data_JQV # _chem_comp.id JQV _chem_comp.name "Mycalolide B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C52 H76 N4 O17 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "MycB; Myc; Myb" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-17 _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 1061.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQV _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 6MGO _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 JQV N2 N1 N 0 1 Y N N -7.066 3.388 10.234 -7.066 3.388 10.234 N2 JQV 1 JQV C7 C1 C 0 1 N N N -7.564 -0.504 14.301 -7.564 -0.504 14.301 C7 JQV 2 JQV C6 C2 C 0 1 N N N -7.782 -0.398 15.797 -7.782 -0.398 15.797 C6 JQV 3 JQV C13 C3 C 0 1 Y N N -6.107 2.568 9.812 -6.107 2.568 9.812 C13 JQV 4 JQV C8 C4 C 0 1 N N R -6.445 -1.357 13.820 -6.445 -1.357 13.820 C8 JQV 5 JQV C14 C5 C 0 1 Y N N -5.267 3.116 8.862 -5.267 3.116 8.862 C14 JQV 6 JQV C12 C6 C 0 1 Y N N -5.920 1.196 10.345 -5.920 1.196 10.345 C12 JQV 7 JQV C11 C7 C 0 1 Y N N -5.045 -0.750 10.654 -5.045 -0.750 10.654 C11 JQV 8 JQV C10 C8 C 0 1 Y N N -6.175 -0.565 11.448 -6.175 -0.565 11.448 C10 JQV 9 JQV O5 O1 O 0 1 N N N -8.271 0.076 13.510 -8.271 0.076 13.510 O5 JQV 10 JQV C15 C9 C 0 1 Y N N -6.842 4.463 9.465 -6.842 4.463 9.465 C15 JQV 11 JQV C16 C10 C 0 1 Y N N -7.636 5.706 9.624 -7.636 5.706 9.624 C16 JQV 12 JQV C17 C11 C 0 1 Y N N -7.425 6.854 8.897 -7.425 6.854 8.897 C17 JQV 13 JQV C18 C12 C 0 1 Y N N -8.942 7.067 10.460 -8.942 7.067 10.460 C18 JQV 14 JQV C19 C13 C 0 1 N N N -9.980 7.688 11.343 -9.980 7.688 11.343 C19 JQV 15 JQV C20 C14 C 0 1 N N N -10.603 7.004 12.334 -10.603 7.004 12.334 C20 JQV 16 JQV C21 C15 C 0 1 N N N -11.631 7.652 13.246 -11.631 7.652 13.246 C21 JQV 17 JQV C22 C16 C 0 1 N N S -11.132 7.594 14.703 -11.132 7.594 14.703 C22 JQV 18 JQV C23 C17 C 0 1 N N R -9.976 8.619 14.883 -9.976 8.619 14.883 C23 JQV 19 JQV C24 C18 C 0 1 N N S -8.890 8.183 15.857 -8.890 8.183 15.857 C24 JQV 20 JQV C25 C19 C 0 1 N N N -8.023 9.244 16.509 -8.023 9.244 16.509 C25 JQV 21 JQV C1 C20 C 0 1 N N N -8.647 5.762 16.677 -8.647 5.762 16.677 C1 JQV 22 JQV C2 C21 C 0 1 N N N -7.891 4.561 16.220 -7.891 4.561 16.220 C2 JQV 23 JQV C26 C22 C 0 1 N N S -7.137 8.936 17.687 -7.137 8.936 17.687 C26 JQV 24 JQV C27 C23 C 0 1 N N S -5.741 9.536 17.702 -5.741 9.536 17.702 C27 JQV 25 JQV C28 C24 C 0 1 N N N -6.049 10.993 18.011 -6.049 10.993 18.011 C28 JQV 26 JQV C29 C25 C 0 1 N N N -4.885 11.759 18.593 -4.885 11.759 18.593 C29 JQV 27 JQV C3 C26 C 0 1 N N R -8.676 3.317 16.553 -8.676 3.317 