data_DI0 # _chem_comp.id DI0 _chem_comp.name Dirithromycin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H78 N2 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethy l-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7 -yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-29 _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 835.074 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DI0 _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 6OF1 _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 DI0 CCB C1 C 0 1 N N N 72.499 -55.081 -2.898 72.499 -55.081 -2.898 CCB DI0 1 DI0 OBK O1 O 0 1 N N N 73.083 -54.369 -3.962 73.083 -54.369 -3.962 OBK DI0 2 DI0 CAN C2 C 0 1 N N R 72.373 -53.386 -4.565 72.373 -53.386 -4.565 CAN DI0 3 DI0 CBQ C3 C 0 1 N N N 72.454 -52.315 -3.574 72.454 -52.315 -3.574 CBQ DI0 4 DI0 CAT C4 C 0 1 N N N 70.917 -53.639 -4.766 70.917 -53.639 -4.766 CAT DI0 5 DI0 CAX C5 C 0 1 N N S 73.090 -52.976 -5.804 73.090 -52.976 -5.804 CAX DI0 6 DI0 OBL O2 O 0 1 N N N 74.434 -53.137 -5.608 74.434 -53.137 -5.608 OBL DI0 7 DI0 CAZ C6 C 0 1 N N S 72.768 -53.872 -6.905 72.768 -53.872 -6.905 CAZ DI0 8 DI0 CBU C7 C 0 1 N N N 73.386 -53.225 -8.098 73.386 -53.225 -8.098 CBU DI0 9 DI0 OAV O3 O 0 1 N N N 71.389 -53.871 -7.099 71.389 -53.871 -7.099 OAV DI0 10 DI0 CAR C8 C 0 1 N N R 70.550 -54.221 -6.078 70.550 -54.221 -6.078 CAR DI0 11 DI0 OAY O4 O 0 1 N N N 70.820 -55.498 -5.975 70.820 -55.498 -5.975 OAY DI0 12 DI0 CAC C9 C 0 1 N N S 69.944 -56.413 -6.615 69.944 -56.413 -6.615 CAC DI0 13 DI0 CAJ C10 C 0 1 N N S 70.676 -57.659 -6.959 70.676 -57.659 -6.959 CAJ DI0 14 DI0 CBP C11 C 0 1 N N N 71.408 -58.102 -5.729 71.408 -58.102 -5.729 CBP DI0 15 DI0 CAF C12 C 0 1 N N R 68.743 -56.799 -5.781 68.743 -56.799 -5.781 CAF DI0 16 DI0 CBN C13 C 0 1 N N N 68.505 -55.849 -4.634 68.505 -55.849 -4.634 CBN DI0 17 DI0 CAE C14 C 0 1 N N N 67.637 -56.823 -6.588 67.637 -56.823 -6.588 CAE DI0 18 DI0 OBF O5 O 0 1 N N N 67.077 -55.806 -6.915 67.077 -55.806 -6.915 OBF DI0 19 DI0 OAL O6 O 0 1 N N N 67.244 -58.044 -6.995 67.244 -58.044 -6.995 OAL DI0 20 DI0 CAW C15 C 0 1 N N R 66.094 -58.172 -7.773 66.094 -58.172 -7.773 CAW DI0 21 DI0 CBT C16 C 0 1 N N N 65.021 -58.666 -6.866 65.021 -58.666 -6.866 CBT DI0 22 DI0 CCF C17 C 0 1 N N N 64.238 -57.500 -6.320 64.238 -57.500 -6.320 CCF DI0 23 DI0 CAD C18 C 0 1 N N R 66.313 -59.221 -8.819 66.313 -59.221 -8.819 CAD DI0 24 DI0 CBM C19 C 0 1 N N N 66.838 -60.464 -8.123 66.838 -60.464 -8.123 CBM DI0 25 DI0 OBH O7 O 0 1 N N N 65.149 -59.543 -9.442 65.149 -59.543 -9.442 OBH DI0 26 DI0 CAA C20 C 0 1 N N R 67.272 -58.732 -9.854 67.272 -58.732 -9.854 CAA DI0 27 DI0 CAI C21 C 0 1 N N S 68.042 -59.808 -10.620 68.042 -59.808 -10.620 CAI DI0 