data_PM0 # _chem_comp.id PM0 _chem_comp.name "premithramycin B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C53 H72 O24" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(1S,4aS,12aS)-3-acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy} -2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D- arabino-hexopyranoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-06 _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 1093.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PM0 _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 3PQT _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 PM0 OAA OAA O 0 1 N N N 8.497 20.659 -3.088 -0.478 3.371 -0.779 OAA PM0 1 PM0 CAB CAB C 0 1 N N N 9.187 19.584 -3.675 -0.660 3.112 0.393 CAB PM0 2 PM0 CAC CAC C 0 1 N N N 10.417 19.150 -3.121 -0.582 4.153 1.427 CAC PM0 3 PM0 CAD CAD C 0 1 N N N 10.842 19.708 -1.768 -0.542 5.565 1.044 CAD PM0 4 PM0 OAE OAE O 0 1 N N N 10.029 20.152 -1.004 -1.462 6.300 1.336 OAE PM0 5 PM0 CAF CAF C 0 1 N N N 12.267 19.719 -1.355 0.644 6.106 0.286 CAF PM0 6 PM0 CAG CAG C 0 1 N N N 11.131 18.071 -3.684 -0.549 3.799 2.759 CAG PM0 7 PM0 OAH OAH O 0 1 N N N 12.127 17.414 -2.954 -0.475 4.768 3.681 OAH PM0 8 PM0 CAI CAI C 0 1 N N S 10.627 17.421 -4.805 -0.592 2.370 3.216 CAI PM0 9 PM0 OAJ OAJ O 0 1 N N N 11.310 16.291 -5.282 -1.933 2.032 3.579 OAJ PM0 10 PM0 CAK CAK C 0 1 N N N 12.607 16.421 -5.774 -2.243 2.279 4.951 CAK PM0 11 PM0 CAL CAL C 0 1 N N S 8.648 18.847 -4.822 -0.982 1.704 0.848 CAL PM0 12 PM0 CAM CAM C 0 1 N N N 8.923 19.787 -6.009 -0.569 0.727 -0.230 CAM PM0 13 PM0 OAN OAN O 0 1 N N N 9.965 20.673 -5.748 -1.397 0.163 -0.914 OAN PM0 14 PM0 OAO OAO O 0 1 N N N 7.196 18.571 -4.512 -2.374 1.572 1.145 OAO PM0 15 PM0 CAP CAP C 0 1 N N S 6.213 19.515 -5.027 -3.237 1.972 0.078 CAP PM0 16 PM0 CAQ CAQ C 0 1 N N N 5.491 18.918 -6.222 -4.654 1.460 0.349 CAQ PM0 17 PM0 CAR CAR C 0 1 N N R 4.388 19.655 -6.670 -5.584 1.943 -0.768 CAR PM0 18 PM0 OAS OAS O 0 1 N N N 3.574 18.901 -7.704 -6.924 1.532 -0.486 OAS PM0 19 PM0 CAT CAT C 0 1 N N S 4.145 18.912 -8.972 -7.264 0.252 -1.022 CAT PM0 20 PM0 CAU CAU C 0 1 N N N 3.342 18.044 -9.907 -8.669 -0.140 -0.557 CAU PM0 21 PM0 CAV CAV C 0 1 N N R 4.004 17.991 -11.125 -9.050 -1.484 -1.185 CAV PM0 22 PM0 OAW OAW O 0 1 N