16.553 C3 JQV 28 JQV C30 C27 C 0 1 N N R -5.220 13.248 18.734 -5.220 13.248 18.734 C30 JQV 29 JQV C31 C28 C 0 1 N N S -4.064 13.934 19.452 -4.064 13.934 19.452 C31 JQV 30 JQV C32 C29 C 0 1 N N R -3.799 15.336 18.910 -3.799 15.336 18.910 C32 JQV 31 JQV C33 C30 C 0 1 N N R -2.930 16.310 19.658 -2.930 16.310 19.658 C33 JQV 32 JQV C34 C31 C 0 1 N N N -1.595 15.652 19.361 -1.595 15.652 19.361 C34 JQV 33 JQV C35 C32 C 0 1 N N N -0.706 15.354 20.303 -0.706 15.354 20.303 C35 JQV 34 JQV C36 C33 C 0 1 N N N -5.145 -0.639 14.153 -5.145 -0.639 14.153 C36 JQV 35 JQV C37 C34 C 0 1 N N N -10.432 10.057 15.096 -10.432 10.057 15.096 C37 JQV 36 JQV C38 C35 C 0 1 N N N -4.860 9.416 16.437 -4.860 9.416 16.437 C38 JQV 37 JQV C39 C36 C 0 1 N N N -4.126 13.781 20.983 -4.126 13.781 20.983 C39 JQV 38 JQV C4 C37 C 0 1 N N N -7.866 2.124 16.068 -7.866 2.124 16.068 C4 JQV 39 JQV C40 C38 C 0 1 N N N -2.999 17.739 19.136 -2.999 17.739 19.136 C40 JQV 40 JQV C41 C39 C 0 1 N N N 1.154 14.483 21.102 1.154 14.483 21.102 C41 JQV 41 JQV C42 C40 C 0 1 N N N 0.800 14.377 18.734 0.800 14.377 18.734 C42 JQV 42 JQV C44 C41 C 0 1 N N N -6.412 -3.526 10.855 -6.412 -3.526 10.855 C44 JQV 43 JQV C45 C42 C 0 1 N N N -13.067 6.722 15.841 -13.067 6.722 15.841 C45 JQV 44 JQV C46 C43 C 0 1 N N N -6.961 7.767 19.851 -6.961 7.767 19.851 C46 JQV 45 JQV C47 C44 C 0 1 N N N -5.195 16.292 16.953 -5.195 16.292 16.953 C47 JQV 46 JQV C48 C45 C 0 1 N N N -6.133 17.085 17.769 -6.133 17.085 17.769 C48 JQV 47 JQV C49 C46 C 0 1 N N N -7.478 14.076 18.644 -7.478 14.076 18.644 C49 JQV 48 JQV C5 C47 C 0 1 N N S -8.591 0.808 16.249 -8.591 0.808 16.249 C5 JQV 49 JQV C50 C48 C 0 1 N N R -8.605 14.817 19.332 -8.605 14.817 19.332 C50 JQV 50 JQV C51 C49 C 0 1 N N N -9.721 13.819 19.539 -9.721 13.819 19.539 C51 JQV 51 JQV C52 C50 C 0 1 N N N -9.175 15.851 21.462 -9.175 15.851 21.462 C52 JQV 52 JQV C53 C51 C 0 1 N N N -10.362 11.992 18.190 -10.362 11.992 18.190 C53 JQV 53 JQV C9 C52 C 0 1 N N S -6.603 -1.681 12.321 -6.603 -1.681 12.321 C9 JQV 54 JQV N1 N2 N 0 1 Y N N -6.711 0.651 11.269 -6.711 0.651 11.269 N1 JQV 55 JQV N3 N3 N 0 1 Y N N -8.531 5.815 10.617 -8.531 5.815 10.617 N3 JQV 56 JQV N4 N4 N 0 1 N N N 0.410 14.760 20.085 0.410 14.760 20.085 N4 JQV 57 JQV O1 O2 O 0 1 N N N -9.271 5.827 17.711 -9.271 5.827 17.711 O1 JQV 58 JQV O10 O3 O 0 1 N N N -12.176 7.826 15.670 -12.176 7.826 15.670 O10 JQV 59 JQV O11 O4 O 0 1 N N N -7.735 8.257 18.765 -7.735 8.257 18.765 O11 JQV 60 JQV O12 O5 O 0 1 N N N -6.443 13.442 19.445 -6.443 13.442 19.445 O12 JQV 61 JQV O13 O6 O 0 