data_PUL # _chem_comp.id PUL _chem_comp.name ;(1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,22-DIOXOOX ACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H66 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PULVOMYCIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-18 _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 839.019 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PUL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2C78 _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 PUL C12 C12 C 0 1 N N N 33.579 54.312 7.609 6.603 -6.991 14.396 C12 PUL 1 PUL C13 C13 C 0 1 N N S 33.219 53.759 8.994 7.456 -6.790 15.646 C13 PUL 2 PUL C14 C14 C 0 1 N N N 32.134 52.719 8.928 7.097 -5.480 16.279 C14 PUL 3 PUL C15 C15 C 0 1 N N N 32.334 51.448 9.285 6.589 -5.374 17.517 C15 PUL 4 PUL C16 C16 C 0 1 N N N 31.414 50.366 9.044 6.194 -4.135 18.148 C16 PUL 5 PUL C17 C17 C 0 1 N N N 31.712 49.064 9.190 5.399 -3.216 17.579 C17 PUL 6 PUL C18 C18 C 0 1 N N N 30.744 48.010 8.948 4.981 -2.008 18.256 C18 PUL 7 PUL C19 C19 C 0 1 N N N 30.984 46.702 9.056 4.137 -1.118 17.712 C19 PUL 8 PUL C20 C20 C 0 1 N N N 29.969 45.648 8.728 3.694 0.143 18.405 C20 PUL 9 PUL C11 C11 C 0 1 N N N 34.338 53.540 6.575 5.118 -7.035 14.577 C11 PUL 10 PUL C10 C10 C 0 1 N N N 34.860 52.316 6.869 4.439 -6.101 13.889 C10 PUL 11 PUL C9 C9 C 0 1 N N N 35.168 51.246 5.933 3.011 -5.871 13.951 C9 PUL 12 PUL C8 C8 C 0 1 N N N 35.595 50.047 6.377 2.408 -4.889 13.261 C8 PUL 13 PUL C7 C7 C 0 1 N N N 36.116 48.932 5.575 0.987 -4.564 13.326 C7 PUL 14 PUL C6 C6 C 0 1 N N N 36.391 47.747 6.181 0.349 -4.471 14.511 C6 PUL 15 PUL C5 C5 C 0 1 N N R 36.769 46.423 5.529 -1.088 -4.093 14.764 C5 PUL 16 PUL C4 C4 C 0 1 N N N 35.618 45.453 5.304 -1.306 -2.693 15.344 C4 PUL 17 PUL O12 O12 O 0 1 N N N 33.193 55.459 7.391 7.094 -7.114 13.274 O12 PUL 18 PUL C21 C21 C 0 1 N N S 30.600 44.377 8.118 2.201 0.099 18.761 C21 PUL 19 PUL O21 O21 O 0 1 N N N 31.311 44.764 6.953 1.444 0.121 17.531 O21 PUL 20 PUL C43 C43 C 0 1 N N N 34.452 54.209 5.213 4.576 -8.086 15.491 C43 PUL 21 PUL C42 C42 C 0 1 N N N 36.335 49.161 4.082 0.376 -4.258 11.987 C42 PUL 22 PUL C41 C41 C 0 1 N N N 36.014 44.162 4.614 -2.757 -2.379 15.620 C41 PUL 23 PUL C3 C3 C 0 1 N N N 34.352 45.736 5.699 -0.303 -1.819 15.575 C3 PUL 24 PUL C2 C2 C 0 1 N N N 33.130 44.900 5.489 -0.375 -0.437 16.146 C2 PUL 25 PUL C1 C1 C 0 1 N N N 32.605 44.399 6.816 0.224 -0.488 17.530 C1 PUL 26 PUL O1 O1 O 0 1 N N N 33.252 43.741 7.629 -0.316 -1.031 18.486 O1 PUL 27 PUL O5 O5 O 0 1 N N N 37.795 45.818 