28 DI0 CBO C22 C 0 1 N N N 67.126 -60.459 -11.635 67.126 -60.459 -11.635 CBO DI0 29 DI0 OAS O8 O 0 1 N N N 66.731 -57.918 -10.843 66.731 -57.918 -10.843 OAS DI0 30 DI0 CBA C23 C 0 1 N N R 67.802 -57.141 -11.521 67.802 -57.141 -11.521 CBA DI0 31 DI0 CBS C24 C 0 1 N N N 67.641 -56.928 -12.995 67.641 -56.928 -12.995 CBS DI0 32 DI0 OBW O9 O 0 1 N N N 68.925 -56.534 -13.393 68.925 -56.534 -13.393 OBW DI0 33 DI0 CCD C25 C 0 1 N N N 69.603 -57.560 -14.111 69.603 -57.560 -14.111 CCD DI0 34 DI0 CCC C26 C 0 1 N N N 70.941 -57.040 -14.601 70.941 -57.040 -14.601 CCC DI0 35 DI0 OBX O10 O 0 1 N N N 70.729 -55.986 -15.505 70.729 -55.986 -15.505 OBX DI0 36 DI0 CCE C27 C 0 1 N N N 70.512 -54.817 -14.748 70.512 -54.817 -14.748 CCE DI0 37 DI0 NAQ N1 N 0 1 N N N 69.168 -57.660 -11.421 69.168 -57.660 -11.421 NAQ DI0 38 DI0 CAK C28 C 0 1 N N S 69.165 -59.133 -11.414 69.165 -59.133 -11.414 CAK DI0 39 DI0 CBB C29 C 0 1 N N R 70.481 -59.495 -10.929 70.481 -59.495 -10.929 CBB DI0 40 DI0 CBV C30 C 0 1 N N N 70.624 -60.965 -10.933 70.624 -60.965 -10.933 CBV DI0 41 DI0 CBC C31 C 0 1 N N N 70.613 -59.004 -9.541 70.613 -59.004 -9.541 CBC DI0 42 DI0 CAP C32 C 0 1 N N R 70.982 -57.568 -9.387 70.982 -57.568 -9.387 CAP DI0 43 DI0 CBR C33 C 0 1 N N N 71.934 -57.102 -10.448 71.934 -57.102 -10.448 CBR DI0 44 DI0 OBJ O11 O 0 1 N N N 69.894 -56.793 -9.568 69.894 -56.793 -9.568 OBJ DI0 45 DI0 CAH C34 C 0 1 N N R 71.616 -57.345 -8.081 71.616 -57.345 -8.081 CAH DI0 46 DI0 OAM O12 O 0 1 N N N 72.715 -58.136 -8.080 72.715 -58.136 -8.080 OAM DI0 47 DI0 CAB C35 C 0 1 N N S 73.787 -57.664 -7.479 73.787 -57.664 -7.479 CAB DI0 48 DI0 CAG C36 C 0 1 N N R 74.718 -58.804 -7.343 74.718 -58.804 -7.343 CAG DI0 49 DI0 OBI O13 O 0 1 N N N 74.355 -59.523 -6.248 74.355 -59.523 -6.248 OBI DI0 50 DI0 OAU O14 O 0 1 N N N 74.241 -56.879 -8.516 74.241 -56.879 -8.516 OAU DI0 51 DI0 CBG C37 C 0 1 N N R 75.442 -56.258 -8.331 75.442 -56.258 -8.331 CBG DI0 52 DI0 CCA C38 C 0 1 N N N 75.714 -55.509 -9.564 75.714 -55.509 -9.564 CCA DI0 53 DI0 CBD C39 C 0 1 N N N 76.469 -57.283 -8.287 76.469 -57.283 -8.287 CBD DI0 54 DI0 CAO C40 C 0 1 N N S 76.152 -58.256 -7.197 76.152 -58.256 -7.197 CAO DI0 55 DI0 NBE N2 N 0 1 N N N 77.212 -59.234 -7.207 77.212 -59.234 -7.207 NBE DI0 56 DI0 CBZ C41 C 0 1 N N N 78.241 -58.590 -6.475 78.241 -58.590 -6.475 CBZ DI0 57 DI0 CBY C42 C 0 1 N N N 76.949 -60.261 -6.273 76.949 -60.261 -6.273 CBY DI0 58 DI0 H1 H1 H 0 1 N N N 73.208 -55.836 -2.528 73.208 -55.836 -2.528 H1 DI0 59 DI0 H2 H2 H 0 1 N N N 72.248 -54.384 -2.085 72.248 -54.384 -2.085 H2 DI0 60 DI0 H3 H3 H 0 1 N N N 71.583 -55.579 -3.249 71.583 -55.579 -3.249 H3 DI0 61 DI0 H4 H4 H 0 1 N N N 71.924 -52.620 -2.660 71.924 -52.620 -2.660 H4 DI0 62 DI0 H5 H5 H 