1 N N N -4.070 15.611 17.548 -4.070 15.611 17.548 O13 JQV 62 JQV O14 O7 O 0 1 N N N 2.229 13.892 21.050 2.229 13.892 21.050 O14 JQV 63 JQV O15 O8 O 0 1 N N N -5.290 16.200 15.725 -5.290 16.200 15.725 O15 JQV 64 JQV O16 O9 O 0 1 N N N -7.429 13.982 17.421 -7.429 13.982 17.421 O16 JQV 65 JQV O17 O10 O 0 1 N N N -8.160 15.364 20.569 -8.160 15.364 20.569 O17 JQV 66 JQV O18 O11 O 0 1 N N N -10.114 13.387 18.248 -10.114 13.387 18.248 O18 JQV 67 JQV O2 O12 O 0 1 N N N -8.540 6.826 15.747 -8.540 6.826 15.747 O2 JQV 68 JQV O3 O13 O 0 1 N N N -9.937 3.449 15.914 -9.937 3.449 15.914 O3 JQV 69 JQV O6 O14 O 0 1 N N N -5.851 -2.831 11.986 -5.851 -2.831 11.986 O6 JQV 70 JQV O7 O15 O 0 1 Y N N -4.890 0.409 9.959 -4.890 0.409 9.959 O7 JQV 71 JQV O8 O16 O 0 1 Y N N -5.753 4.387 8.644 -5.753 4.387 8.644 O8 JQV 72 JQV O9 O17 O 0 1 Y N N -8.316 7.751 9.448 -8.316 7.751 9.448 O9 JQV 73 JQV S1 S1 S 0 1 N N N -8.843 0.610 18.007 -8.843 0.610 18.007 S1 JQV 74 JQV H62 H1 H 0 1 N N N -8.308 -1.305 16.129 -8.308 -1.305 16.129 H62 JQV 75 JQV H61 H2 H 0 1 N N N -6.796 -0.348 16.282 -6.796 -0.348 16.282 H61 JQV 76 JQV H8 H3 H 0 1 N N N -6.464 -2.306 14.375 -6.464 -2.306 14.375 H8 JQV 77 JQV H14 H4 H 0 1 N N N -4.414 2.649 8.392 -4.414 2.649 8.392 H14 JQV 78 JQV H11 H5 H 0 1 N N N -4.422 -1.630 10.601 -4.422 -1.630 10.601 H11 JQV 79 JQV H17 H6 H 0 1 N N N -6.728 7.015 8.088 -6.728 7.015 8.088 H17 JQV 80 JQV H19 H7 H 0 1 N N N -10.243 8.723 11.184 -10.243 8.723 11.184 H19 JQV 81 JQV H20 H8 H 0 1 N N N -10.360 5.962 12.480 -10.360 5.962 12.480 H20 JQV 82 JQV H212 H9 H 0 0 N N N -11.775 8.701 12.949 -11.775 8.701 12.949 H212 JQV 83 JQV H211 H10 H 0 0 N N N -12.586 7.113 13.164 -12.586 7.113 13.164 H211 JQV 84 JQV H220 H11 H 0 0 N N N -10.711 6.591 14.870 -10.711 6.591 14.870 H220 JQV 85 JQV H23 H12 H 0 1 N N N -9.476 8.633 13.904 -9.476 8.633 13.903 H23 JQV 86 JQV H24 H13 H 0 1 N N N -9.565 8.057 16.716 -9.565 8.057 16.716 H24 JQV 87 JQV H252 H14 H 0 0 N N N -7.362 9.630 15.719 -7.362 9.630 15.719 H252 JQV 88 JQV H251 H15 H 0 0 N N N -8.706 10.041 16.837 -8.706 10.041 16.837 H251 JQV 89 JQV H22 H16 H 0 1 N N N -6.916 4.526 16.728 -6.916 4.526 16.728 H22 JQV 90 JQV H21 H17 H 0 1 N N N -7.736 4.617 15.132 -7.736 4.617 15.132 H21 JQV 91 JQV H26 H18 H 0 1 N N N -6.779 8.000 17.232 -6.780 8.000 17.232 H26 JQV 92 JQV H27 H19 H 0 1 N N N -5.185 9.109 18.550 -5.186 9.109 18.550 H27 JQV 93 JQV H282 H20 H 0 0 N N N -6.355 11.487 17.077 -6.355 11.487 17.077 H282 JQV 94 JQV H281 H21 H 0 0 N N N -6.879 11.025 18.732 -6.879 11.025 18.732 H281 