6.328 -1.630 -5.070 15.662 O5 PUL 28 PUL O13 O13 O 0 1 N N N 32.770 54.859 9.802 8.825 -6.744 15.279 O13 PUL 29 PUL C22 C22 C 0 1 N N S 29.569 43.286 7.721 1.808 1.319 19.588 C22 PUL 30 PUL C23 C23 C 0 1 N N S 28.476 43.046 8.774 2.065 2.668 18.861 C23 PUL 31 PUL C24 C24 C 0 1 N N S 27.391 41.996 8.424 1.708 3.913 19.703 C24 PUL 32 PUL C25 C25 C 0 1 N N N 26.255 42.034 9.409 2.025 5.201 18.949 C25 PUL 33 PUL C26 C26 C 0 1 N N N 25.736 40.755 9.914 2.373 6.390 19.781 C26 PUL 34 PUL C27 C27 C 0 1 N N N 24.661 40.691 10.746 2.660 7.564 19.203 C27 PUL 35 PUL C28 C28 C 0 1 N N N 24.182 39.401 11.189 2.999 8.746 19.965 C28 PUL 36 PUL C29 C29 C 0 1 N N N 22.985 39.235 11.807 3.287 9.926 19.395 C29 PUL 37 PUL C30 C30 C 0 1 N N N 22.479 37.922 12.159 3.626 11.107 20.157 C30 PUL 38 PUL C31 C31 C 0 1 N N N 21.213 37.672 12.522 3.915 12.288 19.590 C31 PUL 39 PUL C44 C44 C 0 1 N N N 30.294 41.992 7.270 2.549 1.282 20.933 C44 PUL 40 PUL O23 O23 O 0 1 N N N 29.079 42.745 10.046 3.442 2.764 18.493 O23 PUL 41 PUL O25 O25 O 0 1 N N N 25.788 43.138 9.736 2.011 5.253 17.721 O25 PUL 42 PUL C32 C32 C 0 1 N N S 20.683 36.285 12.828 4.270 13.522 20.375 C32 PUL 43 PUL O32 O32 O 0 1 N N N 19.507 36.019 12.076 3.247 14.491 20.135 O32 PUL 44 PUL C33 C33 C 0 1 N N S 20.382 36.136 14.342 5.635 14.127 20.005 C33 PUL 45 PUL O33 O33 O 0 1 N N N 19.383 37.096 14.676 6.670 13.199 20.329 O33 PUL 46 PUL C35 C35 C 0 1 N N R 19.695 38.016 15.702 7.546 13.727 21.312 C35 PUL 47 PUL C45 C45 C 0 1 N N N 26.828 42.165 6.980 0.221 3.938 20.074 C45 PUL 48 PUL O35 O35 O 0 1 N N N 19.643 37.345 16.966 8.109 14.954 20.850 O35 PUL 49 PUL C39 C39 C 0 1 N N R 20.016 38.154 18.076 8.967 15.576 21.814 C39 PUL 50 PUL C38 C38 C 0 1 N N R 19.116 39.411 18.216 10.161 14.664 22.116 C38 PUL 51 PUL C37 C37 C 0 1 N N S 18.895 40.135 16.857 9.661 13.305 22.610 C37 PUL 52 PUL C36 C36 C 0 1 N N R 18.693 39.182 15.651 8.642 12.710 21.639 C36 PUL 53 PUL C46 C46 C 0 1 N N N 17.800 39.783 13.504 7.075 10.978 21.372 C46 PUL 54 PUL O36 O36 O 0 1 N N N 18.842 39.958 14.457 8.032 11.567 22.239 O36 PUL 55 PUL O37 O37 O 0 1 N N N 17.813 41.074 16.934 10.753 12.401 22.758 O37 PUL 56 PUL O38 O38 O 0 1 N N N 17.914 39.141 19.009 10.934 14.460 20.932 O38 PUL 57 PUL C47 C47 C 0 1 N N N 16.877 38.305 18.464 12.049 13.620 21.184 C47 PUL 58 PUL C40 C40 C 0 1 N N N 20.083 37.271 19.330 9.382 16.928 21.247 C40 PUL 59 PUL C34 C34 C 0 1 N N N 19.985 34.701 14.708 5.744 14.507 18.533 C34 PUL 60 PUL H13 H13 H 0 1 N N N 34.109 53.275 9.422 7.315 -7.640 16.323 H13 PUL 61 PUL H14 H14 H 0 1 N