data_MY8 # _chem_comp.id MY8 _chem_comp.name "Mycinamicin VIII" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H49 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-22 _chem_comp.pdbx_modified_date 2016-07-22 _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 507.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MY8 _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 5FOI _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 MY8 O1 O1 O 0 1 N N N 32.603 14.447 33.840 -4.819 -1.420 -0.409 O1 MY8 1 MY8 C1 C1 C 0 1 N N R 32.351 14.015 32.533 -6.053 -1.222 0.326 C1 MY8 2 MY8 C2 C2 C 0 1 N N N 30.851 14.282 32.554 -7.218 -1.842 -0.451 C2 MY8 3 MY8 C3 C3 C 0 1 N N N 30.536 15.770 32.454 -7.032 -3.359 -0.526 C3 MY8 4 MY8 C4 C4 C 0 1 N N S 32.372 12.515 32.552 -6.319 0.274 0.521 C4 MY8 5 MY8 C5 C5 C 0 1 N N N 32.196 12.243 31.084 -7.381 0.460 1.607 C5 MY8 6 MY8 C6 C6 C 0 1 N N N 33.764 12.001 32.698 -5.046 0.955 0.944 C6 MY8 7 MY8 C7 C7 C 0 1 N N N 34.230 11.740 33.920 -4.361 1.706 0.087 C7 MY8 8 MY8 C8 C8 C 0 1 N N N 35.621 11.521 34.225 -3.088 2.308 0.507 C8 MY8 9 MY8 C9 C9 C 0 1 N N N 36.065 11.376 35.483 -2.397 3.055 -0.346 C9 MY8 10 MY8 C10 C10 C 0 1 N N S 37.532 11.293 35.635 -1.061 3.628 0.039 C10 MY8 11 MY8 O2 O2 O 0 1 N N N 38.263 11.362 34.658 -0.871 3.561 1.451 O2 MY8 12 MY8 C11 C11 C 0 1 N N R 38.085 11.655 36.930 0.037 2.817 -0.668 C11 MY8 13 MY8 C12 C12 C 0 1 N N N 37.924 10.387 37.772 0.267 3.417 -2.058 C12 MY8 14 MY8 C13 C13 C 0 1 N N N 37.481 12.873 37.576 -0.412 1.362 -0.786 C13 MY8 15 MY8 C14 C14 C 0 1 N N S 37.683 14.113 36.685 0.695 0.498 -1.386 C14 MY8 16 MY8 C15 C15 C 0 1 N N N 39.167 14.456 36.644 0.305 0.035 -2.788 C15 MY8 17 MY8 C16 C16 C 0 1 N N S 37.240 15.456 37.172 1.022 -0.674 -0.467 C16 MY8 18 MY8 O3 O3 O 0 1 N N N 37.735 15.450 38.534 2.354 -1.130 -0.743 O3 MY8 19 MY8 C17 C17 C 0 1 N N S 38.376 16.692 38.893 3.344 -0.606 0.144 C17 MY8 20 MY8 O4 O4 O 0 1 N N N 39.717 16.704 38.336 3.537 0.784 -0.125 O4 MY8 21 MY8 C18 C18 C 0 1 N N R 40.414 17.901 38.728 4.493 1.416 0.728 C18 MY8 22 MY8 C19 C19 C 0 1 N N N 41.518 18.297 37.814 4.595 2.900 0.369 C19 MY8 23 MY8 C20 C20 C 0 1 N N N 40.745 18.014 40.176 5.859 0.751 0.542 C20 MY8 24 MY8 C21 C21 C 0 1 N N S 39.391 18.010 40.823 5.735 -0.745 0.845 C21 MY8 25 MY8 N1 N1 N 0 1 N N N 39.479 17.954 42.292 7.024 -1.405 0.597 N1 MY8 26 MY8 C22 C22 C 0 1 N N N 40.600 17.186 42.826 7.512 -1.114 -0.758 C22 MY8 27 MY8 C23 C23 C 0 1 N N N 39.429 19.260 42.948 8.017 -1.019 1.608 C23 MY8 28 MY8 C24 C24 C 0 1 N N R 