JQV 95 JQV H292 H22 H 0 0 N N N -4.645 11.349 19.585 -4.645 11.349 19.585 H292 JQV 96 JQV H291 H23 H 0 0 N N N -4.014 11.648 17.930 -4.014 11.648 17.930 H291 JQV 97 JQV H3 H24 H 0 1 N N N -8.801 3.248 17.644 -8.801 3.248 17.644 H3 JQV 98 JQV H30 H25 H 0 1 N N N -5.306 13.679 17.726 -5.306 13.679 17.726 H30 JQV 99 JQV H31 H26 H 0 1 N N N -3.176 13.355 19.158 -3.176 13.355 19.157 H31 JQV 100 JQV H32 H27 H 0 1 N N N -4.745 15.755 19.282 -4.745 15.755 19.282 H32 JQV 101 JQV H33 H28 H 0 1 N N N -3.146 16.281 20.736 -3.146 16.281 20.736 H33 JQV 102 JQV H34 H29 H 0 1 N N N -1.356 15.415 18.335 -1.356 15.415 18.335 H34 JQV 103 JQV H35 H30 H 0 1 N N N -0.939 15.631 21.321 -0.939 15.631 21.321 H35 JQV 104 JQV H362 H31 H 0 0 N N N -5.101 -0.441 15.234 -5.101 -0.441 15.234 H362 JQV 105 JQV H363 H32 H 0 0 N N N -4.293 -1.270 13.861 -4.293 -1.270 13.861 H363 JQV 106 JQV H361 H33 H 0 0 N N N -5.101 0.313 13.604 -5.101 0.313 13.604 H361 JQV 107 JQV H373 H34 H 0 0 N N N -9.553 10.708 15.213 -9.553 10.708 15.213 H373 JQV 108 JQV H371 H35 H 0 0 N N N -11.020 10.388 14.227 -11.020 10.388 14.227 H371 JQV 109 JQV H372 H36 H 0 0 N N N -11.053 10.114 16.002 -11.053 10.114 16.002 H372 JQV 110 JQV H383 H37 H 0 0 N N N -3.889 9.900 16.618 -3.889 9.900 16.618 H383 JQV 111 JQV H381 H38 H 0 0 N N N -4.701 8.354 16.200 -4.701 8.354 16.200 H381 JQV 112 JQV H382 H39 H 0 0 N N N -5.363 9.909 15.592 -5.363 9.909 15.592 H382 JQV 113 JQV H393 H40 H 0 0 N N N -3.268 14.296 21.439 -3.267 14.296 21.439 H393 JQV 114 JQV H391 H41 H 0 0 N N N -5.060 14.224 21.358 -5.060 14.224 21.358 H391 JQV 115 JQV H392 H42 H 0 0 N N N -4.095 12.713 21.246 -4.095 12.713 21.246 H392 JQV 116 JQV H42 H43 H 0 1 N N N -6.923 2.086 16.634 -6.923 2.086 16.634 H42 JQV 117 JQV H41 H44 H 0 1 N N N -7.647 2.260 14.999 -7.647 2.260 14.999 H41 JQV 118 JQV H403 H45 H 0 0 N N N -2.337 18.381 19.736 -2.338 18.381 19.736 H403 JQV 119 JQV H401 H46 H 0 0 N N N -2.677 17.761 18.085 -2.677 17.761 18.084 H401 JQV 120 JQV H402 H47 H 0 0 N N N -4.033 18.107 19.210 -4.033 18.107 19.210 H402 JQV 121 JQV H1 H48 H 0 1 N N N 0.804 14.795 22.075 0.804 14.795 22.075 H1 JQV 122 JQV H423 H49 H 0 0 N N N 1.783 13.884 18.761 1.783 13.884 18.761 H423 JQV 123 JQV H421 H50 H 0 0 N N N 0.053 13.683 18.320 0.054 13.683 18.320 H421 JQV 124 JQV H422 H51 H 0 0 N N N 0.858 15.275 18.101 0.858 15.275 18.101 H422 JQV 125 JQV H441 H52 H 0 0 N N N -5.800 -4.411 10.627 -5.800 -4.411 10.627 H441 JQV 126 JQV H442 H53 H 0 0 N N N -7.439 -3.841 11.091 -7.439 -3.841 11.091 H442 JQV 127 JQV H443 H54 H 