N N 3.394 17.026 -12.118 -10.387 -1.823 -0.813 OAW PM0 23 PM0 CAX CAX C 0 1 N N S 2.020 16.920 -11.955 -10.480 -2.582 0.394 CAX PM0 24 PM0 CAY CAY C 0 1 N N N 1.380 16.607 -13.271 -11.953 -2.781 0.760 CAY PM0 25 PM0 CAZ CAZ C 0 1 N N S -0.051 16.189 -13.177 -12.046 -3.646 2.020 CAZ PM0 26 PM0 CBA CBA C 0 1 N N N -0.424 15.460 -14.494 -13.516 -3.915 2.350 CBA PM0 27 PM0 OBB OBB O 0 1 N N N -0.786 17.378 -13.051 -11.428 -2.965 3.114 OBB PM0 28 PM0 CBC CBC C 0 1 N N R -0.352 15.324 -12.092 -11.325 -4.974 1.770 CBC PM0 29 PM0 OBD OBD O 0 1 N N N -1.785 15.301 -11.934 -11.342 -5.760 2.963 OBD PM0 30 PM0 CBE CBE C 0 1 N N R 0.276 15.782 -10.824 -9.876 -4.690 1.365 CBE PM0 31 PM0 CBF CBF C 0 1 N N N 0.003 14.868 -9.692 -9.165 -6.009 1.055 CBF PM0 32 PM0 OBG OBG O 0 1 N N N 1.744 15.938 -10.999 -9.861 -3.856 0.205 OBG PM0 33 PM0 CBH CBH C 0 1 N N S 4.177 19.315 -11.697 -8.953 -1.368 -2.709 CBH PM0 34 PM0 OBI OBI O 0 1 N N N 2.915 19.844 -12.074 -9.896 -0.401 -3.176 OBI PM0 35 PM0 CBJ CBJ C 0 1 N N R 4.866 20.230 -10.754 -7.538 -0.929 -3.092 CBJ PM0 36 PM0 CBK CBK C 0 1 N N N 4.928 21.655 -11.330 -7.450 -0.754 -4.609 CBK PM0 37 PM0 OBL OBL O 0 1 N N N 4.250 20.229 -9.489 -7.235 0.311 -2.450 OBL PM0 38 PM0 CBM CBM C 0 1 N N R 3.477 19.944 -5.581 -5.523 3.472 -0.843 CBM PM0 39 PM0 OBN OBN O 0 1 N N N 2.367 20.719 -6.079 -6.332 3.930 -1.928 OBN PM0 40 PM0 CBO CBO C 0 1 N N R 4.170 20.612 -4.448 -4.072 3.906 -1.067 CBO PM0 41 PM0 CBP CBP C 0 1 N N N 3.160 20.867 -3.300 -3.994 5.434 -1.083 CBP PM0 42 PM0 OBQ OBQ O 0 1 N N N 5.295 19.877 -3.992 -3.256 3.398 -0.010 OBQ PM0 43 PM0 CBR CBR C 0 1 N N S 9.282 17.493 -5.088 -0.120 1.432 2.100 CBR PM0 44 PM0 CBS CBS C 0 1 N N N 8.648 16.812 -6.288 1.341 1.736 1.778 CBS PM0 45 PM0 CBT CBT C 0 1 Y N N 8.319 17.865 -7.331 1.809 0.972 0.568 CBT PM0 46 PM0 CBU CBU C 0 1 Y N N 9.162 19.042 -7.273 0.865 0.483 -0.423 CBU PM0 47 PM0 CBV CBV C 0 1 Y N N 8.166 17.168 -8.681 3.142 0.751 0.414 CBV PM0 48 PM0 CBW CBW C 0 1 Y N N 8.231 18.111 -9.881 3.629 0.049 -0.706 CBW PM0 49 PM0 CBX CBX C 0 1 Y N N 8.580 19.459 -9.729 2.724 -0.437 -1.683 CBX PM0 50 PM0 CBY CBY C 0 1 Y N N 8.810 20.048 -8.429 1.310 -0.220 -1.548 CBY PM0 51 PM0 OBZ OBZ O 0 1 N N N 9.606 21.191 -8.428 0.454 -0.688 -2.486 OBZ PM0 52 PM0 CCA CCA C 0 1 Y N N 