38.754 16.729 40.350 4.664 -1.353 -0.065 C24 MY8 29 MY8 O5 O5 O 0 1 N N N 37.542 16.637 41.033 4.489 -2.733 0.259 O5 MY8 30 MY8 C25 C25 C 0 1 N N S 35.759 15.322 37.274 0.055 -1.845 -0.600 C25 MY8 31 MY8 C26 C26 C 0 1 N N N 35.193 16.679 37.688 0.706 -3.087 0.038 C26 MY8 32 MY8 C27 C27 C 0 1 N N N 35.308 15.388 35.869 -1.224 -1.554 0.144 C27 MY8 33 MY8 C28 C28 C 0 1 N N N 34.278 14.715 35.380 -2.397 -1.676 -0.472 C28 MY8 34 MY8 C29 C29 C 0 1 N N N 33.932 14.826 33.941 -3.647 -1.418 0.255 C29 MY8 35 MY8 O6 O6 O 0 1 N N N 34.683 15.221 33.048 -3.613 -1.221 1.454 O6 MY8 36 MY8 HA HA H 0 1 N N N 32.907 14.495 31.714 -5.979 -1.703 1.302 HA MY8 37 MY8 H21C H21C H 0 0 N N N 30.386 13.762 31.704 -8.155 -1.615 0.058 H21C MY8 38 MY8 H22C H22C H 0 0 N N N 30.434 13.893 33.494 -7.243 -1.429 -1.459 H22C MY8 39 MY8 H4 H4 H 0 1 N N N 31.625 12.044 33.208 -6.670 0.709 -0.414 H4 MY8 40 MY8 H31C H31C H 0 0 N N N 29.446 15.917 32.473 -7.007 -3.772 0.482 H31C MY8 41 MY8 H32C H32C H 0 0 N N N 30.992 16.299 33.304 -7.862 -3.800 -1.079 H32C MY8 42 MY8 H33C H33C H 0 0 N N N 30.943 16.168 31.513 -6.095 -3.585 -1.035 H33C MY8 43 MY8 H51C H51C H 0 0 N N N 32.188 11.157 30.910 -7.023 0.028 2.542 H51C MY8 44 MY8 H52C H52C H 0 0 N N N 31.244 12.676 30.743 -7.573 1.524 1.749 H52C MY8 45 MY8 H53C H53C H 0 0 N N N 33.027 12.698 30.525 -8.302 -0.038 1.305 H53C MY8 46 MY8 H6 H6 H 0 1 N N N 34.385 11.843 31.828 -4.677 0.843 1.953 H6 MY8 47 MY8 H7 H7 H 0 1 N N N 33.520 11.690 34.732 -4.745 1.873 -0.908 H7 MY8 48 MY8 H8 H8 H 0 1 N N N 36.331 11.472 33.413 -2.719 2.151 1.511 H8 MY8 49 MY8 H9 H9 H 0 1 N N N 35.394 11.323 36.328 -2.813 3.259 -1.325 H9 MY8 50 MY8 H10 H10 H 0 1 N N N 37.579 10.204 35.779 -1.000 4.666 -0.294 H10 MY8 51 MY8 H2 H2 H 0 1 N N N 39.169 11.292 34.934 -1.534 4.046 1.961 H2 MY8 52 MY8 H11 H11 H 0 1 N N N 39.163 11.838 36.810 0.958 2.874 -0.092 H11 MY8 53 MY8 H121 H121 H 0 0 N N N 38.319 10.565 38.783 0.579 4.456 -1.958 H121 MY8 54 MY8 H122 H122 H 0 0 N N N 36.858 10.123 37.837 1.044 2.852 -2.573 H122 MY8 55 MY8 H123 H123 H 0 0 N N N 38.479 9.562 37.301 -0.659 3.369 -2.632 H123 MY8 56 MY8 H131 H131 H 0 0 N N N 36.404 12.707 37.726 -0.669 0.988 0.208 H131 MY8 57 MY8 H132 H132 H 0 0 N N N 37.965 13.044 38.549 -1.300 1.300 -1.415 H132 MY8 58 MY8 H14 H14 H 0 1 N N N 37.304 13.919 35.671 1.606 1.115 -1.477 H14 MY8 59 MY8 H151 H151 H 0 0 N N N 39.322 15.341 36.010 0.147 0.905 -3.426 H151 MY8 60 MY8 H152 H152 H 0 0 N N N 39.522 14.669 37.663 1.104 -0.580 -3.203 H152 MY8 61 MY8 H153 H153 H 0 0 N N N 39.728 13.605 36.230 -0.614 -0.549 -2.736 H153 MY8 62 MY8 H16 H16 H 0 1 N N N 37.580 16.299 36.553 0.998 -0.321 0.574 H16 MY8 63 MY8 H25 H25 H 0 1 N N N 35.394 14.465 37.859 -0.174 -2.091 -1.630 H25 MY8 64 MY8 H17 H17 H 0 1 N N N 37.788 17.575 38.601 3.013 -0.734 1.174 H17 MY8 65 MY8 H24 H24 H 0 1 N N N 39.412 15.879 40.584 4.975 -1.258 -1.106 H24 MY8 66 MY8 H18 H18 H 0 1 N N N 39.668 18.696 38.579 4.177 1.315 1.766 H18 MY8 67 MY8 H191 H191 H 0 0 N N N 41.992 19.216 38.188 3.622 3.374 0.500 H191 MY8 68 MY8 H192 H192 H 0 0 N N N 42.265 17.491 37.771 5.324 3.382 1.019 H192 MY8 69 MY8 H193 H193 H 0 0 N N N 41.114 18.477 36.807 4.911 3.002 -0.670 H193 MY8 70 MY8 H201 H201 H 0 0 N N N 41.349 17.159 40.513 6.194 0.888 -0.486 H201 MY8 71 MY8 H202 H202 H 0 0 N N N 41.284 18.949 40.388 6.580 1.203 1.224 H202 MY8 72 MY8 H21 H21 H 0 1 N N N 38.802 18.879 40.495 5.450 -0.883 1.888 H21 MY8 73 MY8 H221 H221 H 0 0 N N N 40.571 17.209 43.925 7.642 -0.038 -0.874 H221 MY8 74 MY8 H222 H222 H 0 0 N N N 40.529 16.144 42.480 8.467 -1.615 -0.915 H222 MY8 75 MY8 H223 H223 H 0 0 N N N 41.545 17.625 42.475 6.788 -1.474 -1.489 H223 MY8 76 MY8 H231 H231 H 0 0 N N N 39.500 19.127 44.038 7.615 -1.209 2.603 H231 MY8 77 MY8 H232 H232 H 0 0 N N N 40.269 19.878 42.599 8.926 -1.604 1.467 H232 MY8 78 MY8 H233 H233 H 0 0 N N N 38.480 19.758 42.701 8.247 0.041 1.506 H233 MY8 79 MY8 H5 H5 H 0 1 N N N 37.703 16.654 41.969 3.820 -3.181 -0.277 H5 MY8 80 MY8 H261 H261 H 0 0 N N N 34.098 16.610 37.771 0.906 -2.892 1.091 H261 MY8 81 MY8 H262 H262 H 0 0 N N N 35.617 16.972 38.660 0.032 -3.938 -0.052 H262 MY8 82 MY8 H263 H263 H 0 0 N N N 35.456 17.432 36.931 1.642 -3.310 -0.475 H263 MY8 83 MY8 H27 H27 H 0 1 N N N 35.856 16.029 35.194 -1.186 -1.249 1.182 H27 MY8 84 MY8 H28 H28 H 0 1 N N N 33.689 14.084 36.029 -2.425 -1.970 -1.511 H28 MY8 85 # 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 MY8 O1 C1 SING N N 1 MY8 O1 C29 SING N N 2 MY8 C1 C2 SING N N 3 MY8 C1 C4 SING N N 4 MY8 C2 C3 SING N N 5 MY8 C4 C5 SING N N 6 MY8 C4 C6 SING N N 7 MY8 C6 C7 DOUB N E 8 MY8 C7 C8 SING N N 9 MY8 C8 C9 DOUB N E 10 MY8 C9 C10 SING N N 11 MY8 C10 O2 SING N N 12 MY8 C10 C11 SING N N 13 MY8 C11 C12 SING N N 14 MY8 C11 C13 SING N N 15 MY8 C13 C14 SING N N 16 MY8 C14 C15 SING N N 17 MY8 C14 C16 SING N N 18 MY8 C16 O3 SING N N 19 MY8 C16 C25 SING N N 20 MY8 O3 C17 SING N N 21 MY8 C17 O4 SING N N 22 MY8 C17 C24 SING N N 23 MY8 O4 C18 SING N N 24 MY8 C18 C19 SING N N 25 MY8 C18 C20 SING N N 26 MY8 C20 C21 SING N N 27 MY8 C21 N1 SING N N 28 MY8 C21 C24 SING N N 29 MY8 N1 C22 