0 0 N N N -6.426 -2.856 9.983 -6.426 -2.856 9.983 H443 JQV 128 JQV H451 H55 H 0 0 N N N -13.830 6.978 16.591 -13.830 6.978 16.591 H451 JQV 129 JQV H452 H56 H 0 0 N N N -13.557 6.495 14.883 -13.557 6.495 14.883 H452 JQV 130 JQV H453 H57 H 0 0 N N N -12.500 5.843 16.181 -12.500 5.843 16.181 H453 JQV 131 JQV H461 H58 H 0 0 N N N -7.621 7.272 20.579 -7.621 7.273 20.579 H461 JQV 132 JQV H462 H59 H 0 0 N N N -6.221 7.044 19.477 -6.221 7.044 19.477 H462 JQV 133 JQV H463 H60 H 0 0 N N N -6.441 8.605 20.338 -6.441 8.605 20.338 H463 JQV 134 JQV H481 H61 H 0 0 N N N -6.886 17.550 17.115 -6.886 17.550 17.115 H481 JQV 135 JQV H482 H62 H 0 0 N N N -6.633 16.427 18.495 -6.633 16.427 18.495 H482 JQV 136 JQV H483 H63 H 0 0 N N N -5.579 17.870 18.306 -5.579 17.869 18.306 H483 JQV 137 JQV H5 H64 H 0 1 N N N -9.579 0.827 15.766 -9.579 0.827 15.766 H5 JQV 138 JQV H50 H65 H 0 1 N N N -8.961 15.619 18.669 -8.961 15.619 18.669 H50 JQV 139 JQV H512 H66 H 0 0 N N N -10.567 14.296 20.055 -10.567 14.296 20.055 H512 JQV 140 JQV H511 H67 H 0 0 N N N -9.363 12.965 20.133 -9.363 12.965 20.133 H511 JQV 141 JQV H521 H68 H 0 0 N N N -8.703 16.245 22.374 -8.703 16.245 22.374 H521 JQV 142 JQV H522 H69 H 0 0 N N N -9.744 16.653 20.968 -9.744 16.653 20.968 H522 JQV 143 JQV H523 H70 H 0 0 N N N -9.856 15.028 21.727 -9.856 15.028 21.727 H523 JQV 144 JQV H531 H71 H 0 0 N N N -10.662 11.715 17.169 -10.662 11.715 17.169 H531 JQV 145 JQV H532 H72 H 0 0 N N N -9.448 11.445 18.465 -9.448 11.446 18.465 H532 JQV 146 JQV H533 H73 H 0 0 N N N -11.168 11.734 18.892 -11.168 11.734 18.892 H533 JQV 147 JQV H9 H74 H 0 1 N N N -7.669 -1.878 12.134 -7.669 -1.878 12.134 H9 JQV 148 JQV HO3 H75 H 0 1 N N N -10.390 4.209 16.260 -10.390 4.209 16.260 HO3 JQV 149 JQV HS1 H76 H 0 1 N N N -9.533 1.671 18.302 -9.533 1.671 18.302 HS1 JQV 150 # # 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 JQV O8 C14 SING Y N 1 JQV O8 C15 SING Y N 2 JQV C14 C13 DOUB Y N 3 JQV C17 O9 SING Y N 4 JQV C17 C16 DOUB Y N 5 JQV O9 C18 SING Y N 6 JQV C15 C16 SING N N 7 JQV C15 N2 DOUB Y N 8 JQV C16 N3 SING Y N 9 JQV C13 N2 SING Y N 10 JQV C13 C12 SING N N 11 JQV O7 C12 SING Y N 12 JQV O7 C11 SING Y N 13 JQV C12 N1 DOUB Y N 14 JQV C18 N3 DOUB Y N 15 JQV C18 C19 SING N N 16 JQV C11 C10 DOUB Y N 17 JQV C44 O6 SING N N 18 JQV N1 C10 SING Y N 19 JQV C19 C20 DOUB N E 20 JQV C10 C9 SING N N 21 JQV O6 C9 SING N N 22 JQV C9 C8 SING N N 23 JQV C20 C21 SING N N 24 JQV C21 C22 SING N N 25 JQV O5 C7 DOUB N N 26 JQV C8 C36 SING N N 27 JQV C8 C7 SING N N 28 JQV C7 C6 SING N N 29 JQV C22 C23 