data_CV9 # _chem_comp.id CV9 _chem_comp.name "(2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C49 H71 N O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _chem_comp.pdbx_modified_date 2019-06-28 _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 866.088 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CV9 _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 6QRI _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 CV9 C1 C1 C 0 1 N N N 92.935 -13.154 121.710 92.935 -13.154 121.710 C1 CV9 1 CV9 C2 C2 C 0 1 N N N 91.461 -13.124 121.812 91.461 -13.124 121.812 C2 CV9 2 CV9 C3 C3 C 0 1 N N N 90.606 -12.116 121.998 90.606 -12.116 121.998 C3 CV9 3 CV9 C4 C4 C 0 1 N N N 90.892 -10.705 122.240 90.892 -10.705 122.240 C4 CV9 4 CV9 C5 C5 C 0 1 N N N 89.859 -9.887 122.466 89.859 -9.887 122.466 C5 CV9 5 CV9 C6 C6 C 0 1 N N N 90.090 -8.455 122.656 90.090 -8.455 122.656 C6 CV9 6 CV9 C7 C7 C 0 1 N N N 89.211 -7.440 122.768 89.211 -7.440 122.768 C7 CV9 7 CV9 C8 C8 C 0 1 N N N 87.728 -7.430 122.632 87.728 -7.430 122.632 C8 CV9 8 CV9 C9 C9 C 0 1 N N N 86.943 -8.519 122.813 86.943 -8.519 122.813 C9 CV9 9 CV9 C10 C10 C 0 1 N N R 85.439 -8.600 122.604 85.439 -8.600 122.604 C10 CV9 10 CV9 C11 C11 C 0 1 N N S 84.620 -7.687 123.533 84.620 -7.687 123.533 C11 CV9 11 CV9 C12 C12 C 0 1 N N N 85.019 -7.846 124.986 85.019 -7.846 124.986 C12 CV9 12 CV9 C13 C13 C 0 1 N N N 85.746 -6.897 125.583 85.746 -6.897 125.583 C13 CV9 13 CV9 C14 C14 C 0 1 N N N 86.107 -7.063 126.983 86.107 -7.063 126.983 C14 CV9 14 CV9 C15 C15 C 0 1 N N N 86.833 -6.219 127.721 86.833 -6.219 127.721 C15 CV9 15 CV9 C16 C16 C 0 1 Y N N 87.457 -4.910 127.359 87.457 -4.910 127.359 C16 CV9 16 CV9 N1 N1 N 0 1 Y N N 87.472 -4.251 126.178 87.472 -4.251 126.178 N1 CV9 17 CV9 C18 C17 C 0 1 Y N N 88.191 -3.132 126.489 88.191 -3.132 126.489 C18 CV9 18 CV9 O1 O1 O 0 1 Y N N 88.598 -3.097 127.799 88.598 -3.097 127.799 O1 CV9 19 CV9 C17 C18 C 0 1 Y N N 88.130 -4.254 128.371 88.130 -4.254 128.371 C17 CV9 20 CV9 C19 C19 C 0 1 N N R 88.639 -1.921 125.757 88.639 -1.921 125.757 C19 CV9 21 CV9 C20 C20 C 0 1 N N R 90.163 -1.947 125.579 90.163 -1.947 125.579 C20 CV9 22 CV9 C21 C21 C 0 1 N N N 90.627 -2.887 124.476 90.627 -2.887 124.476 C21 CV9 23 CV9 C38 C22 C 0 1 N N N 87.888 -1.768 124.433 87.888 -1.768 124.433 C38 CV9 24 CV9 O31 O2 O 0 1 N N N 90.620 -0.646 125.230 90.620 -0.646 125.230 O31 CV9 25 CV9 C22 C23 C 0 1 N N S 92.017 -3.428 124.752 92.017 -3.428 124.752 C22 CV9 26 CV9 C23 C24 C 0 1 N N N 92.391 -4.258 123.552 92.391 -4.258 123.552 C23 CV9 27 CV9 C24 C25 C 0 1 N N N 92.974 -5.437 123.730 92.974 -5.437 123.730 C24 CV9 28 CV9 C25 C26 C 0 1 N N N 93.306 -6.290 122.601 93.306 -6.290 122.601 C25 CV9 29 CV9 C26 C27 C 0 1 N N N 93.773 -7.512 122.847 93.773 -7.512 122.847 C26 CV9 30 CV9 C27 C28 C 0 1 N N N 94.093 -8.399 121.733 94.093 -8.399 121.733 C27 CV9 31 CV9 C28 C29 C 0 1 N N N 94.611 -9.621 121.840 94.611 -9.621 121.840 C28 CV9 32 CV9 C29 C30 C 0 1 N N S 94.970 -10.335 123.141 94.970 -10.335 123.141 C29 CV9 33 CV9 C30 C31 C 0 1 N N R 94.085 -11.586 123.331 94.085 -11.586 123.331 C30 CV9 34 CV9 C31 C32 C 0 1 N N S 94.600 -12.516 124.473 94.600 -12.516 124.473 C31 CV9 35 CV9 C32 C33 C 0 1 N N S 94.527 -14.032 124.212 94.527 -14.032 124.212 C32 CV9 36 CV9 C33 C34 C 0 1 N N N 94.784 -14.965 125.399 94.784 -14.965 125.399 C33 CV9 37 CV9 C34 C35 C 0 1 N N S 94.430 -16.424 125.098 94.430 -16.424 125.098 C34 CV9 38 CV9 C35 C36 C 0 1 N N N 92.932 -16.731 125.113 92.932 -16.731 125.113 C35 CV9 39 CV9 O47 O3 O 0 1 N N N 93.901 -12.109 121.993 93.901 -12.109 121.993 O47 CV9 40 CV9 C40 C37 C 0 1 N N N 93.847 -12.105 125.741 93.847 -12.105 125.741 C40 CV9 41 CV9 O49 O4 O 0 1 N N N 95.496 -14.336 123.200 95.496 -14.336 123.200 O49 CV9 42 CV9 O50 O5 O 0 1 N N N 95.012 -17.224 126.125 95.012 -17.224 126.125 O50 CV9 43 CV9 O51 O6 O 0 1 N N N 92.944 -2.374 124.960 92.944 -2.374 124.960 O51 CV9 44 CV9 C36 C38 C 0 1 N N N 87.164 -6.106 122.190 87.164 -6.106 122.190 C36 CV9 45 CV9 C37 C39 C 0 1 N N N 85.035 -10.075 122.731 85.035 -10.075 122.731 C37 CV9 46 CV9 O54 O7 O 0 1 N N N 83.218 -7.949 123.359 83.218 -7.949 123.359 O54 CV9 47 CV9 C55 C40 C 0 1 N N R 82.307 -7.032 123.981 82.307 -7.032 123.981 C55 CV9 48 CV9 C56 C41 C 0 1 N N R 81.270 -6.591 122.928 81.270 -6.591 122.928 C56 CV9 49 CV9 C57 C42 C 0 1 N N S 79.876 -6.343 123.507 79.876 -6.343 123.507 C57 CV9 50 CV9 C58 C43 C 0 1 N N R 79.542 -7.491 124.457 79.542 -7.491 124.457 C58 CV9 51 CV9 C59 C44 C 0 1 N N R 80.502 -7.392 125.638 80.502 -7.392 125.638 C59 CV9 52 CV9 O7 O8 O 0 1 N N N 81.799 -7.726 125.139 81.799 -7.726 125.139 O7 CV9 53 CV9 C39 C45 C 0 1 N N N 96.474 -10.608 123.059 96.474 -10.608 123.059 C39 CV9 54 CV9 O62 O9 O 0 1 N N N 93.428 -14.201 121.329 93.428 -14.201 121.329 O62 CV9 55 CV9 O63 O10 O 0 1 N N N 81.728 -5.391 122.292 81.728 -5.391 122.292 O63 CV9 56 CV9 C64 C46 C 0 1 N N N 82.633 -5.558 121.190 82.633 -5.558 121.190 C64 CV9 57 CV9 O65 O11 O 0 1 N N N 78.906 -6.238 122.457 78.906 -6.238 122.457 O65 CV9 58 CV9 C66 C47 C 0 1 N N N 77.944 -5.193 122.637 77.944 -5.193 122.637 C66 CV9 59 CV9 O67 O12 O 0 1 N N N 78.179 -7.473 124.895 78.179 -7.473 124.895 O67 CV9 60 CV9 C68 C48 C 