data_MIV # _chem_comp.id MIV _chem_comp.name "MYCINAMICIN IV" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H61 N O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-05 _chem_comp.pdbx_modified_date 2012-01-20 _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 695.880 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MIV _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 2Y46 _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 MIV O5 O5 O 0 1 N N N 24.590 14.368 90.526 -0.519 -2.029 1.851 O5 MIV 1 MIV C24 C24 C 0 1 N N N 24.431 15.014 91.560 -0.410 -2.339 0.682 C24 MIV 2 MIV C23 C23 C 0 1 N N N 25.473 15.294 92.590 0.919 -2.451 0.072 C23 MIV 3 MIV C22 C22 C 0 1 N N N 26.749 15.053 92.360 2.003 -2.052 0.731 C22 MIV 4 MIV C20 C20 C 0 1 N N S 27.705 15.409 93.452 3.355 -2.188 0.082 C20 MIV 5 MIV C21 C21 C 0 1 N N N 28.328 16.757 93.022 4.171 -3.226 0.866 C21 MIV 6 MIV C11 C11 C 0 1 N N S 28.740 14.285 93.679 4.100 -0.863 0.096 C11 MIV 7 MIV O2 O2 O 0 1 N N N 29.553 14.652 94.823 5.418 -1.061 -0.450 O2 MIV 8 MIV C12 C12 C 0 1 N N S 30.846 15.107 94.464 6.432 -0.275 0.180 C12 MIV 9 MIV O4 O4 O 0 1 N N N 31.647 13.947 94.158 6.203 1.108 -0.096 O4 MIV 10 MIV C18 C18 C 0 1 N N R 33.062 14.221 93.973 7.150 1.989 0.512 C18 MIV 11 MIV C19 C19 C 0 1 N N N 33.736 12.860 93.816 6.791 3.437 0.172 C19 MIV 12 MIV C17 C17 C 0 1 N N N 33.694 15.074 95.082 8.551 1.673 -0.018 C17 MIV 13 MIV C14 C14 C 0 1 N N S 32.867 16.336 95.355 8.879 0.205 0.271 C14 MIV 14 MIV N N N 0 1 N N N 33.313 17.075 96.562 10.191 -0.128 -0.300 N MIV 15 MIV C16 C16 C 0 1 N N N 33.312 16.296 97.797 10.241 0.203 -1.731 C16 MIV 16 MIV C15 C15 C 0 1 N N N 34.438 18.029 96.397 11.271 0.546 0.434 C15 MIV 17 MIV C13 C13 C 0 1 N N R 31.403 15.922 95.634 7.804 -0.682 -0.363 C13 MIV 18 MIV O3 O3 O 0 1 N N N 30.549 17.035 96.016 8.060 -2.050 -0.038 O3 MIV 19 MIV C9 C9 C 0 1 N N S 28.181 12.853 93.888 3.399 0.224 -0.720 C9 MIV 20 MIV C10 C10 C 0 1 N N N 29.235 11.745 93.652 2.914 -0.355 -2.052 C10 MIV 21 MIV C8 C8 C 0 1 N N N 27.543 12.740 95.283 2.223 0.801 0.064 C8 MIV 22 MIV C6 C6 C 0 1 N N R 27.010 11.372 95.664 2.085 2.307 -0.097 C6 MIV 23 MIV C7 C7 C 0 1 N N N 26.501 11.384 97.113 2.315 2.757 -1.539 C7 MIV 24 MIV C5 C5 C 0 1 N N N 25.902 10.988 94.717 0.698 2.755 0.312 C5 MIV 25 MIV O1 O1 O 0 1 N N N 25.882 9.852 94.212 0.532 3.890 0.707 O1 MIV 26 MIV C4 C4 C 0 1 N N N 24.858 11.991 94.385 -0.383 1.864 0.231 C4 MIV 27 MIV C3 C3 C 0 1 N N N 23.821 11.689 93.576 -1.660 2.244 0.497 C3 MIV 28 MIV C2 C2 C 0 