7.947 17.553 -11.207 5.003 -0.175 -0.870 CCA PM0 53 PM0 CCB CCB C 0 1 Y N N 8.020 18.376 -12.314 5.460 -0.863 -1.974 CCB PM0 54 PM0 CCC CCC C 0 1 Y N N 8.367 19.764 -12.167 4.570 -1.343 -2.937 CCC PM0 55 PM0 CCD CCD C 0 1 N N N 8.437 20.629 -13.399 5.097 -2.092 -4.133 CCD PM0 56 PM0 CCE CCE C 0 1 Y N N 8.636 20.308 -10.878 3.216 -1.138 -2.802 CCE PM0 57 PM0 OCF OCF O 0 1 N N N 8.980 21.642 -10.734 2.358 -1.610 -3.742 OCF PM0 58 PM0 OCG OCG O 0 1 N N N 7.753 17.864 -13.625 6.793 -1.076 -2.128 OCG PM0 59 PM0 CCH CCH C 0 1 N N S 6.857 16.811 -13.631 7.654 -0.561 -1.110 CCH PM0 60 PM0 OCI OCI O 0 1 N N N 7.605 15.590 -13.594 7.586 0.867 -1.107 OCI PM0 61 PM0 CCJ CCJ C 0 1 N N R 6.744 14.471 -13.776 8.394 1.487 -0.104 CCJ PM0 62 PM0 CCK CCK C 0 1 N N N 7.476 13.195 -13.628 8.220 3.005 -0.176 CCK PM0 63 PM0 CCL CCL C 0 1 N N R 6.064 14.524 -15.107 9.863 1.128 -0.341 CCL PM0 64 PM0 OCM OCM O 0 1 N N N 5.288 13.334 -15.205 10.667 1.701 0.692 OCM PM0 65 PM0 CCN CCN C 0 1 N N R 5.272 15.750 -15.243 10.018 -0.396 -0.327 CCN PM0 66 PM0 CCO CCO C 0 1 N N N 6.040 16.923 -14.886 9.093 -1.001 -1.388 CCO PM0 67 PM0 OCP OCP O 0 1 N N N 4.805 16.002 -16.627 11.373 -0.741 -0.621 OCP PM0 68 PM0 CCQ CCQ C 0 1 N N S 3.703 15.243 -17.024 11.808 -1.958 -0.010 CCQ PM0 69 PM0 OCR OCR O 0 1 N N N 2.742 16.010 -17.762 11.812 -1.803 1.410 OCR PM0 70 PM0 CCS CCS C 0 1 N N R 1.790 15.116 -18.374 12.209 -2.976 2.124 CCS PM0 71 PM0 CCT CCT C 0 1 N N N 0.739 15.892 -19.076 12.149 -2.703 3.628 CCT PM0 72 PM0 CCU CCU C 0 1 N N S 1.157 14.200 -17.366 13.640 -3.352 1.730 CCU PM0 73 PM0 OCV OCV O 0 1 N N N 0.236 13.326 -17.996 14.018 -4.557 2.398 OCV PM0 74 PM0 CCW CCW C 0 1 N N R 2.179 13.490 -16.594 13.705 -3.565 0.214 CCW PM0 75 PM0 OCX OCX O 0 1 N N N 1.631 12.535 -15.636 15.052 -3.844 -0.172 OCX PM0 76 PM0 CCY CCY C 0 1 N N N 3.000 14.465 -15.936 13.223 -2.293 -0.490 CCY PM0 77 PM0 HAF HAF H 0 1 N N N 12.355 20.160 -0.351 0.429 6.090 -0.783 HAF PM0 78 PM0 HAFA HAFA H 0 0 N N N 12.651 18.689 -1.337 0.840 7.130 0.602 HAFA PM0 79 PM0 HAFB HAFB H 0 0 N N N 12.851 20.316 -2.070 1.518 5.488 0.490 HAFB PM0 80 PM0 H4 H4 H 0 1 N N N 12.501 16.718 -3.482 -0.524 5.681 3.364 H4 PM0 81 PM0 HAI HAI H 0 1 N N N 10.973 18.191 -5.510 0.056 2.250 4.084 HAI PM0 82 PM0 HAK HAK H 0 1 N N N 