0 1 N N N 80.131 -8.318 126.798 80.131 -8.318 126.798 C68 CV9 61 CV9 C69 C49 C 0 1 N N N 90.978 0.146 126.365 90.978 0.146 126.365 C69 CV9 62 CV9 H1 H1 H 0 1 N N N 90.991 -14.092 121.719 90.991 -14.092 121.719 H1 CV9 63 CV9 H2 H2 H 0 1 N N N 89.559 -12.380 121.965 89.559 -12.380 121.965 H2 CV9 64 CV9 H3 H3 H 0 1 N N N 91.906 -10.334 122.237 91.906 -10.334 122.237 H3 CV9 65 CV9 H4 H4 H 0 1 N N N 88.855 -10.283 122.508 88.855 -10.283 122.508 H4 CV9 66 CV9 H5 H5 H 0 1 N N N 91.129 -8.166 122.716 91.129 -8.166 122.716 H5 CV9 67 CV9 H6 H6 H 0 1 N N N 89.652 -6.480 122.992 89.652 -6.480 122.992 H6 CV9 68 CV9 H7 H7 H 0 1 N N N 87.436 -9.423 123.139 87.436 -9.423 123.139 H7 CV9 69 CV9 H8 H8 H 0 1 N N N 85.230 -8.289 121.570 85.230 -8.289 121.570 H8 CV9 70 CV9 H9 H9 H 0 1 N N N 84.825 -6.647 123.240 84.825 -6.647 123.240 H9 CV9 71 CV9 H10 H10 H 0 1 N N N 84.717 -8.724 125.538 84.717 -8.724 125.538 H10 CV9 72 CV9 H11 H11 H 0 1 N N N 86.061 -6.021 125.035 86.061 -6.021 125.035 H11 CV9 73 CV9 H12 H12 H 0 1 N N N 85.753 -7.957 127.474 85.753 -7.957 127.474 H12 CV9 74 CV9 H13 H13 H 0 1 N N N 86.995 -6.532 128.742 86.995 -6.532 128.742 H13 CV9 75 CV9 H14 H14 H 0 1 N N N 88.260 -4.581 129.392 88.260 -4.581 129.392 H14 CV9 76 CV9 H15 H15 H 0 1 N N N 88.397 -1.044 126.375 88.397 -1.044 126.375 H15 CV9 77 CV9 H16 H16 H 0 1 N N N 90.620 -2.265 126.528 90.620 -2.265 126.528 H16 CV9 78 CV9 H17 H17 H 0 1 N N N 90.640 -2.339 123.522 90.640 -2.339 123.522 H17 CV9 79 CV9 H18 H18 H 0 1 N N N 89.923 -3.730 124.406 89.923 -3.730 124.406 H18 CV9 80 CV9 H19 H19 H 0 1 N N N 86.805 -1.756 124.624 86.805 -1.756 124.624 H19 CV9 81 CV9 H20 H20 H 0 1 N N N 88.185 -0.826 123.950 88.185 -0.826 123.950 H20 CV9 82 CV9 H21 H21 H 0 1 N N N 88.134 -2.612 123.772 88.134 -2.612 123.772 H21 CV9 83 CV9 H22 H22 H 0 1 N N N 91.976 -4.078 125.638 91.976 -4.078 125.638 H22 CV9 84 CV9 H23 H23 H 0 1 N N N 92.186 -3.897 122.555 92.187 -3.897 122.555 H23 CV9 85 CV9 H24 H24 H 0 1 N N N 93.206 -5.768 124.731 93.206 -5.768 124.731 H24 CV9 86 CV9 H25 H25 H 0 1 N N N 93.177 -5.941 121.587 93.177 -5.941 121.587 H25 CV9 87 CV9 H26 H26 H 0 1 N N N 93.914 -7.845 123.865 93.914 -7.845 123.865 H26 CV9 88 CV9 H27 H27 H 0 1 N N N 93.893 -8.033 120.737 93.893 -8.033 120.737 H27 CV9 89 CV9 H28 H28 H 0 1 N N N 94.794 -10.157 120.921 94.794 -10.157 120.921 H28 CV9 90 CV9 H29 H29 H 0 1 N N N 94.785 -9.649 123.980 94.785 -9.649 123.980 H29 CV9 91 CV9 H30 H30 H 0 1 N N N 93.106 -11.214 123.668 93.106 -11.214 123.668 H30 CV9 92 CV9 H31 H31 H 0 1 N N N 95.660 -12.268 124.631 95.660 -12.267 124.631 H31 CV9 93 CV9 H32 H32 