C26 H26 SING N N 93 IVM C26 H26A SING N N 94 IVM C27 C29 SING N N 95 IVM C27 H27 SING N N 96 IVM C28 H28 SING N N 97 IVM C28 H28A SING N N 98 IVM C28 H28B SING N N 99 IVM C30 C29 SING N N 100 IVM C29 H29 SING N N 101 IVM C30 C31 SING N N 102 IVM C30 H30 SING N N 103 IVM C31 H31 SING N N 104 IVM C31 H31A SING N N 105 IVM C31 H31B SING N N 106 IVM C33 C32 SING N N 107 IVM C32 H32 SING N N 108 IVM C33 H33 SING N N 109 IVM C33 H33A SING N N 110 IVM C33 H33B SING N N 111 IVM C34 C35 SING N N 112 IVM C34 C36 SING N N 113 IVM C34 H34 SING N N 114 IVM C35 H35 SING N N 115 IVM C35 H35A SING N N 116 IVM C35 H35B SING N N 117 IVM C36 C37 DOUB N E 118 IVM C36 H36 SING N N 119 IVM C37 C38 SING N N 120 IVM C37 H37 SING N N 121 IVM C38 C39 DOUB N E 122 IVM C38 H38 SING N N 123 IVM C40 C39 SING N N 124 IVM C39 C47 SING N N 125 IVM C40 H40 SING N N 126 IVM C40 H40A SING N N 127 IVM C47 C41 SING N N 128 IVM C41 C42 SING N N 129 IVM C41 H41 SING N N 130 IVM C42 C43 SING N N 131 IVM C42 H42 SING N N 132 IVM C44 C43 DOUB N N 133 IVM C43 C48 SING N N 134 IVM C45 C44 SING N N 135 IVM C44 H44 SING N N 136 IVM C46 C45 SING N N 137 IVM C45 C47 SING N N 138 IVM C45 H45 SING N N 139 IVM C48 H48 SING N N 140 IVM C48 H48A SING N N 141 IVM C48 H48B SING N N 142 # # 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 IVM SMILES ACDLabs 12.01 "O=C5OC2CC(OC1(OC(C(C)CC)C(C)CC1)C2)CC=C(C)C(OC4OC(C)C(OC3OC(C)C(O)C(OC)C3)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC5C67O)C)C" IVM InChI InChI 1.03 "InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" IVM InChIKey InChI 1.03 AZSNMRSAGSSBNP-XPNPUAGNSA-N IVM SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2" IVM SMILES CACTVS 3.370 "CC[CH](C)[CH]1O[C]2(CC[CH]1C)C[CH]3C[CH](CC=C(C)[CH](O[CH]4C[CH](OC)[CH](O[CH]5C[CH](OC)[CH](O)[CH](C)O5)[CH](C)O4)[CH](C)C=CC=C6CO[CH]7[CH](O)C(=C[CH](C(=O)O3)[C]67O)C)O2" IVM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" IVM SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C" # _pdbx_chem_comp_identifier.comp_id IVM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IVM "Create component" 2011-04-15 RCSB IVM "Modify descriptor" 2011-06-04 RCSB IVM "Modify synonyms" 2013-01-18 RCSB IVM "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 IVM "22,23-DIHYDROAVERMECTIN B1A" ? ? 2 IVM IVERMECTIN ? ? ##