SING N N 30 MY8 N1 C23 SING N N 31 MY8 C24 O5 SING N N 32 MY8 C25 C26 SING N N 33 MY8 C25 C27 SING N N 34 MY8 C27 C28 DOUB N E 35 MY8 C28 C29 SING N N 36 MY8 C29 O6 DOUB N N 37 MY8 C1 HA SING N N 38 MY8 C2 H21C SING N N 39 MY8 C2 H22C SING N N 40 MY8 C4 H4 SING N N 41 MY8 C3 H31C SING N N 42 MY8 C3 H32C SING N N 43 MY8 C3 H33C SING N N 44 MY8 C5 H51C SING N N 45 MY8 C5 H52C SING N N 46 MY8 C5 H53C SING N N 47 MY8 C6 H6 SING N N 48 MY8 C7 H7 SING N N 49 MY8 C8 H8 SING N N 50 MY8 C9 H9 SING N N 51 MY8 C10 H10 SING N N 52 MY8 O2 H2 SING N N 53 MY8 C11 H11 SING N N 54 MY8 C12 H121 SING N N 55 MY8 C12 H122 SING N N 56 MY8 C12 H123 SING N N 57 MY8 C13 H131 SING N N 58 MY8 C13 H132 SING N N 59 MY8 C14 H14 SING N N 60 MY8 C15 H151 SING N N 61 MY8 C15 H152 SING N N 62 MY8 C15 H153 SING N N 63 MY8 C16 H16 SING N N 64 MY8 C25 H25 SING N N 65 MY8 C17 H17 SING N N 66 MY8 C24 H24 SING N N 67 MY8 C18 H18 SING N N 68 MY8 C19 H191 SING N N 69 MY8 C19 H192 SING N N 70 MY8 C19 H193 SING N N 71 MY8 C20 H201 SING N N 72 MY8 C20 H202 SING N N 73 MY8 C21 H21 SING N N 74 MY8 C22 H221 SING N N 75 MY8 C22 H222 SING N N 76 MY8 C22 H223 SING N N 77 MY8 C23 H231 SING N N 78 MY8 C23 H232 SING N N 79 MY8 C23 H233 SING N N 80 MY8 O5 H5 SING N N 81 MY8 C26 H261 SING N N 82 MY8 C26 H262 SING N N 83 MY8 C26 H263 SING N N 84 MY8 C27 H27 SING N N 85 MY8 C28 H28 SING N N 86 # 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 MY8 InChI InChI 1.03 "InChI=1S/C29H49NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-25,27-29,31,33H,9,16-17H2,1-8H3/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,24+,25+,27+,28+,29-/m0/s1" MY8 InChIKey InChI 1.03 ZWHLYXQJICTUSD-JUFBBUGVSA-N MY8 SMILES_CANONICAL CACTVS 3.385 "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@H](O)/C=C/C=C/[C@@H]1C" MY8 SMILES CACTVS 3.385 "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)[CH](O)C=CC=C[CH]1C" MY8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1[C@H](/C=C/C=C/[C@H]([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)O)C" MY8 SMILES "OpenEye OEToolkits" 1.7.6 "CCC1C(C=CC=CC(C(CC(C(C(C=CC(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)O)C" # 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 MY8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3E,5S,6S,7S,9R,10S,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-5,7,9,15-tetramethyl-10-oxidanyl-1-oxacyclohexadeca-3,11,13-trien-2-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 MY8 "Create component" 2015-11-22 EBI MY8 "Initial release" 2016-07-27 RCSB #