H 0 1 N N N 93.522 -14.255 123.823 93.522 -14.255 123.823 H32 CV9 94 CV9 H33 H33 H 0 1 N N N 95.850 -14.910 125.664 95.850 -14.910 125.664 H33 CV9 95 CV9 H34 H34 H 0 1 N N N 94.176 -14.625 126.251 94.176 -14.625 126.251 H34 CV9 96 CV9 H35 H35 H 0 1 N N N 94.843 -16.698 124.116 94.843 -16.698 124.116 H35 CV9 97 CV9 H36 H36 H 0 1 N N N 92.773 -17.796 124.888 92.773 -17.796 124.888 H36 CV9 98 CV9 H37 H37 H 0 1 N N N 92.521 -16.501 126.107 92.521 -16.501 126.107 H37 CV9 99 CV9 H38 H38 H 0 1 N N N 92.424 -16.116 124.355 92.424 -16.116 124.355 H38 CV9 100 CV9 H39 H39 H 0 1 N N N 94.174 -12.733 126.582 94.174 -12.733 126.582 H39 CV9 101 CV9 H40 H40 H 0 1 N N N 94.059 -11.050 125.967 94.059 -11.050 125.967 H40 CV9 102 CV9 H41 H41 H 0 1 N N N 92.766 -12.236 125.584 92.766 -12.236 125.584 H41 CV9 103 CV9 H42 H42 H 0 1 N N N 95.069 -14.367 122.352 95.070 -14.367 122.352 H42 CV9 104 CV9 H43 H43 H 0 1 N N N 95.949 -17.068 126.156 95.949 -17.068 126.156 H43 CV9 105 CV9 H44 H44 H 0 1 N N N 92.684 -1.869 125.721 92.684 -1.868 125.721 H44 CV9 106 CV9 H45 H45 H 0 1 N N N 86.069 -6.180 122.114 86.069 -6.180 122.114 H45 CV9 107 CV9 H46 H46 H 0 1 N N N 87.429 -5.331 122.925 87.428 -5.331 122.925 H46 CV9 108 CV9 H47 H47 H 0 1 N N N 87.582 -5.839 121.208 87.582 -5.839 121.209 H47 CV9 109 CV9 H48 H48 H 0 1 N N N 83.949 -10.172 122.585 83.949 -10.172 122.585 H48 CV9 110 CV9 H49 H49 H 0 1 N N N 85.562 -10.666 121.968 85.562 -10.666 121.968 H49 CV9 111 CV9 H50 H50 H 0 1 N N N 85.305 -10.444 123.732 85.305 -10.444 123.731 H50 CV9 112 CV9 H51 H51 H 0 1 N N N 82.858 -6.138 124.308 82.858 -6.138 124.308 H51 CV9 113 CV9 H52 H52 H 0 1 N N N 81.189 -7.392 122.178 81.189 -7.391 122.178 H52 CV9 114 CV9 H53 H53 H 0 1 N N N 79.900 -5.408 124.085 79.900 -5.408 124.085 H53 CV9 115 CV9 H54 H54 H 0 1 N N N 79.743 -8.437 123.932 79.743 -8.437 123.932 H54 CV9 116 CV9 H55 H55 H 0 1 N N N 80.499 -6.355 126.005 80.499 -6.355 126.005 H55 CV9 117 CV9 H56 H56 H 0 1 N N N 96.804 -11.125 123.972 96.804 -11.125 123.972 H56 CV9 118 CV9 H57 H57 H 0 1 N N N 96.685 -11.240 122.183 96.685 -11.240 122.184 H57 CV9 119 CV9 H58 H58 H 0 1 N N N 97.015 -9.655 122.962 97.015 -9.655 122.962 H58 CV9 120 CV9 H59 H59 H 0 1 N N N 82.910 -4.572 120.790 82.910 -4.572 120.790 H59 CV9 121 CV9 H60 H60 H 0 1 N N N 83.537 -6.081 121.534 83.537 -6.081 121.535 H60 CV9 122 CV9 H61 H61 H 0 1 N N N 82.145 -6.150 120.402 82.145 -6.150 120.401 H61 CV9 123 CV9 H62 H62 H 0 1 N N N 77.244 -5.188 121.788 77.244 -5.188 121.788 H62 CV9 124 CV9 H63 H63 H 0 1 N N N 77.387 -5.364 123.570 77.387 -5.364 123.570 H63 CV9 125 CV9 H64 H64 