1 N N N 22.855 12.745 93.298 -2.717 1.228 0.485 C2 MIV 29 MIV C1 C1 C 0 1 N N N 22.274 12.812 92.100 -2.382 -0.064 0.467 C1 MIV 30 MIV O6 O6 O 0 1 N N N 23.127 15.534 91.832 -1.513 -2.570 -0.059 O6 MIV 31 MIV C25 C25 C 0 1 N N R 22.044 15.038 91.022 -2.790 -2.516 0.628 C25 MIV 32 MIV C26 C26 C 0 1 N N N 21.078 16.176 90.755 -3.721 -3.588 0.060 C26 MIV 33 MIV C27 C27 C 0 1 N N N 21.762 17.492 90.459 -3.153 -4.974 0.370 C27 MIV 34 MIV C28 C28 C 0 1 N N R 21.305 13.949 91.819 -3.436 -1.138 0.450 C28 MIV 35 MIV C29 C29 C 0 1 N N N 19.965 13.547 91.168 -4.426 -0.905 1.595 C29 MIV 36 MIV O7 O7 O 0 1 N N N 20.156 13.052 89.844 -5.150 0.304 1.360 O7 MIV 37 MIV C30 C30 C 0 1 N N R 19.922 11.648 89.732 -6.310 0.137 0.541 C30 MIV 38 MIV O11 O11 O 0 1 N N N 21.149 11.005 89.396 -5.911 -0.225 -0.782 O11 MIV 39 MIV C36 C36 C 0 1 N N R 21.097 9.590 89.173 -7.000 -0.443 -1.681 C36 MIV 40 MIV C37 C37 C 0 1 N N N 22.505 9.058 88.849 -6.457 -0.850 -3.052 C37 MIV 41 MIV C35 C35 C 0 1 N N R 20.029 9.261 88.101 -7.814 0.847 -1.816 C35 MIV 42 MIV O10 O10 O 0 1 N N N 19.876 7.866 87.953 -8.937 0.616 -2.669 O10 MIV 43 MIV C33 C33 C 0 1 N N R 18.657 9.921 88.360 -8.304 1.281 -0.431 C33 MIV 44 MIV O9 O9 O 0 1 N N N 17.710 9.206 89.264 -9.178 0.283 0.101 O9 MIV 45 MIV C34 C34 C 0 1 N N N 18.131 8.574 90.509 -10.554 0.479 -0.232 C34 MIV 46 MIV C31 C31 C 0 1 N N R 18.930 11.433 88.598 -7.096 1.450 0.495 C31 MIV 47 MIV O8 O8 O 0 1 N N N 17.772 12.220 88.883 -7.545 1.784 1.810 O8 MIV 48 MIV C32 C32 C 0 1 N N N 16.946 12.468 87.729 -6.682 2.684 2.508 C32 MIV 49 MIV H23 H23 H 0 1 N N N 25.176 15.703 93.545 1.024 -2.871 -0.922 H23 MIV 50 MIV H22 H22 H 0 1 N N N 27.086 14.620 91.430 1.916 -1.635 1.723 H22 MIV 51 MIV H20 H20 H 0 1 N N N 27.213 15.516 94.430 3.233 -2.567 -0.933 H20 MIV 52 MIV H211 H211 H 0 0 N N N 28.476 17.392 93.908 3.611 -4.160 0.924 H211 MIV 53 MIV H212 H212 H 0 0 N N N 29.298 16.574 92.536 5.119 -3.403 0.357 H212 MIV 54 MIV H213 H213 H 0 0 N N N 27.653 17.264 92.316 4.363 -2.854 1.872 H213 MIV 55 MIV H11 H11 H 0 1 N N N 29.308 14.215 92.740 4.211 -0.518 1.129 H11 MIV 56 MIV H9 H9 H 0 1 N N N 27.408 12.688 93.123 4.128 1.014 -0.921 H9 MIV 57 MIV H12 H12 H 0 1 N N N 30.839 15.759 93.578 6.403 -0.441 1.257 H12 MIV 58 MIV H13 H13 H 0 1 N N N 31.409 15.271 96.521 7.819 -0.555 -1.446 H13 MIV 59 MIV H18 H18 H 0 1 N N N 33.206 14.848 93.080 7.131 1.853 1.593 H18 MIV 60 MIV H191 H191 H 0 0 N N N 33.898 12.652 92.748 5.793 3.661 0.549 H191 MIV 61 MIV H192 H192 H 0 0 N N N 34.704 12.868 94.339 7.514 