N N 31.155 53.012 8.578 7.240 -4.585 15.676 H14 PUL 62 PUL H15 H15 H 0 1 N N N 33.257 51.213 9.794 6.476 -6.263 18.132 H15 PUL 63 PUL H16 H16 H 0 1 N N N 30.414 50.619 8.723 6.534 -4.010 19.173 H16 PUL 64 PUL H17 H17 H 0 1 N N N 32.710 48.791 9.499 5.027 -3.368 16.568 H17 PUL 65 PUL H18 H18 H 0 1 N N N 29.748 48.309 8.657 5.371 -1.835 19.255 H18 PUL 66 PUL H19 H19 H 0 1 N N N 31.959 46.386 9.397 3.741 -1.288 16.713 H19 PUL 67 PUL H201 1H20 H 0 0 N N N 29.281 46.070 7.980 4.287 0.304 19.313 H201 PUL 68 PUL H202 2H20 H 0 0 N N N 29.450 45.366 9.656 3.896 0.984 17.730 H202 PUL 69 PUL H10 H10 H 0 1 N N N 35.068 52.119 7.910 4.993 -5.407 13.257 H10 PUL 70 PUL H9 H9 H 0 1 N N N 35.053 51.414 4.872 2.425 -6.504 14.610 H9 PUL 71 PUL H8 H8 H 0 1 N N N 35.549 49.888 7.444 2.995 -4.262 12.592 H8 PUL 72 PUL H6 H6 H 0 1 N N N 36.335 47.743 7.260 0.920 -4.671 15.419 H6 PUL 73 PUL H5 H5 H 0 1 N N N 37.120 46.654 4.512 -1.677 -4.177 13.847 H5 PUL 74 PUL H21 H21 H 0 1 N N N 31.246 43.932 8.889 1.986 -0.817 19.326 H21 PUL 75 PUL H431 1H43 H 0 0 N N N 33.584 53.934 4.596 5.260 -8.235 16.326 H431 PUL 76 PUL H432 2H43 H 0 0 N N N 35.375 53.875 4.717 4.461 -9.024 14.948 H432 PUL 77 PUL H433 3H43 H 0 0 N N N 34.480 55.301 5.341 3.603 -7.778 15.872 H433 PUL 78 PUL H421 1H42 H 0 0 N N N 35.499 48.723 3.518 0.081 -3.213 11.957 H421 PUL 79 PUL H422 2H42 H 0 0 N N N 37.276 48.684 3.772 -0.495 -4.890 11.836 H422 PUL 80 PUL H423 3H42 H 0 0 N N N 36.388 50.241 3.880 1.105 -4.456 11.206 H423 PUL 81 PUL H411 1H41 H 0 0 N N N 35.243 43.399 4.794 -3.050 -2.855 16.550 H411 PUL 82 PUL H412 2H41 H 0 0 N N N 36.977 43.812 5.015 -3.362 -2.755 14.802 H412 PUL 83 PUL H413 3H41 H 0 0 N N N 36.110 44.338 3.532 -2.877 -1.304 15.699 H413 PUL 84 PUL H3 H3 H 0 1 N N N 34.210 46.669 6.224 0.717 -2.115 15.336 H3 PUL 85 PUL H2C1 1H2C H 0 0 N N N 33.389 44.038 4.857 0.192 0.253 15.511 H2C1 PUL 86 PUL H2C2 2H2C H 0 0 N N N 32.355 45.508 4.999 -1.382 -0.022 16.224 H2C2 PUL 87 PUL HB HB H 0 1 N N N 38.572 45.684 5.798 -1.689 -5.893 15.158 HB PUL 88 PUL HA HA H 0 1 N N N 32.671 54.572 10.702 8.857 -6.528 14.332 HA PUL 89 PUL H22 H22 H 0 1 N N N 29.009 43.670 6.855 0.736 1.246 19.820 H22 PUL 90 PUL H23 H23 H 0 1 N N N 27.918 43.993 8.810 1.479 2.691 17.933 H23 PUL 91 PUL H24 H24 H 0 1 N N N 27.893 41.019 8.479 2.268 3.883 20.644 H24 PUL 92 PUL H26 H26 H 0 1 N N N 26.223 39.838 9.616 2.380 6.266 20.858 H26 PUL 93 PUL H27 H27 H 0 1 N N N 24.170 41.596 11.072 2.644 7.666 18.121 H27 PUL 94 PUL H28 H28 H 0 1 N N N 24.802 38.533 11.021 3.014 8.649 21.048 H28 PUL 