H 0 1 N N N 78.461 -4.224 122.691 78.462 -4.224 122.691 H64 CV9 126 CV9 H65 H65 H 0 1 N N N 78.025 -8.205 125.481 78.025 -8.205 125.481 H65 CV9 127 CV9 H66 H66 H 0 1 N N N 80.861 -8.197 127.612 80.861 -8.197 127.612 H66 CV9 128 CV9 H67 H67 H 0 1 N N N 79.126 -8.061 127.165 79.126 -8.061 127.165 H67 CV9 129 CV9 H68 H68 H 0 1 N N N 80.139 -9.362 126.451 80.139 -9.362 126.451 H68 CV9 130 CV9 H69 H69 H 0 1 N N N 91.321 1.135 126.029 91.321 1.135 126.029 H69 CV9 131 CV9 H70 H70 H 0 1 N N N 90.102 0.265 127.020 90.102 0.265 127.020 H70 CV9 132 CV9 H71 H71 H 0 1 N N N 91.786 -0.353 126.920 91.786 -0.353 126.920 H71 CV9 133 # # 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 CV9 C64 O63 SING N N 1 CV9 O62 C1 DOUB N N 2 CV9 C1 C2 SING N N 3 CV9 C1 O47 SING N N 4 CV9 C27 C28 DOUB N Z 5 CV9 C27 C26 SING N N 6 CV9 C2 C3 DOUB N Z 7 CV9 C28 C29 SING N N 8 CV9 O47 C30 SING N N 9 CV9 C3 C4 SING N N 10 CV9 C36 C8 SING N N 11 CV9 C4 C5 DOUB N E 12 CV9 O63 C56 SING N N 13 CV9 O65 C66 SING N N 14 CV9 O65 C57 SING N N 15 CV9 C5 C6 SING N N 16 CV9 C25 C26 DOUB N E 17 CV9 C25 C24 SING N N 18 CV9 C10 C37 SING N N 19 CV9 C10 C9 SING N N 20 CV9 C10 C11 SING N N 21 CV9 C8 C7 SING N N 22 CV9 C8 C9 DOUB N E 23 CV9 C6 C7 DOUB N Z 24 CV9 C56 C57 SING N N 25 CV9 C56 C55 SING N N 26 CV9 C39 C29 SING N N 27 CV9 C29 C30 SING N N 28 CV9 O49 C32 SING N N 29 CV9 C30 C31 SING N N 30 CV9 O54 C11 SING N N 31 CV9 O54 C55 SING N N 32 CV9 C57 C58 SING N N 33 CV9 C11 C12 SING N N 34 CV9 C23 C24 DOUB N E 35 CV9 C23 C22 SING N N 36 CV9 C55 O7 SING N N 37 CV9 C32 C31 SING N N 38 CV9 C32 C33 SING N N 39 CV9 C38 C19 SING N N 40 CV9 C58 O67 SING N N 41 CV9 C58 C59 SING N N 42 CV9 C31 C40 SING N N 43 CV9 C21 C22 SING N N 44 CV9 C21 C20 SING N N 45 CV9 C22 O51 SING N N 46 CV9 C12 C13 DOUB N E 47 CV9 C34 C35 SING N N 48 CV9 C34 C33 SING N N 49 CV9 C34 O50 SING N N 50 CV9 O7 C59 SING N N 51 CV9 O31 C20 SING N N 52 CV9 O31 C69 SING N N 53 CV9 C20 C19 SING N N 54 CV9 C13 C14 SING N N 55 CV9 C59 C68 SING N N 56 CV9 C19 C18 SING N N 57 CV9 N1 C18 DOUB Y N 58 CV9 N1 C16 SING Y N 59 CV9 C18 O1 SING Y N 60 CV9 C14 C15 DOUB N Z 61 CV9 C16 C15 SING N N 62 CV9 C16 C17 DOUB Y N 63 CV9 O1 C17 SING Y N 64 CV9 C2 H1 SING N N 65 CV9 C3 H2 SING N N 66 CV9 C4 H3 SING N N 67 CV9 C5 H4 SING N N 68 CV9 C6 H5 SING N N 69 CV9 C7 H6 SING N N 70 CV9 C9 H7 SING N N 71 CV9 C10 H8 SING N N 72 CV9 C11 H9 SING N N 73 CV9 C12 H10 SING N N 74 CV9 C13 H11 SING N N 75 CV9 C14 H12 SING N N 76 CV9 C15 H13 SING N N 77 CV9 C17 H14 SING N N 78 CV9 C19 H15 SING N N 79 CV9 C20 H16 SING N N 80 CV9 C21 H17 SING N N 81 CV9 C21 H18 SING