4.108 0.636 H192 MIV 62 MIV H193 H193 H 0 0 N N N 33.092 12.080 94.248 6.810 3.572 -0.909 H193 MIV 63 MIV H171 H171 H 0 0 N N N 33.746 14.477 96.004 8.582 1.847 -1.094 H171 MIV 64 MIV H172 H172 H 0 0 N N N 34.699 15.380 94.755 9.281 2.314 0.477 H172 MIV 65 MIV H14 H14 H 0 1 N N N 32.983 16.979 94.470 8.899 0.042 1.349 H14 MIV 66 MIV H161 H161 H 0 0 N N N 33.312 15.223 97.554 10.062 1.270 -1.864 H161 MIV 67 MIV H162 H162 H 0 0 N N N 34.210 16.539 98.384 11.223 -0.054 -2.128 H162 MIV 68 MIV H163 H163 H 0 0 N N N 32.413 16.539 98.383 9.475 -0.363 -2.261 H163 MIV 69 MIV H151 H151 H 0 0 N N N 34.566 18.265 95.330 11.307 0.168 1.455 H151 MIV 70 MIV H152 H152 H 0 0 N N N 34.220 18.953 96.953 12.223 0.350 -0.060 H152 MIV 71 MIV H153 H153 H 0 0 N N N 35.362 17.576 96.785 11.085 1.620 0.450 H153 MIV 72 MIV H3 H3 H 0 1 N N N 30.363 16.987 96.946 7.414 -2.669 -0.404 H3 MIV 73 MIV H101 H101 H 0 0 N N N 29.485 11.698 92.582 2.215 -1.169 -1.862 H101 MIV 74 MIV H102 H102 H 0 0 N N N 30.142 11.973 94.231 2.416 0.426 -2.627 H102 MIV 75 MIV H103 H103 H 0 0 N N N 28.827 10.776 93.976 3.767 -0.733 -2.615 H103 MIV 76 MIV H81C H81C H 0 0 N N N 28.316 13.007 96.019 1.312 0.293 -0.258 H81C MIV 77 MIV H82C H82C H 0 0 N N N 26.669 13.408 95.268 2.370 0.576 1.132 H82C MIV 78 MIV H6 H6 H 0 1 N N N 27.819 10.631 95.592 2.811 2.807 0.550 H6 MIV 79 MIV H71C H71C H 0 0 N N N 27.358 11.387 97.803 1.584 2.278 -2.190 H71C MIV 80 MIV H72C H72C H 0 0 N N N 25.893 12.285 97.280 2.206 3.839 -1.604 H72C MIV 81 MIV H73C H73C H 0 0 N N N 25.888 10.489 97.293 3.320 2.473 -1.852 H73C MIV 82 MIV H4 H4 H 0 1 N N N 24.931 12.985 94.801 -0.214 0.840 -0.081 H4 MIV 83 MIV HA HA H 0 1 N N N 23.711 10.702 93.151 -1.899 3.273 0.702 HA MIV 84 MIV H2 H2 H 0 1 N N N 22.611 13.470 94.060 -3.750 1.535 0.480 H2 MIV 85 MIV H1 H1 H 0 1 N N N 22.488 12.072 91.343 -1.338 -0.343 0.475 H1 MIV 86 MIV H28 H28 H 0 1 N N N 20.982 14.338 92.796 -3.968 -1.110 -0.499 H28 MIV 87 MIV H25 H25 H 0 1 N N N 22.427 14.632 90.074 -2.635 -2.705 1.691 H25 MIV 88 MIV H261 H261 H 0 0 N N N 20.463 15.906 89.884 -4.708 -3.490 0.514 H261 MIV 89 MIV H262 H262 H 0 0 N N N 20.481 16.317 91.668 -3.804 -3.462 -1.019 H262 MIV 90 MIV H271 H271 H 0 0 N N N 21.928 18.039 91.399 -3.817 -5.738 -0.035 H271 MIV 91 MIV H272 H272 H 0 0 N N N 22.729 17.301 89.970 -2.167 -5.072 -0.083 H272 MIV 92 MIV H273 H273 H 0 0 N N N 21.126 18.093 89.792 -3.071 -5.100 1.450 H273 MIV 93 MIV H291 H291 H 0 0 N N N 19.497 12.760 91.777 -5.122 -1.741 1.649 H291 MIV 94 MIV H292 H292 H 0 0 N N N 19.324 