12.976 15.437 -6.100 -3.277 1.996 5.147 HAK PM0 83 PM0 HAKA HAKA H 0 0 N N N 12.607 17.114 -6.628 -1.579 1.690 5.585 HAKA PM0 84 PM0 HAKB HAKB H 0 0 N N N 13.262 16.815 -4.982 -2.108 3.338 5.170 HAKB PM0 85 PM0 HAP HAP H 0 1 N N N 6.726 20.428 -5.363 -2.872 1.554 -0.860 HAP PM0 86 PM0 HAQ HAQ H 0 1 N N N 6.211 18.855 -7.051 -4.649 0.370 0.373 HAQ PM0 87 PM0 HAQA HAQA H 0 0 N N N 5.131 17.920 -5.932 -5.003 1.844 1.307 HAQA PM0 88 PM0 HAR HAR H 0 1 N N N 4.809 20.574 -7.105 -5.264 1.518 -1.719 HAR PM0 89 PM0 HAT HAT H 0 1 N N N 5.164 18.508 -8.887 -6.546 -0.491 -0.675 HAT PM0 90 PM0 HAU HAU H 0 1 N N N 3.247 17.031 -9.488 -8.681 -0.228 0.529 HAU PM0 91 PM0 HAUA HAUA H 0 0 N N N 2.338 18.471 -10.045 -9.382 0.624 -0.868 HAUA PM0 92 PM0 HAV HAV H 0 1 N N N 5.000 17.583 -10.900 -8.367 -2.257 -0.834 HAV PM0 93 PM0 HAX HAX H 0 1 N N N 1.603 17.873 -11.598 -9.975 -2.048 1.199 HAX PM0 94 PM0 HAY HAY H 0 1 N N N 1.427 17.513 -13.893 -12.417 -1.813 0.947 HAY PM0 95 PM0 HAYA HAYA H 0 0 N N N 1.943 15.782 -13.732 -12.469 -3.279 -0.062 HAYA PM0 96 PM0 HBA HBA H 0 1 N N N -1.476 15.140 -14.452 -13.986 -4.437 1.517 HBA PM0 97 PM0 HBAA HBAA H 0 0 N N N -0.283 16.144 -15.344 -13.580 -4.530 3.247 HBAA PM0 98 PM0 HBAB HBAB H 0 0 N N N 0.222 14.579 -14.621 -14.029 -2.968 2.521 HBAB PM0 99 PM0 HOBB HOBB H 0 0 N N N -1.711 17.173 -12.987 -11.830 -2.111 3.324 HOBB PM0 100 PM0 HBC HBC H 0 1 N N N 0.047 14.323 -12.312 -11.828 -5.516 0.969 HBC PM0 101 PM0 HOBD HOBD H 0 0 N N N -2.015 14.728 -11.212 -10.901 -6.616 2.877 HOBD PM0 102 PM0 HBE HBE H 0 1 N N N -0.176 16.755 -10.580 -9.362 -4.184 2.183 HBE PM0 103 PM0 HBF HBF H 0 1 N N N 0.489 15.253 -8.784 -9.678 -6.514 0.237 HBF PM0 104 PM0 HBFA HBFA H 0 0 N N N -1.083 14.803 -9.527 -8.133 -5.806 0.767 HBFA PM0 105 PM0 HBFB HBFB H 0 0 N N N 0.400 13.869 -9.924 -9.177 -6.645 1.940 HBFB PM0 106 PM0 HBH HBH H 0 1 N N N 4.813 19.224 -12.590 -9.170 -2.336 -3.162 HBH PM0 107 PM0 HOBI HOBI H 0 0 N N N 3.033 20.710 -12.447 -9.890 -0.276 -4.135 HOBI PM0 108 PM0 HBJ HBJ H 0 1 N N N 5.894 19.862 -10.622 -6.823 -1.688 -2.771 HBJ PM0 109 PM0 HBK HBK H 0 1 N N N 5.442 22.317 -10.617 -8.164 0.005 -4.929 HBK PM0 110 PM0 HBKA HBKA H 0 0 N N N 5.480 21.642 -12.281 -6.442 -0.441 -4.881 HBKA PM0 111 PM0 HBKB HBKB H 0 0 N N N 3.907 22.025 -11.503 -7.681 -1.700 -5.098 HBKB PM0 112 PM0 HBM HBM H 0 1 N N N 3.086 18.998 -5.179 -5.891 3.898 0.091 HBM PM0 113 PM0 HOBN HOBN H 0 0 N N N 1.768 20.910 -5.366 -6.339 4.891 -2.035 HOBN PM0 114 PM0 HBO HBO H 0 1 N N N 4.560 21.576 -4.808 -3.719 3.514 -2.021 HBO PM0 115 PM0 HBP HBP H 0 1 N N N 3.674 21.361 -2.462 -4.347 5.826 -0.130 HBP PM0 116 PM0 HBPA HBPA H 0 0 N N N 2.347 21.513 -3.664 -2.961 5.743 -1.243 HBPA PM0 117 PM0 HBPB HBPB H 0 0 N N N 2.742 19.908 -2.959 -4.617 5.822 -1.889 HBPB PM0 118 PM0 HBR HBR H 0 1 N N N 9.014 16.756 -4.316 -0.235 0.394 2.413 HBR PM0 119 PM0 HBS HBS H 0 1 N N N 9.349 16.078 -6.711 1.450 2.804 1.588 HBS PM0 120 PM0 HBSA HBSA H 0 0 N N N 7.727 16.297 -5.978 1.959 1.461 2.632 HBSA PM0 121 PM0 HBV HBV H 0 1 N N N 8.024 16.102 -8.779 3.834 1.117 1.158 HBV PM0 122 PM0 HOBZ HOBZ H 0 0 N N N 9.945 21.341 -7.553 0.132 -1.583 -2.312 HOBZ PM0 123 PM0 HCA HCA H 0 1 N N N 7.684 16.511 -11.317 5.703 0.191 -0.133 HCA PM0 124 PM0 HCD HCD H 0 1 N N N 7.451 21.078 -13.589 5.142 -3.157 -3.904 HCD PM0 125 PM0 HCDA HCDA H 0 0 N N N 9.179 21.426 -13.245 4.435 -1.931 -4.984 HCDA PM0 126 PM0 HCDB HCDB H 0 0 N N N 8.732 20.014 -14.262 6.096 -1.731 -4.377 HCDB PM0 127 PM0 HOCF HOCF H 0 0 N N N 9.124 21.835 -9.815 2.039 -2.506 -3.569 HOCF PM0 128 PM0 HCH HCH H 0 1 N N N 6.182 16.829 -12.763 7.338 -0.942 -0.139 HCH PM0 129 PM0 HCJ HCJ H 0 1 N N N 5.977 14.520 -12.989 8.087 1.132 0.880 HCJ PM0 130 PM0 HCK HCK H 0 1 N N N 6.782 12.354 -13.775 7.174 3.260 -0.008 HCK PM0 131 PM0 HCKA HCKA H 0 0 N N N 8.278 13.143 -14.379 8.837 3.478 0.588 HCKA PM0 132 PM0 HCKB HCKB H 0 0 N N N 7.913 13.138 -12.620 8.527 3.359 -1.160 HCKB PM0 133 PM0 HCL HCL H 0 1 N N N 6.783 14.564 -15.938 10.181 1.518 -1.308 HCL PM0 134 PM0 HOCM HOCM H 0 0 N N N 4.833 13.320 -16.039 10.613 2.665 0.744 HOCM PM0 135 PM0 HCN HCN H 0 1 N N N 4.417 15.587 -14.571 9.747 -0.780 0.656 HCN PM0 136 PM0 HCO HCO H 0 1 N N N 6.735 17.127 -15.714 9.156 -2.089 -1.347 HCO PM0 137 PM0 HCOA HCOA H 0 0 N N N 5.330 17.751 -14.744 9.396 -0.655 -2.376 HCOA PM0 138 PM0 HCQ HCQ H 0 1 N N N 4.165 14.490 -17.679 11.130 -2.766 -0.286 HCQ PM0 139 PM0 HCS HCS H 0 1 N N N 2.337 14.495 -19.098 11.536 -3.797 1.876 HCS PM0 140 PM0 HCT HCT H 0 1 N N N 0.019 15.201 -19.538 11.130 -2.434 3.908 HCT PM0 