SING N N 30 JQV C22 O10 SING N N 31 JQV C23 C37 SING N N 32 JQV C23 C24 SING N N 33 JQV O10 C45 SING N N 34 JQV O15 C47 DOUB N N 35 JQV O2 C24 SING N N 36 JQV O2 C1 SING N N 37 JQV C6 C5 SING N N 38 JQV C24 C25 SING N N 39 JQV O3 C3 SING N N 40 JQV C4 C5 SING N N 41 JQV C4 C3 SING N N 42 JQV C2 C3 SING N N 43 JQV C2 C1 SING N N 44 JQV C5 S1 SING N N 45 JQV C38 C27 SING N N 46 JQV C25 C26 SING N N 47 JQV C1 O1 DOUB N N 48 JQV C47 O13 SING N N 49 JQV C47 C48 SING N N 50 JQV O16 C49 DOUB N N 51 JQV O13 C32 SING N N 52 JQV C26 C27 SING N N 53 JQV C26 O11 SING N N 54 JQV C27 C28 SING N N 55 JQV C28 C29 SING N N 56 JQV C53 O18 SING N N 57 JQV O18 C51 SING N N 58 JQV C29 C30 SING N N 59 JQV C49 C50 SING N N 60 JQV C49 O12 SING N N 61 JQV C30 O12 SING N N 62 JQV C30 C31 SING N N 63 JQV C42 N4 SING N N 64 JQV O11 C46 SING N N 65 JQV C32 C31 SING N N 66 JQV C32 C33 SING N N 67 JQV C40 C33 SING N N 68 JQV C50 C51 SING N N 69 JQV C50 O17 SING N N 70 JQV C34 C33 SING N N 71 JQV C34 C35 DOUB N E 72 JQV C31 C39 SING N N 73 JQV N4 C35 SING N N 74 JQV N4 C41 SING N N 75 JQV O17 C52 SING N N 76 JQV O14 C41 DOUB N N 77 JQV C6 H62 SING N N 78 JQV C6 H61 SING N N 79 JQV C8 H8 SING N N 80 JQV C14 H14 SING N N 81 JQV C11 H11 SING N N 82 JQV C17 H17 SING N N 83 JQV C19 H19 SING N N 84 JQV C20 H20 SING N N 85 JQV C21 H212 SING N N 86 JQV C21 H211 SING N N 87 JQV C22 H220 SING N N 88 JQV C23 H23 SING N N 89 JQV C24 H24 SING N N 90 JQV C25 H252 SING N N 91 JQV C25 H251 SING N N 92 JQV C2 H22 SING N N 93 JQV C2 H21 SING N N 94 JQV C26 H26 SING N N 95 JQV C27 H27 SING N N 96 JQV C28 H282 SING N N 97 JQV C28 H281 SING N N 98 JQV C29 H292 SING N N 99 JQV C29 H291 SING N N 100 JQV C3 H3 SING N N 101 JQV C30 H30 SING N N 102 JQV C31 H31 SING N N 103 JQV C32 H32 SING N N 104 JQV C33 H33 SING N N 105 JQV C34 H34 SING N N 106 JQV C35 H35 SING N N 107 JQV C36 H362 SING N N 108 JQV C36 H363 SING N N 109 JQV C36 H361 SING N N 110 JQV C37 H373 SING N N 111 JQV C37 H371 SING N N 112 JQV C37 H372 SING N N 113 JQV C38 H383 SING N N 114 JQV C38 H381 SING N N 115 JQV C38 H382 SING N N 116 JQV C39 H393 SING N N 117 JQV C39 H391 SING N N 118 JQV C39 H392 SING N N 119 JQV C4 H42 SING N N 120 JQV C4 H41 SING N N 121 JQV C40 H403 SING N N 122 JQV C40 H401 SING N N 123 JQV C40 H402 SING N N 124 JQV C41 H1 SING N N 125 JQV C42 H423 SING N N 126 JQV C42 H421 SING N N 127 JQV C42 H422 SING N N 128 JQV C44 H441 SING N N 129 JQV C44 H442 SING N N 130 JQV C44 H443 SING N N 131 JQV C45 H451 SING N N 132 JQV C45 H452 SING N N 133 JQV C45 H453 SING N