14.439 91.115 -3.881 -0.824 2.536 H292 MIV 95 MIV H30 H30 H 0 1 N N N 19.532 11.239 90.676 -6.939 -0.649 0.959 H30 MIV 96 MIV H31 H31 H 0 1 N N N 19.337 11.774 87.635 -6.454 2.245 0.116 H31 MIV 97 MIV H36 H36 H 0 1 N N N 20.778 9.066 90.086 -7.639 -1.236 -1.293 H36 MIV 98 MIV H371 H371 H 0 0 N N N 22.608 8.931 87.761 -5.877 -1.768 -2.955 H371 MIV 99 MIV H372 H372 H 0 0 N N N 23.259 9.774 89.208 -7.288 -1.016 -3.737 H372 MIV 100 MIV H373 H373 H 0 0 N N N 22.654 8.088 89.347 -5.819 -0.056 -3.440 H373 MIV 101 MIV H35 H35 H 0 1 N N N 20.410 9.694 87.164 -7.187 1.630 -2.244 H35 MIV 102 MIV H10 H10 H 0 1 N N N 19.842 7.647 87.029 -8.701 0.333 -3.563 H10 MIV 103 MIV H33 H33 H 0 1 N N N 18.014 9.822 87.473 -8.838 2.227 -0.513 H33 MIV 104 MIV H341 H341 H 0 0 N N N 18.237 7.490 90.353 -11.151 -0.319 0.208 H341 MIV 105 MIV H342 H342 H 0 0 N N N 19.097 8.995 90.825 -10.888 1.441 0.157 H342 MIV 106 MIV H343 H343 H 0 0 N N N 17.377 8.760 91.288 -10.671 0.465 -1.316 H343 MIV 107 MIV H321 H321 H 0 0 N N N 15.892 12.531 88.038 -5.673 2.272 2.534 H321 MIV 108 MIV H322 H322 H 0 0 N N N 17.248 13.416 87.259 -6.669 3.646 1.997 H322 MIV 109 MIV H323 H323 H 0 0 N N N 17.067 11.646 87.008 -7.046 2.818 3.527 H323 MIV 110 # 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 MIV O5 C24 DOUB N N 1 MIV C24 C23 SING N N 2 MIV C24 O6 SING N N 3 MIV C23 C22 DOUB N E 4 MIV C22 C20 SING N N 5 MIV C20 C21 SING N N 6 MIV C20 C11 SING N N 7 MIV C11 O2 SING N N 8 MIV C11 C9 SING N N 9 MIV O2 C12 SING N N 10 MIV C12 O4 SING N N 11 MIV C12 C13 SING N N 12 MIV O4 C18 SING N N 13 MIV C18 C19 SING N N 14 MIV C18 C17 SING N N 15 MIV C17 C14 SING N N 16 MIV C14 N SING N N 17 MIV C14 C13 SING N N 18 MIV N C16 SING N N 19 MIV N C15 SING N N 20 MIV C13 O3 SING N N 21 MIV C9 C10 SING N N 22 MIV C9 C8 SING N N 23 MIV C8 C6 SING N N 24 MIV C6 C7 SING N N 25 MIV C6 C5 SING N N 26 MIV C5 O1 DOUB N N 27 MIV C5 C4 SING N N 28 MIV C4 C3 DOUB N N 29 MIV C3 C2 SING N N 30 MIV C2 C1 DOUB N N 31 MIV C1 C28 SING N N 32 MIV O6 C25 SING N N 33 MIV C25 C26 SING N N 34 MIV C25 C28 SING N N 35 MIV C26 C27 SING N N 36 MIV C28 C29 SING N N 37 MIV C29 O7 SING N N 38 MIV O7 C30 SING N N 39 MIV C30 O11 SING N N 40 MIV C30 C31 SING N N 41 MIV O11 C36 SING N N 42 MIV C36 C37 SING N N 43 MIV C36 C35 SING N N 44 MIV C35 O10 SING N N 45 MIV C35 C33 SING N N 46 MIV C33 O9 SING N N 47 MIV C33 C31 SING N N 48 MIV O9 C34 SING N N 49 MIV C31 O8 SING N N 50 MIV O8 C32 SING N N 51 MIV C23 H23 SING N N 52 MIV C22 H22 SING N N 53 MIV C20 H20 SING N N 54 