141 PM0 HCTA HCTA H 0 0 N N N 0.216 16.537 -18.354 12.451 -3.598 4.172 HCTA PM0 142 PM0 HCTB HCTB H 0 0 N N N 1.202 16.514 -19.856 12.822 -1.882 3.875 HCTB PM0 143 PM0 HCU HCU H 0 1 N N N 0.583 14.801 -16.646 14.319 -2.548 2.014 HCU PM0 144 PM0 HOCV HOCV H 0 0 N N N -0.155 12.754 -17.345 13.995 -4.495 3.363 HOCV PM0 145 PM0 HCW HCW H 0 1 N N N 2.774 12.884 -17.293 13.063 -4.401 -0.064 HCW PM0 146 PM0 HOCX HOCX H 0 0 N N N 2.342 12.110 -15.170 15.167 -3.990 -1.121 HOCX PM0 147 PM0 HCY HCY H 0 1 N N N 3.734 13.971 -15.282 13.213 -2.454 -1.568 HCY PM0 148 PM0 HCYA HCYA H 0 0 N N N 2.382 15.136 -15.322 13.893 -1.467 -0.251 HCYA PM0 149 # # 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 PM0 CAB OAA DOUB N N 1 PM0 CAB CAC SING N N 2 PM0 CAC CAD SING N N 3 PM0 CAD CAF SING N N 4 PM0 CAD OAE DOUB N N 5 PM0 CAG CAC DOUB N N 6 PM0 CAG OAH SING N N 7 PM0 CAI CAG SING N N 8 PM0 OAJ CAI SING N N 9 PM0 CAK OAJ SING N N 10 PM0 CAL CAB SING N N 11 PM0 CAL OAO SING N N 12 PM0 CAM CAL SING N N 13 PM0 CAM OAN DOUB N N 14 PM0 CAP OAO SING N N 15 PM0 CAP OBQ SING N N 16 PM0 CAQ CAP SING N N 17 PM0 CAR CAQ SING N N 18 PM0 CAR CBM SING N N 19 PM0 OAS CAR SING N N 20 PM0 CAT OAS SING N N 21 PM0 CAU CAT SING N N 22 PM0 CAV CAU SING N N 23 PM0 OAW CAV SING N N 24 PM0 OAW CAX SING N N 25 PM0 CAX OBG SING N N 26 PM0 CAY CAX SING N N 27 PM0 CAY CAZ SING N N 28 PM0 CAZ OBB SING N N 29 PM0 CAZ CBC SING N N 30 PM0 CBA CAZ SING N N 31 PM0 CBC OBD SING N N 32 PM0 CBC CBE SING N N 33 PM0 CBE CBF SING N N 34 PM0 OBG CBE SING N N 35 PM0 CBH CAV SING N N 36 PM0 CBH CBJ SING N N 37 PM0 OBI CBH SING N N 38 PM0 CBJ OBL SING N N 39 PM0 CBK CBJ SING N N 40 PM0 OBL CAT SING N N 41 PM0 CBM CBO SING N N 42 PM0 OBN CBM SING N N 43 PM0 CBO OBQ SING N N 44 PM0 CBO CBP SING N N 45 PM0 CBR CAI SING N N 46 PM0 CBR CAL SING N N 47 PM0 CBS CBR SING N N 48 PM0 CBT CBS SING N N 49 PM0 CBT CBU DOUB Y N 50 PM0 CBU CAM SING N N 51 PM0 CBV CBT SING Y N 52 PM0 CBW CBV DOUB Y N 53 PM0 CBW CBX SING Y N 54 PM0 CBX CBY DOUB Y N 55 PM0 CBY CBU SING Y N 56 PM0 CBY OBZ SING N N 57 PM0 CCA CBW SING Y N 58 PM0 CCB CCA DOUB Y N 59 PM0 CCB CCC SING Y N 60 PM0 CCC CCE DOUB Y N 61 PM0 CCD CCC SING N N 62 PM0 CCE CBX SING Y N 63 PM0 CCE OCF SING N N 64 PM0 OCG CCB SING N N 65 PM0 CCH OCG SING N N 66 PM0 