0 1 N N N 73.509 -52.115 -3.336 73.509 -52.115 -3.336 H5 DI0 63 DI0 H6 H6 H 0 1 N N N 71.990 -51.404 -3.980 71.990 -51.404 -3.980 H6 DI0 64 DI0 H7 H7 H 0 1 N N N 70.388 -52.681 -4.660 70.388 -52.681 -4.660 H7 DI0 65 DI0 H8 H8 H 0 1 N N N 70.581 -54.332 -3.981 70.581 -54.332 -3.981 H8 DI0 66 DI0 H9 H9 H 0 1 N N N 72.834 -51.938 -6.063 72.834 -51.938 -6.063 H9 DI0 67 DI0 H10 H10 H 0 1 N N N 74.720 -52.577 -4.896 74.720 -52.577 -4.896 H10 DI0 68 DI0 H11 H11 H 0 1 N N N 73.175 -54.881 -6.743 73.175 -54.881 -6.743 H11 DI0 69 DI0 H12 H12 H 0 1 N N N 74.480 -53.207 -7.981 74.480 -53.207 -7.981 H12 DI0 70 DI0 H13 H13 H 0 1 N N N 73.123 -53.795 -9.001 73.123 -53.795 -9.001 H13 DI0 71 DI0 H14 H14 H 0 1 N N N 73.011 -52.195 -8.192 73.011 -52.195 -8.192 H14 DI0 72 DI0 H15 H15 H 0 1 N N N 69.495 -54.014 -6.312 69.495 -54.014 -6.312 H15 DI0 73 DI0 H16 H16 H 0 1 N N N 69.575 -55.963 -7.549 69.575 -55.963 -7.549 H16 DI0 74 DI0 H17 H17 H 0 1 N N N 69.966 -58.439 -7.273 69.966 -58.439 -7.273 H17 DI0 75 DI0 H18 H18 H 0 1 N N N 70.684 -58.322 -4.930 70.684 -58.322 -4.930 H18 DI0 76 DI0 H19 H19 H 0 1 N N N 71.991 -59.007 -5.955 71.991 -59.007 -5.955 H19 DI0 77 DI0 H20 H20 H 0 1 N N N 72.087 -57.302 -5.398 72.087 -57.302 -5.398 H20 DI0 78 DI0 H21 H21 H 0 1 N N N 68.926 -57.800 -5.363 68.926 -57.800 -5.363 H21 DI0 79 DI0 H22 H22 H 0 1 N N N 67.623 -56.176 -4.063 67.623 -56.176 -4.063 H22 DI0 80 DI0 H23 H23 H 0 1 N N N 69.386 -55.842 -3.975 69.386 -55.842 -3.975 H23 DI0 81 DI0 H24 H24 H 0 1 N N N 68.333 -54.836 -5.027 68.332 -54.836 -5.027 H24 DI0 82 DI0 H25 H25 H 0 1 N N N 65.800 -57.219 -8.238 65.800 -57.219 -8.238 H25 DI0 83 DI0 H26 H26 H 0 1 N N N 64.346 -59.329 -7.426 64.346 -59.329 -7.426 H26 DI0 84 DI0 H27 H27 H 0 1 N N N 65.475 -59.223 -6.033 65.475 -59.223 -6.033 H27 DI0 85 DI0 H28 H28 H 0 1 N N N 63.447 -57.870 -5.651 63.447 -57.870 -5.651 H28 DI0 86 DI0 H29 H29 H 0 1 N N N 64.912 -56.836 -5.759 64.912 -56.836 -5.759 H29 DI0 87 DI0 H30 H30 H 0 1 N N N 63.783 -56.942 -7.152 63.783 -56.942 -7.152 H30 DI0 88 DI0 H31 H31 H 0 1 N N N 66.110 -60.798 -7.369 66.110 -60.798 -7.369 H31 DI0 89 DI0 H32 H32 H 0 1 N N N 66.990 -61.263 -8.864 66.990 -61.263 -8.864 H32 DI0 90 DI0 H33 H33 H 0 1 N N N 67.795 -60.233 -7.632 67.795 -60.233 -7.632 H33 DI0 91 DI0 H34 H34 H 0 1 N N N 64.523 -59.857 -8.801 64.522 -59.857 -8.801 H34 DI0 92 DI0 H35 H35 H 0 1 N N N 68.030 -58.143 -9.318 68.031 -58.143 -9.318 H35 DI0 93 DI0 H36 H36 H 0 1 N N N 68.454 -60.557 -9.928 68.454 -60.557 -9.928 H36 DI0 94 DI0 H37 H37 H 0 1 N N N 66.298 -60.961 -11.113 66.298 -60.961 -11.113 H37 DI0 95 DI0 H38 H38 H 0 1 N N N 66.722 -59.690 -12.310 66.722 -59.690 -12.310 H38 DI0 96 DI0 H39 H39 H 0 1 N N N 67.693 -61.199 -12.219 