MIV C21 H211 SING N N 55 MIV C21 H212 SING N N 56 MIV C21 H213 SING N N 57 MIV C11 H11 SING N N 58 MIV C9 H9 SING N N 59 MIV C12 H12 SING N N 60 MIV C13 H13 SING N N 61 MIV C18 H18 SING N E 62 MIV C19 H191 SING N N 63 MIV C19 H192 SING N N 64 MIV C19 H193 SING N N 65 MIV C17 H171 SING N E 66 MIV C17 H172 SING N N 67 MIV C14 H14 SING N N 68 MIV C16 H161 SING N N 69 MIV C16 H162 SING N N 70 MIV C16 H163 SING N N 71 MIV C15 H151 SING N N 72 MIV C15 H152 SING N N 73 MIV C15 H153 SING N N 74 MIV O3 H3 SING N N 75 MIV C10 H101 SING N N 76 MIV C10 H102 SING N N 77 MIV C10 H103 SING N N 78 MIV C8 H81C SING N N 79 MIV C8 H82C SING N N 80 MIV C6 H6 SING N N 81 MIV C7 H71C SING N N 82 MIV C7 H72C SING N N 83 MIV C7 H73C SING N N 84 MIV C4 H4 SING N N 85 MIV C3 HA SING N N 86 MIV C2 H2 SING N N 87 MIV C1 H1 SING N N 88 MIV C28 H28 SING N N 89 MIV C25 H25 SING N N 90 MIV C26 H261 SING N N 91 MIV C26 H262 SING N N 92 MIV C27 H271 SING N N 93 MIV C27 H272 SING N N 94 MIV C27 H273 SING N N 95 MIV C29 H291 SING N N 96 MIV C29 H292 SING N N 97 MIV C30 H30 SING N N 98 MIV C31 H31 SING N N 99 MIV C36 H36 SING N N 100 MIV C37 H371 SING N N 101 MIV C37 H372 SING N N 102 MIV C37 H373 SING N N 103 MIV C35 H35 SING N N 104 MIV O10 H10 SING N N 105 MIV C33 H33 SING N N 106 MIV C34 H341 SING N N 107 MIV C34 H342 SING N N 108 MIV C34 H343 SING N N 109 MIV C32 H321 SING N N 110 MIV C32 H322 SING N N 111 MIV C32 H323 SING N N 112 # 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 MIV SMILES_CANONICAL CACTVS 3.352 "CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC" MIV SMILES CACTVS 3.352 "CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=CC=C[CH]1CO[CH]3O[CH](C)[CH](O)[CH](OC)[CH]3OC" MIV SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC[C@@H]1[C@H](\C=C\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](\C=C\C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC" MIV SMILES "OpenEye OEToolkits" 1.6.1 "CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)COC3C(C(C(C(O3)C)O)OC)OC" MIV InChI InChI 1.03 ;InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 ; MIV InChIKey InChI 1.03 DBTIHDIIXPQOFR-JMHKOBKLSA-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 MIV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3E,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-oxan-2-yl]oxymethyl]-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-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 MIV "Create component" 2011-01-05 EBI MIV "Modify descriptor" 2011-06-04 RCSB #