N 134 JQV C46 H461 SING N N 135 JQV C46 H462 SING N N 136 JQV C46 H463 SING N N 137 JQV C48 H481 SING N N 138 JQV C48 H482 SING N N 139 JQV C48 H483 SING N N 140 JQV C5 H5 SING N N 141 JQV C50 H50 SING N N 142 JQV C51 H512 SING N N 143 JQV C51 H511 SING N N 144 JQV C52 H521 SING N N 145 JQV C52 H522 SING N N 146 JQV C52 H523 SING N N 147 JQV C53 H531 SING N N 148 JQV C53 H532 SING N N 149 JQV C53 H533 SING N N 150 JQV C9 H9 SING N N 151 JQV O3 HO3 SING N N 152 JQV S1 HS1 SING N N 153 # # 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 JQV SMILES ACDLabs 12.01 "n2c3c1nc(co1)C(C(C(CC(CC(CC(=O)OC(C(C(CC=Cc4nc(c2oc3)co4)OC)C)CC(C(CCC(OC(C(COC)OC)=O)C(C)C(C(C=[C@H]N(C=O)C)C)OC(C)=O)C)OC)O)S)=O)C)OC" JQV InChI InChI 1.03 "InChI=1S/C52H76N4O17S/c1-29(16-17-42(73-52(62)45(66-11)27-63-8)33(5)48(71-34(6)58)30(2)18-19-56(7)28-57)43(65-10)23-44-32(4)41(64-9)14-13-15-46-53-38(25-68-46)50-55-39(26-70-50)51-54-37(24-69-51)49(67-12)31(3)40(60)22-36(74)20-35(59)21-47(61)72-44/h13,15,18-19,24-26,28-33,35-36,41-45,48-49,59,74H,14,16-17,20-23,27H2,1-12H3/b15-13+,19-18+/t29-,30+,31-,32+,33-,35-,36-,41-,42+,43-,44-,45+,48+,49-/m0/s1" JQV InChIKey InChI 1.03 ISNVVRLBNLYOMT-LPKPTKPUSA-N JQV SMILES_CANONICAL CACTVS 3.385 "COC[C@@H](OC)C(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](S)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O" JQV SMILES CACTVS 3.385 "COC[CH](OC)C(=O)O[CH](CC[CH](C)[CH](C[CH]1OC(=O)C[CH](O)C[CH](S)CC(=O)[CH](C)[CH](OC)c2coc(n2)c3coc(n3)c4coc(C=CC[CH](OC)[CH]1C)n4)OC)[CH](C)[CH](OC(C)=O)[CH](C)C=CN(C)C=O" JQV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@H](C/C=C/c2nc(co2)-c3nc(co3)-c4nc(co4)[C@H]([C@H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1CC([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC(=O)C)OC(=O)[C@@H](COC)OC)OC)O)S)C)OC)OC" JQV SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C(C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)O)S)C)OC)OC" # _pdbx_chem_comp_identifier.comp_id JQV _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 "(1E,3R,4R,5S,6R,9S,10S)-4-(acetyloxy)-1-[formyl(methyl)amino]-11-[(10S,11R,14S,16R,20S,21R,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-14-sulfanyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-6-yl (2R)-2,3-dimethoxypropanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JQV "Create component" 2018-09-17 RCSB JQV "Initial release" 2018-11-21 RCSB JQV "Modify name" 2018-11-28 RCSB JQV "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 JQV MycB ? ? 2 JQV Myc ? ? 3 JQV Myb ? ? ##