67.693 -61.199 -12.219 H39 DI0 97 DI0 H40 H40 H 0 1 N N N 67.806 -56.142 -11.060 67.806 -56.142 -11.060 H40 DI0 98 DI0 H41 H41 H 0 1 N N N 66.902 -56.140 -13.203 66.902 -56.140 -13.203 H41 DI0 99 DI0 H42 H42 H 0 1 N N N 67.338 -57.857 -13.499 67.338 -57.857 -13.499 H42 DI0 100 DI0 H43 H43 H 0 1 N N N 68.993 -57.868 -14.972 68.993 -57.868 -14.972 H43 DI0 101 DI0 H44 H44 H 0 1 N N N 69.766 -58.423 -13.449 69.766 -58.423 -13.449 H44 DI0 102 DI0 H45 H45 H 0 1 N N N 71.488 -57.851 -15.104 71.488 -57.851 -15.104 H45 DI0 103 DI0 H46 H46 H 0 1 N N N 71.529 -56.677 -13.745 71.529 -56.677 -13.745 H46 DI0 104 DI0 H47 H47 H 0 1 N N N 70.342 -53.967 -15.425 70.342 -53.967 -15.425 H47 DI0 105 DI0 H48 H48 H 0 1 N N N 69.631 -54.955 -14.105 69.631 -54.955 -14.105 H48 DI0 106 DI0 H49 H49 H 0 1 N N N 71.394 -54.616 -14.123 71.395 -54.616 -14.123 H49 DI0 107 DI0 H50 H50 H 0 1 N N N 69.700 -57.336 -12.203 69.700 -57.336 -12.203 H50 DI0 108 DI0 H52 H52 H 0 1 N N N 69.077 -59.475 -12.456 69.077 -59.475 -12.456 H52 DI0 109 DI0 H53 H53 H 0 1 N N N 71.259 -59.042 -11.561 71.259 -59.042 -11.561 H53 DI0 110 DI0 H54 H54 H 0 1 N N N 71.624 -61.238 -10.564 71.624 -61.238 -10.564 H54 DI0 111 DI0 H55 H55 H 0 1 N N N 69.859 -61.409 -10.280 69.859 -61.410 -10.280 H55 DI0 112 DI0 H56 H56 H 0 1 N N N 70.496 -61.343 -11.958 70.496 -61.343 -11.958 H56 DI0 113 DI0 H57 H57 H 0 1 N N N 69.648 -59.159 -9.036 69.648 -59.159 -9.036 H57 DI0 114 DI0 H58 H58 H 0 1 N N N 71.388 -59.606 -9.044 71.388 -59.606 -9.044 H58 DI0 115 DI0 H59 H59 H 0 1 N N N 72.867 -57.681 -10.384 72.867 -57.681 -10.384 H59 DI0 116 DI0 H60 H60 H 0 1 N N N 71.479 -57.248 -11.439 71.479 -57.248 -11.439 H60 DI0 117 DI0 H61 H61 H 0 1 N N N 72.154 -56.035 -10.300 72.154 -56.035 -10.300 H61 DI0 118 DI0 H62 H62 H 0 1 N N N 69.230 -57.024 -8.929 69.230 -57.024 -8.929 H62 DI0 119 DI0 H63 H63 H 0 1 N N N 71.905 -56.287 -8.005 71.906 -56.286 -8.005 H63 DI0 120 DI0 H64 H64 H 0 1 N N N 73.617 -57.129 -6.533 73.617 -57.130 -6.533 H64 DI0 121 DI0 H65 H65 H 0 1 N N N 74.672 -59.420 -8.253 74.672 -59.421 -8.253 H65 DI0 122 DI0 H66 H66 H 0 1 N N N 74.943 -60.262 -6.144 74.943 -60.262 -6.144 H66 DI0 123 DI0 H67 H67 H 0 1 N N N 75.469 -55.608 -7.444 75.469 -55.608 -7.444 H67 DI0 124 DI0 H68 H68 H 0 1 N N N 76.677 -54.985 -9.471 76.677 -54.985 -9.471 H68 DI0 125 DI0 H69 H69 H 0 1 N N N 75.757 -56.206 -10.414 75.757 -56.206 -10.414 H69 DI0 126 DI0 H70 H70 H 0 1 N N N 74.912 -54.775 -9.731 74.912 -54.775 -9.731 H70 DI0 127 DI0 H71 H71 H 0 1 N N N 76.503 -57.811 -9.252 76.503 -57.811 -9.252 H71 DI0 128 DI0 H72 H72 H 0 1 N N N 77.445 -56.816 -8.090 77.445 -56.816 -8.090 H72 DI0 129 DI0 H73 H73 H 0 1 N N N 76.194 -57.711 -6.242 76.194 -57.711 -6.242 H73 DI0 130 DI0 