data_R3M # _chem_comp.id R3M _chem_comp.name "2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H57 N5 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-08 _chem_comp.pdbx_modified_date 2014-09-05 _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 819.940 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R3M _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 4P9W _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 R3M O7P O1 O 0 1 N N N 4.035 46.262 18.065 2.447 -0.818 -1.607 O7P R3M 1 R3M C7P C1 C 0 1 N N N 3.620 47.411 17.840 2.158 -1.447 -0.608 C7P R3M 2 R3M O1 O2 O 0 1 N N N 4.577 48.406 17.385 1.572 -2.655 -0.719 O1 R3M 3 R3M C2 C2 C 0 1 N N N 5.985 48.109 17.290 1.309 -3.139 -2.062 C2 R3M 4 R3M C3 C3 C 0 1 N N N 6.422 47.693 15.893 0.644 -4.515 -1.987 C3 R3M 5 R3M O4 O3 O 0 1 N N N 5.267 47.478 15.076 -0.639 -4.391 -1.371 O4 R3M 6 R3M C5 C4 C 0 1 N N N 5.579 47.119 13.727 -1.348 -5.627 -1.251 C5 R3M 7 R3M C6 C5 C 0 1 N N N 5.421 45.603 13.593 -2.701 -5.375 -0.582 C6 R3M 8 R3M O7 O4 O 0 1 N N N 4.146 45.282 13.010 -3.508 -4.557 -1.432 O7 R3M 9 R3M C8 C6 C 0 1 N N N 4.054 43.840 12.815 -4.800 -4.262 -0.898 C8 R3M 10 R3M C9 C7 C 0 1 N N N 2.879 43.253 13.617 -5.572 -3.385 -1.886 C9 R3M 11 R3M N3T N1 N 0 1 Y N N 3.399 42.931 14.965 -6.896 -3.082 -1.338 N3T R3M 12 R3M N2T N2 N 0 1 Y N N 3.709 41.606 15.209 -7.764 -3.946 -0.942 N2T R3M 13 R3M C4T C8 C 0 1 Y N N 3.912 43.696 15.924 -7.415 -1.845 -1.157 C4T R3M 14 R3M C5T C9 C 0 1 Y N N 4.554 42.874 16.825 -8.649 -2.028 -0.632 C5T R3M 15 R3M C1 C10 C 0 1 N N N 5.289 43.376 18.048 -9.635 -0.953 -0.250 C1 R3M 16 R3M O1M O5 O 0 1 N N N 6.653 43.450 17.558 -9.070 0.330 -0.527 O1M R3M 17 R3M C1M C11 C 0 1 N N S 7.586 43.937 18.498 -9.928 1.425 -0.199 C1M R3M 18 R3M C2M C12 C 0 1 N N S 8.866 44.260 17.743 -9.337 2.722 -0.757 C2M R3M 19 R3M O2M O6 O 0 1 N N N 9.869 44.612 18.722 -10.220 3.810 -0.477 O2M R3M 20 R3M C3M C13 C 0 1 N N S 9.363 43.021 16.975 -7.979 2.981 -0.097 C3M R3M 21 R3M O3M O7 O 0 1 N N N 10.620 43.455 16.422 -7.453 4.227 -0.558 O3M R3M 22 R3M C4M C14 C 0 1 N N S 9.506 41.804 17.921 -8.165 3.034 1.423 C4M R3M 23 R3M O4M O8 O 0 1 N N N 9.882 40.611 17.176 -6.895 3.203 2.054 O4M R3M 24 R3M C5M C15 C 0 1 N N R 8.240 41.619 18.793 -8.802 1.725 1.897 C5M R3M 25 R3M C6M C16 C 0 1 N N N 8.267 40.646 19.980 -9.046 1.794 3.406 C6M R3M 26 R3M O6M O9 O 0 1 N N N 9.425 40.897 20.806 -9.532 0.532 3.868 O6M R3M 27 R3M O5M O10 O 0 1 N N N 7.880 42.865 19.406 -10.046 1.530 1.221 O5M R3M 28 R3M N1T N3 N 0 1 Y N N 4.464 41.598 16.402 -8.822 -3.349 -0.517 N1T R3M 29 R3M C1P C17 C 0 1 Y N N 2.186 47.837 17.990 2.456 -0.890 0.727 C1P R3M 30 R3M C6P C18 C 0 1 Y N N 1.775 49.088 17.512 1.539 -1.038 1.770 C6P R3M 31 R3M C5P C19 C 0 1 Y N N 0.463 49.529 17.642 1.824 -0.516 3.014 C5P R3M 32 R3M C4P C20 C 0 1 Y N N -0.527 48.711 18.224 3.015 0.155 3.230 C4P R3M 33 R3M C3P C21 C 0 1 Y N N -0.113 47.461 18.691 3.928 0.306 2.202 C3P R3M 34 R3M C2P C22 C 0 1 Y N N 1.229 47.031 18.578 3.659 -0.217 0.954 C2P R3M 35 R3M C4B