95 PUL H29 H29 H 0 1 N N N 22.392 40.106 12.044 3.272 10.024 18.311 H29 PUL 96 PUL H30 H30 H 0 1 N N N 23.168 37.091 12.126 3.646 11.013 21.240 H30 PUL 97 PUL H31 H31 H 0 1 N N N 20.532 38.506 12.601 3.896 12.384 18.506 H31 PUL 98 PUL H441 1H44 H 0 0 N N N 29.671 41.119 7.515 1.847 1.172 21.766 H441 PUL 99 PUL H442 2H44 H 0 0 N N N 31.259 41.912 7.791 3.268 0.458 20.978 H442 PUL 100 PUL H443 3H44 H 0 0 N N N 30.466 42.027 6.184 3.104 2.214 21.089 H443 PUL 101 PUL HD HD H 0 1 N N N 30.021 42.679 9.943 3.951 2.667 19.311 HD PUL 102 PUL H32 H32 H 0 1 N N N 21.458 35.557 12.545 4.254 13.304 21.450 H32 PUL 103 PUL HE HE H 0 1 N N N 18.762 35.960 12.663 2.948 14.351 19.224 HE PUL 104 PUL H33 H33 H 0 1 N N N 21.287 36.332 14.936 5.808 15.016 20.623 H33 PUL 105 PUL H35 H35 H 0 1 N N N 20.709 38.420 15.564 6.925 13.928 22.193 H35 PUL 106 PUL H451 1H45 H 0 0 N N N 27.143 41.312 6.362 -0.317 3.122 19.579 H451 PUL 107 PUL H452 2H45 H 0 0 N N N 27.214 43.098 6.543 0.079 3.824 21.153 H452 PUL 108 PUL H453 3H45 H 0 0 N N N 25.729 42.205 7.017 -0.250 4.878 19.765 H453 PUL 109 PUL H39 H39 H 0 1 N N N 21.020 38.574 17.916 8.393 15.752 22.733 H39 PUL 110 PUL H38 H38 H 0 1 N N N 19.657 40.159 18.814 10.825 15.110 22.865 H38 PUL 111 PUL H37 H37 H 0 1 N N N 19.835 40.674 16.668 9.200 13.412 23.600 H37 PUL 112 PUL H36 H36 H 0 1 N N N 17.690 38.731 15.677 9.138 12.364 20.724 H36 PUL 113 PUL H461 1H46 H 0 0 N N N 17.963 38.846 12.951 6.823 9.978 21.732 H461 PUL 114 PUL H462 2H46 H 0 0 N N N 17.800 40.629 12.801 7.486 10.920 20.361 H462 PUL 115 PUL H463 3H46 H 0 0 N N N 16.831 39.738 14.023 6.175 11.597 21.363 H463 PUL 116 PUL HF HF H 0 1 N N N 17.637 41.282 17.844 10.709 11.790 22.006 HF PUL 117 PUL H471 1H47 H 0 0 N N N 17.316 37.361 18.109 12.433 13.815 22.188 H471 PUL 118 PUL H472 2H47 H 0 0 N N N 16.392 38.823 17.623 12.826 13.812 20.441 H472 PUL 119 PUL H473 3H47 H 0 0 N N N 16.130 38.092 19.243 11.731 12.577 21.115 H473 PUL 120 PUL H401 1H40 H 0 0 N N N 19.202 37.462 19.960 9.257 17.715 21.997 H401 PUL 121 PUL H402 2H40 H 0 0 N N N 20.996 37.507 19.896 10.432 16.910 20.939 H402 PUL 122 PUL H403 3H40 H 0 0 N N N 20.099 36.212 19.033 8.772 17.183 20.376 H403 PUL 123 PUL H341 1H34 H 0 0 N N N 19.022 34.712 15.240 6.761 14.817 18.277 H341 PUL 124 PUL H342 2H34 H 0 0 N N N 20.758 34.261 15.355 5.449 13.678 17.881 H342 PUL 125 PUL H343 3H34 H 0 0 N N N 19.890 34.101 13.791 5.062 15.334 18.305 H343 PUL 126 # # 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 PUL C12 C13 SING N N 1 PUL C12 C11 SING N N 2 PUL C12 O12 DOUB N