CCH OCI SING N N 67 PM0 CCJ OCI SING N N 68 PM0 CCJ CCK SING N N 69 PM0 CCL CCJ SING N N 70 PM0 OCM CCL SING N N 71 PM0 CCN CCL SING N N 72 PM0 CCN CCO SING N N 73 PM0 CCO CCH SING N N 74 PM0 OCP CCN SING N N 75 PM0 CCQ OCP SING N N 76 PM0 CCQ CCY SING N N 77 PM0 OCR CCQ SING N N 78 PM0 CCS OCR SING N N 79 PM0 CCS CCU SING N N 80 PM0 CCT CCS SING N N 81 PM0 CCU CCW SING N N 82 PM0 OCV CCU SING N N 83 PM0 CCW CCY SING N N 84 PM0 CCW OCX SING N N 85 PM0 CAF HAF SING N N 86 PM0 CAF HAFA SING N N 87 PM0 CAF HAFB SING N N 88 PM0 OAH H4 SING N N 89 PM0 CAI HAI SING N N 90 PM0 CAK HAK SING N N 91 PM0 CAK HAKA SING N N 92 PM0 CAK HAKB SING N N 93 PM0 CAP HAP SING N N 94 PM0 CAQ HAQ SING N N 95 PM0 CAQ HAQA SING N N 96 PM0 CAR HAR SING N N 97 PM0 CAT HAT SING N N 98 PM0 CAU HAU SING N N 99 PM0 CAU HAUA SING N N 100 PM0 CAV HAV SING N N 101 PM0 CAX HAX SING N N 102 PM0 CAY HAY SING N N 103 PM0 CAY HAYA SING N N 104 PM0 CBA HBA SING N N 105 PM0 CBA HBAA SING N N 106 PM0 CBA HBAB SING N N 107 PM0 OBB HOBB SING N N 108 PM0 CBC HBC SING N N 109 PM0 OBD HOBD SING N N 110 PM0 CBE HBE SING N N 111 PM0 CBF HBF SING N N 112 PM0 CBF HBFA SING N N 113 PM0 CBF HBFB SING N N 114 PM0 CBH HBH SING N N 115 PM0 OBI HOBI SING N N 116 PM0 CBJ HBJ SING N N 117 PM0 CBK HBK SING N N 118 PM0 CBK HBKA SING N N 119 PM0 CBK HBKB SING N N 120 PM0 CBM HBM SING N N 121 PM0 OBN HOBN SING N N 122 PM0 CBO HBO SING N N 123 PM0 CBP HBP SING N N 124 PM0 CBP HBPA SING N N 125 PM0 CBP HBPB SING N N 126 PM0 CBR HBR SING N N 127 PM0 CBS HBS SING N N 128 PM0 CBS HBSA SING N N 129 PM0 CBV HBV SING N N 130 PM0 OBZ HOBZ SING N N 131 PM0 CCA HCA SING N N 132 PM0 CCD HCD SING N N 133 PM0 CCD HCDA SING N N 134 PM0 CCD HCDB SING N N 135 PM0 OCF HOCF SING N N 136 PM0 CCH HCH SING N N 137 PM0 CCJ HCJ SING N N 138 PM0 CCK HCK SING N N 139 PM0 CCK HCKA SING N N 140 PM0 CCK HCKB SING N N 141 PM0 CCL HCL SING N N 142 PM0 OCM HOCM SING N N 143 PM0 CCN HCN SING N N 144 PM0 CCO HCO SING N N 145 PM0 CCO HCOA SING N N 146 PM0 CCQ HCQ SING N N 147 PM0 CCS HCS SING N N 148 PM0 CCT HCT SING N N 149 PM0 CCT HCTA SING N N 150 PM0 CCT HCTB SING N N 151 PM0 CCU HCU SING N N 152 PM0 OCV HOCV SING N N 153 PM0 CCW HCW SING N N 154 PM0 OCX HOCX SING N N 155 PM0 CCY HCY SING N N 156 PM0 CCY HCYA SING N N 157 # # 