H75 H75 H 0 1 N N N 79.118 -59.251 -6.415 79.118 -59.251 -6.415 H75 DI0 131 DI0 H76 H76 H 0 1 N N N 78.521 -57.655 -6.982 78.521 -57.655 -6.982 H76 DI0 132 DI0 H77 H77 H 0 1 N N N 77.882 -58.363 -5.460 77.882 -58.363 -5.460 H77 DI0 133 DI0 H78 H78 H 0 1 N N N 77.767 -60.996 -6.295 77.767 -60.996 -6.295 H78 DI0 134 DI0 H79 H79 H 0 1 N N N 76.872 -59.828 -5.265 76.872 -59.828 -5.265 H79 DI0 135 DI0 H80 H80 H 0 1 N N N 76.002 -60.758 -6.532 76.003 -60.758 -6.532 H80 DI0 136 # # 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 DI0 OBX CCE SING N N 1 DI0 OBX CCC SING N N 2 DI0 CCC CCD SING N N 3 DI0 CCD OBW SING N N 4 DI0 OBW CBS SING N N 5 DI0 CBS CBA SING N N 6 DI0 CBO CAI SING N N 7 DI0 CBA NAQ SING N N 8 DI0 CBA OAS SING N N 9 DI0 NAQ CAK SING N N 10 DI0 CAK CBB SING N N 11 DI0 CAK CAI SING N N 12 DI0 CBV CBB SING N N 13 DI0 CBB CBC SING N N 14 DI0 OAS CAA SING N N 15 DI0 CAI CAA SING N N 16 DI0 CBR CAP SING N N 17 DI0 CAA CAD SING N N 18 DI0 OBJ CAP SING N N 19 DI0 CCA CBG SING N N 20 DI0 CBC CAP SING N N 21 DI0 OBH CAD SING N N 22 DI0 CAP CAH SING N N 23 DI0 CAD CBM SING N N 24 DI0 CAD CAW SING N N 25 DI0 OAU CBG SING N N 26 DI0 OAU CAB SING N N 27 DI0 CBG CBD SING N N 28 DI0 CBD CAO SING N N 29 DI0 CBU CAZ SING N N 30 DI0 CAH OAM SING N N 31 DI0 CAH CAJ SING N N 32 DI0 OAM CAB SING N N 33 DI0 CAW OAL SING N N 34 DI0 CAW CBT SING N N 35 DI0 CAB CAG SING N N 36 DI0 CAG CAO SING N N 37 DI0 CAG OBI SING N N 38 DI0 NBE CAO SING N N 39 DI0 NBE CBZ SING N N 40 DI0 NBE CBY SING N N 41 DI0 OAV CAZ SING N N 42 DI0 OAV CAR SING N N 43 DI0 OAL CAE SING N N 44 DI0 CAJ CAC SING N N 45 DI0 CAJ CBP SING N N 46 DI0 OBF CAE DOUB N N 47 DI0 CAZ CAX SING N N 48 DI0 CBT CCF SING N N 49 DI0 CAC OAY SING N N 50 DI0 CAC CAF SING N N 51 DI0 CAE CAF SING N N 52 DI0 CAR OAY SING N N 53 DI0 CAR CAT SING N N 54 DI0 CAX OBL SING N N 55 DI0 CAX CAN SING N N 56 DI0 CAF CBN SING N N 57 DI0 CAT CAN SING N N 58 DI0 CAN OBK SING N N 59 DI0 CAN CBQ SING N N 60 DI0 OBK CCB SING N N 61 DI0 CCB H1 SING N N 62 DI0 CCB H2 SING N N 63 DI0 CCB H3 SING N N 64 DI0 CBQ H4 SING N N 65 DI0 CBQ H5 SING N N 66 DI0 CBQ H6 SING N N 67 DI0 CAT H7 SING N N 68 DI0 CAT H8 SING N N 69 DI0 CAX H9 SING N N 70 DI0 OBL H10 SING N N 71 DI0 CAZ H11 SING N N 72 DI0 CBU H12 SING N N 73 DI0 CBU H13 SING N N 74 DI0 CBU H14 SING N N 75 DI0 CAR H15 SING N N 76 DI0 CAC H16 SING N N 77 DI0 CAJ H17 SING N N 78 DI0 CBP H18 SING N N 79 DI0 CBP H19 SING N N 80 DI0 CBP H20 SING N N 81 DI0 CAF H21 SING N N 82 DI0 CBN H22 SING N N 83 DI0 CBN H23 SING N N 84 DI0 CBN H24 SING N N 85 DI0 CAW H25 SING N N 86 DI0 CBT H26 SING N N 87 DI0 CBT H27 SING N N 88 DI0 CCF H28 SING N N 89 DI0 CCF H29 SING N N 90 DI0 CCF H30 SING N N 91 DI0 CBM H31 