N 3 PUL C13 C14 SING N N 4 PUL C13 O13 SING N N 5 PUL C13 H13 SING N N 6 PUL C14 C15 DOUB N E 7 PUL C14 H14 SING N N 8 PUL C15 C16 SING N N 9 PUL C15 H15 SING N N 10 PUL C16 C17 DOUB N E 11 PUL C16 H16 SING N N 12 PUL C17 C18 SING N N 13 PUL C17 H17 SING N N 14 PUL C18 C19 DOUB N E 15 PUL C18 H18 SING N N 16 PUL C19 C20 SING N N 17 PUL C19 H19 SING N N 18 PUL C20 C21 SING N N 19 PUL C20 H201 SING N N 20 PUL C20 H202 SING N N 21 PUL C11 C10 DOUB N E 22 PUL C11 C43 SING N N 23 PUL C10 C9 SING N N 24 PUL C10 H10 SING N N 25 PUL C9 C8 DOUB N E 26 PUL C9 H9 SING N N 27 PUL C8 C7 SING N N 28 PUL C8 H8 SING N N 29 PUL C7 C6 DOUB N E 30 PUL C7 C42 SING N N 31 PUL C6 C5 SING N N 32 PUL C6 H6 SING N N 33 PUL C5 C4 SING N N 34 PUL C5 O5 SING N N 35 PUL C5 H5 SING N N 36 PUL C4 C41 SING N N 37 PUL C4 C3 DOUB N E 38 PUL C21 O21 SING N N 39 PUL C21 C22 SING N N 40 PUL C21 H21 SING N N 41 PUL O21 C1 SING N N 42 PUL C43 H431 SING N N 43 PUL C43 H432 SING N N 44 PUL C43 H433 SING N N 45 PUL C42 H421 SING N N 46 PUL C42 H422 SING N N 47 PUL C42 H423 SING N N 48 PUL C41 H411 SING N N 49 PUL C41 H412 SING N N 50 PUL C41 H413 SING N N 51 PUL C3 C2 SING N N 52 PUL C3 H3 SING N N 53 PUL C2 C1 SING N N 54 PUL C2 H2C1 SING N N 55 PUL C2 H2C2 SING N N 56 PUL C1 O1 DOUB N N 57 PUL O5 HB SING N N 58 PUL O13 HA SING N N 59 PUL C22 C23 SING N N 60 PUL C22 C44 SING N N 61 PUL C22 H22 SING N N 62 PUL C23 C24 SING N N 63 PUL C23 O23 SING N N 64 PUL C23 H23 SING N N 65 PUL C24 C25 SING N N 66 PUL C24 C45 SING N N 67 PUL C24 H24 SING N N 68 PUL C25 C26 SING N N 69 PUL C25 O25 DOUB N N 70 PUL C26 C27 DOUB N E 71 PUL C26 H26 SING N N 72 PUL C27 C28 SING N N 73 PUL C27 H27 SING N N 74 PUL C28 C29 DOUB N E 75 PUL C28 H28 SING N N 76 PUL C29 C30 SING N N 77 PUL C29 H29 SING N N 78 PUL C30 C31 DOUB N E 79 PUL C30 H30 SING N N 80 PUL C31 C32 SING N N 81 PUL C31 H31 SING N N 82 PUL C44 H441 SING N N 83 PUL C44 H442 SING N N 84 PUL C44 H443 SING N N 85 PUL O23 HD SING N N 86 PUL C32 O32 SING N N 87 PUL C32 C33 SING N N 88 PUL C32 H32 SING N N 89 PUL O32 HE SING N N 90 PUL C33 O33 SING N N 91 PUL C33 C34 SING N N 92 PUL C33 H33 SING N N 93 PUL O33 C35 SING N N 94 PUL C35 O35 SING N N 95 PUL C35 C36 SING N N 96 PUL C35 H35 SING N N 97 PUL C45 H451 SING N N 98 PUL C45 H452 SING N N 99 PUL C45 H453 SING N N 100 PUL O35 C39 SING N N 101 PUL C39 C38 SING N N 102 PUL C39 C40 SING N N 103 PUL C39 H39 SING N N 104 PUL C38 C37 SING N N 105 PUL C38 O38 SING N N 106 PUL C38 H38 SING N N 107 PUL C37 C36 SING N N 108 PUL C37 O37 SING N N 109 PUL C37 H37 SING