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 PM0 SMILES ACDLabs 12.01 "O=C8c4c(cc3cc(OC2OC(C)C(O)C(OC1OC(C)C(O)C(O)C1)C2)c(c(O)c3c4O)C)CC9C8(OC7OC(C(O)C(OC6OC(C)C(O)C(OC5OC(C)C(O)C(O)(C)C5)C6)C7)C)C(=O)C(C(=O)C)=C(O)C9OC" PM0 SMILES_CANONICAL CACTVS 3.370 "CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]7C[C@@H](O[C@H]8C[C@@H](O[C@H]9C[C@](C)(O)[C@H](O)[C@@H](C)O9)[C@@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)C(=O)C(=C1O)C(C)=O" PM0 SMILES CACTVS 3.370 "CO[CH]1[CH]2Cc3cc4cc(O[CH]5C[CH](O[CH]6C[CH](O)[CH](O)[CH](C)O6)[CH](O)[CH](C)O5)c(C)c(O)c4c(O)c3C(=O)[C]2(O[CH]7C[CH](O[CH]8C[CH](O[CH]9C[C](C)(O)[CH](O)[CH](C)O9)[CH](O)[CH](C)O8)[CH](O)[CH](C)O7)C(=O)C(=C1O)C(C)=O" PM0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@]4([C@@H](C3)[C@@H](C(=C(C4=O)C(=O)C)O)OC)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O)(C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O)O" PM0 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C4(C(C3)C(C(=C(C4=O)C(=O)C)O)OC)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)OC8CC(C(C(O8)C)O)OC9CC(C(C(O9)C)O)O" PM0 InChI InChI 1.03 "InChI=1S/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,42-,43-,44+,45-,48+,49-,52+,53-/m1/s1" PM0 InChIKey InChI 1.03 HCTADUCAPFYREF-OFWAWROCSA-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 PM0 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,4aS,12aS)-3-acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranoside" PM0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4S,4aS,12aS)-12a-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyl-oxan-2-yl]oxy-5-hydroxy-6-methyl-oxan-2-yl]oxy-5-hydroxy-6-methyl-oxan-2-yl]oxy-8-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-5-hydroxy-6-methyl-oxan-2-yl]oxy-2-ethanoyl-3,10,11-trihydroxy-4-methoxy-9-methyl-4a,5-dihydro-4H-tetracene-1,12-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 PM0 "Create component" 2010-12-06 RCSB PM0 "Modify aromatic_flag" 2011-06-04 RCSB PM0 "Modify descriptor" 2011-06-04 RCSB PM0 "Initial release" 2013-10-09 RCSB PM0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PM0 _pdbx_chem_comp_synonyms.name "(1S,4aS,12aS)-3-acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranoside" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##