N N 82 CV9 C38 H19 SING N N 83 CV9 C38 H20 SING N N 84 CV9 C38 H21 SING N N 85 CV9 C22 H22 SING N N 86 CV9 C23 H23 SING N N 87 CV9 C24 H24 SING N N 88 CV9 C25 H25 SING N N 89 CV9 C26 H26 SING N N 90 CV9 C27 H27 SING N N 91 CV9 C28 H28 SING N N 92 CV9 C29 H29 SING N N 93 CV9 C30 H30 SING N N 94 CV9 C31 H31 SING N N 95 CV9 C32 H32 SING N N 96 CV9 C33 H33 SING N N 97 CV9 C33 H34 SING N N 98 CV9 C34 H35 SING N N 99 CV9 C35 H36 SING N N 100 CV9 C35 H37 SING N N 101 CV9 C35 H38 SING N N 102 CV9 C40 H39 SING N N 103 CV9 C40 H40 SING N N 104 CV9 C40 H41 SING N N 105 CV9 O49 H42 SING N N 106 CV9 O50 H43 SING N N 107 CV9 O51 H44 SING N N 108 CV9 C36 H45 SING N N 109 CV9 C36 H46 SING N N 110 CV9 C36 H47 SING N N 111 CV9 C37 H48 SING N N 112 CV9 C37 H49 SING N N 113 CV9 C37 H50 SING N N 114 CV9 C55 H51 SING N N 115 CV9 C56 H52 SING N N 116 CV9 C57 H53 SING N N 117 CV9 C58 H54 SING N N 118 CV9 C59 H55 SING N N 119 CV9 C39 H56 SING N N 120 CV9 C39 H57 SING N N 121 CV9 C39 H58 SING N N 122 CV9 C64 H59 SING N N 123 CV9 C64 H60 SING N N 124 CV9 C64 H61 SING N N 125 CV9 C66 H62 SING N N 126 CV9 C66 H63 SING N N 127 CV9 C66 H64 SING N N 128 CV9 O67 H65 SING N N 129 CV9 C68 H66 SING N N 130 CV9 C68 H67 SING N N 131 CV9 C68 H68 SING N N 132 CV9 C69 H69 SING N N 133 CV9 C69 H70 SING N N 134 CV9 C69 H71 SING N N 135 # # 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 CV9 InChI InChI 1.03 "InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19-,24-17+,25-20+,26-18-,31-27+/t32-,33+,34-,35-,36+,37+,39+,40-,41-,42+,44+,45+,46-,47+,49-/m0/s1" CV9 InChIKey InChI 1.03 OVMUGRSUGHRYEC-QKLXNKFISA-N CV9 SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1C[C@H](O)\C=C\C=C\C=C/[C@H](C)[C@@H](OC(=O)\C=C/C=C/C=C\C(=C\[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2OC)\C=C\C=C/c3coc(n3)[C@@H]1C)C)[C@@H](C)[C@@H](O)C[C@H](C)O" CV9 SMILES CACTVS 3.385 "CO[CH]1C[CH](O)C=CC=CC=C[CH](C)[CH](OC(=O)C=CC=CC=CC(=C[CH](C)[CH](O[CH]2O[CH](C)[CH](O)[CH](OC)[CH]2OC)C=CC=Cc3coc(n3)[CH]1C)C)[CH](C)[CH](O)C[CH](C)O" CV9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1/C=C\C=C\C=C\[C@H](C[C@H]([C@H](c2nc(co2)/C=C\C=C\[C@@H]([C@@H](/C=C(/C=C\C=C\C=C/C(=O)O[C@H]1[C@@H](C)[C@H](C[C@H](C)O)O)\C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)OC)OC)C)OC)O" CV9 SMILES "OpenEye OEToolkits" 2.0.7 "CC1C=CC=CC=CC(CC(C(c2nc(co2)C=CC=CC(C(C=C(C=CC=CC=CC(=O)OC1C(C)C(CC(C)O)O)C)C)OC3C(C(C(C(O3)C)O)OC)OC)C)OC)O" # _pdbx_chem_comp_identifier.comp_id CV9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CV9 "Create component" 2019-02-19 RCSB CV9 "Initial release" 2019-07-03 RCSB ##