N N 110 PUL C36 O36 SING N N 111 PUL C36 H36 SING N N 112 PUL C46 O36 SING N N 113 PUL C46 H461 SING N N 114 PUL C46 H462 SING N N 115 PUL C46 H463 SING N N 116 PUL O37 HF SING N N 117 PUL O38 C47 SING N N 118 PUL C47 H471 SING N N 119 PUL C47 H472 SING N N 120 PUL C47 H473 SING N N 121 PUL C40 H401 SING N N 122 PUL C40 H402 SING N N 123 PUL C40 H403 SING N N 124 PUL C34 H341 SING N N 125 PUL C34 H342 SING N N 126 PUL C34 H343 SING N N 127 # # 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 PUL SMILES ACDLabs 10.04 "O=C1C(=CC=CC(=CC(O)C(=CCC(=O)OC(CC=CC=CC=CC1O)C(C)C(O)C(C(=O)\C=C\C=C\C=C\C(O)C(OC2OC(C(OC)C(O)C2OC)C)C)C)C)C)C" PUL SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1[C@@H](C)O[C@@H](O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]2C/C=C/C=C/C=C/[C@H](O)C(=O)\C(=C\C=C\C(=C\[C@@H](O)\C(=C\CC(=O)O2)C)C)C)[C@H](OC)[C@H]1O" PUL SMILES CACTVS 3.341 "CO[CH]1[CH](C)O[CH](O[CH](C)[CH](O)C=CC=CC=CC(=O)[CH](C)[CH](O)[CH](C)[CH]2CC=CC=CC=C[CH](O)C(=O)C(=CC=CC(=C[CH](O)C(=CCC(=O)O2)C)C)C)[CH](OC)[CH]1O" PUL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C)[C@H](\C=C\C=C\C=C\C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]2C\C=C\C=C\C=C\[C@@H](C(=O)C(=C\C=C\C(=C\[C@H](/C(=C/CC(=O)O2)/C)O)\C)C)O)O)O)OC)O)OC" PUL SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)OC(C)C(C=CC=CC=CC(=O)C(C)C(C(C)C2CC=CC=CC=CC(C(=O)C(=CC=CC(=CC(C(=CCC(=O)O2)C)O)C)C)O)O)O)OC)O)OC" PUL InChI InChI 1.03 "InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26+,31-21+/t32-,33-,34+,35-,37+,38+,39-,40+,43-,44+,45+,46-,47-/m1/s1" PUL InChIKey InChI 1.03 FXSFWUNCIOIMAC-VXILMCRLSA-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 PUL "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2S,4E,6E,8E,10S,12E,14E,16E,18R,19E)-10,18-dihydroxy-12,16,19-trimethyl-11,22-dioxooxacyclodocosa-4,6,8,12,14,16,19-heptaen-2-yl]-2,11-dihydroxy-1,10-dimethyl-9-oxotrideca-3,5,7-trien-1-yl 6-deoxy-2,4-di-O-methyl-beta-D-galactopyranoside" PUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4E,6R,7E,9E,14S,15E,17E,19E,22S)-22-[(2S,3S,4S,6E,8E,10E,12S,13S)-3,12-dihydroxy-13-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-dimethoxy-6-methyl-oxan-2-yl]oxy-4-methyl-5-oxo-tetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-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 PUL "Create component" 2005-11-18 EBI PUL "Modify descriptor" 2011-06-04 RCSB PUL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PUL _pdbx_chem_comp_synonyms.name PULVOMYCIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##