SING N N 92 DI0 CBM H32 SING N N 93 DI0 CBM H33 SING N N 94 DI0 OBH H34 SING N N 95 DI0 CAA H35 SING N N 96 DI0 CAI H36 SING N N 97 DI0 CBO H37 SING N N 98 DI0 CBO H38 SING N N 99 DI0 CBO H39 SING N N 100 DI0 CBA H40 SING N N 101 DI0 CBS H41 SING N N 102 DI0 CBS H42 SING N N 103 DI0 CCD H43 SING N N 104 DI0 CCD H44 SING N N 105 DI0 CCC H45 SING N N 106 DI0 CCC H46 SING N N 107 DI0 CCE H47 SING N N 108 DI0 CCE H48 SING N N 109 DI0 CCE H49 SING N N 110 DI0 NAQ H50 SING N N 111 DI0 CAK H52 SING N N 112 DI0 CBB H53 SING N N 113 DI0 CBV H54 SING N N 114 DI0 CBV H55 SING N N 115 DI0 CBV H56 SING N N 116 DI0 CBC H57 SING N N 117 DI0 CBC H58 SING N N 118 DI0 CBR H59 SING N N 119 DI0 CBR H60 SING N N 120 DI0 CBR H61 SING N N 121 DI0 OBJ H62 SING N N 122 DI0 CAH H63 SING N N 123 DI0 CAB H64 SING N N 124 DI0 CAG H65 SING N N 125 DI0 OBI H66 SING N N 126 DI0 CBG H67 SING N N 127 DI0 CCA H68 SING N N 128 DI0 CCA H69 SING N N 129 DI0 CCA H70 SING N N 130 DI0 CBD H71 SING N N 131 DI0 CBD H72 SING N N 132 DI0 CAO H73 SING N N 133 DI0 CBZ H75 SING N N 134 DI0 CBZ H76 SING N N 135 DI0 CBZ H77 SING N N 136 DI0 CBY H78 SING N N 137 DI0 CBY H79 SING N N 138 DI0 CBY H80 SING N N 139 # # 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 DI0 SMILES ACDLabs 12.01 "COC1(C)CC(OC(C1O)C)OC3C(C)C(=O)OC(CC)C(C)(O)C2C(C)C(NC(O2)COCCOC)C(CC(C(C3C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C" DI0 InChI InChI 1.03 "InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1" DI0 InChIKey InChI 1.03 WLOHNSSYAXHWNR-DWIOZXRMSA-N DI0 SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O" DI0 SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)[CH]4N[CH](COCCOC)O[CH]([CH]4C)[C]1(C)O" DI0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H]1[C@@]([C@H]2[C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)N[C@H](O2)COCCOC)C)(C)O" DI0 SMILES "OpenEye OEToolkits" 2.0.7 "CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC(O2)COCCOC)C)(C)O" # # 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 DI0 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" DI0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{R},3~{R},6~{R},7~{S},8~{S},9~{R},10~{R},12~{R},13~{S},15~{R},17~{S})-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-7-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-15-(2-methoxyethoxymethyl)-2,6,8,10,12,17-hexamethyl-2,10-bis(oxidanyl)-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-5-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 DI0 "Create component" 2019-03-29 RCSB DI0 "Initial release" 2019-04-17 RCSB DI0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DI0 _pdbx_chem_comp_synonyms.name "(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##