C23 C 0 1 N N N 1.526 45.677 19.114 4.657 -0.057 -0.164 C4B R3M 36 R3M C2A C24 C 0 1 Y N N 1.273 44.526 18.351 5.987 -0.604 0.278 C2A R3M 37 R3M C3A C25 C 0 1 Y N N 0.779 44.596 17.052 6.183 -1.975 0.296 C3A R3M 38 R3M C4A C26 C 0 1 Y N N 0.542 43.437 16.324 7.393 -2.502 0.698 C4A R3M 39 R3M C5A C27 C 0 1 Y N N 0.788 42.172 16.896 8.424 -1.654 1.087 C5A R3M 40 R3M N1A N4 N 0 1 N N N 0.579 41.031 16.175 9.650 -2.184 1.495 N1A R3M 41 R3M C21 C28 C 0 1 N N N 0.063 41.099 14.793 10.735 -1.289 1.904 C21 R3M 42 R3M C22 C29 C 0 1 N N N -1.452 41.196 14.753 11.586 -0.928 0.685 C22 R3M 43 R3M C11 C30 C 0 1 N N N 0.868 39.755 16.874 9.852 -3.635 1.513 C11 R3M 44 R3M C12 C31 C 0 1 N N N 1.918 38.817 16.361 10.396 -4.091 0.157 C12 R3M 45 R3M C6A C32 C 0 1 Y N N 1.295 42.083 18.207 8.231 -0.281 1.069 C6A R3M 46 R3M C1A C33 C 0 1 Y N N 1.545 43.271 18.930 7.011 0.246 0.664 C1A R3M 47 R3M O1B O11 O 0 1 N N N 1.976 43.204 20.105 6.843 1.590 0.655 O1B R3M 48 R3M C2C C34 C 0 1 Y N N 2.217 44.204 20.854 5.861 2.148 -0.091 C2C R3M 49 R3M C3C C35 C 0 1 Y N N 2.703 43.969 22.159 5.949 3.493 -0.430 C3C R3M 50 R3M C1C C36 C 0 1 Y N N 1.994 45.521 20.410 4.775 1.400 -0.518 C1C R3M 51 R3M C6C C37 C 0 1 Y N N 2.250 46.618 21.261 3.783 1.994 -1.280 C6C R3M 52 R3M C5C C38 C 0 1 Y N N 2.758 46.374 22.553 3.868 3.329 -1.618 C5C R3M 53 R3M C4C C39 C 0 1 Y N N 2.974 45.043 23.019 4.954 4.084 -1.193 C4C R3M 54 R3M N1C N5 N 0 1 N N N 3.461 44.816 24.300 5.042 5.436 -1.533 N1C R3M 55 R3M C23 C40 C 0 1 N N N 3.711 43.474 24.875 3.990 6.059 -2.339 C23 R3M 56 R3M C24 C41 C 0 1 N N N 2.365 43.000 25.484 2.908 6.626 -1.416 C24 R3M 57 R3M C13 C42 C 0 1 N N N 3.738 45.968 25.157 6.188 6.231 -1.083 C13 R3M 58 R3M C14 C43 C 0 1 N N N 5.206 46.320 24.987 7.301 6.159 -2.130 C14 R3M 59 R3M H1 H1 H 0 1 N N N 6.216 47.289 17.986 0.646 -2.443 -2.576 H1 R3M 60 R3M H2 H2 H 0 1 N N N 6.551 49.007 17.580 2.248 -3.219 -2.610 H2 R3M 61 R3M H3 H3 H 0 1 N N N 7.007 46.763 15.953 0.528 -4.918 -2.993 H3 R3M 62 R3M H4 H4 H 0 1 N N N 7.041 48.487 15.451 1.267 -5.188 -1.396 H4 R3M 63 R3M H5 H5 H 0 1 N N N 6.614 47.409 13.493 -1.506 -6.052 -2.242 H5 R3M 64 R3M H6 H6 H 0 1 N N N 4.891 47.629 13.036 -0.767 -6.322 -0.646 H6 R3M 65 R3M H7 H7 H 0 1 N N N 5.491 45.142 14.589 -3.204 -6.327 -0.410 H7 R3M 66 R3M H8 H8 H 0 1 N N N 6.223 45.210 12.950 -2.547 -4.869 0.370 H8 R3M 67 R3M H9 H9 H 0 1 N N N 3.902 43.630 11.746 -5.346 -5.190 -0.732 H9 R3M 68 R3M H10 H10 H 0 1 N N N 4.990 43.370 13.151 -4.689 -3.732 0.048 H10 R3M 69 R3M H11 H11 H 0 1 N N N 2.066 43.990 13.691 -5.026 -2.456 -2.052 H11 R3M 70 R3M H12 H12 H 0 1 N N N 2.505 42.342 13.128 -5.682 -3.915 -2.832 H12 R3M 71 R3M H13 H13 H 0 1 N N N 3.839 44.772 15.986 -6.940 -0.903 -1.385 H13 R3M 72 R3M H14 H14 H 0 1 N N N 4.920 44.364 18.360 -10.551 -1.079 -0.827 H14 R3M 73 R3M H15 H15 H 0 1 N N N 5.202 42.670 18.887 -9.861 -1.029 0.813 H15 R3M 74 R3M H16 H16 H 0 1 N N N 7.216 44.828 19.026 -10.913 1.258 -0.634 H16 R3M 75 R3M H17 H17 H 0 1 N N N 8.690 45.088 17.040 -9.206 2.628 -1.836 H17 R3M 76 R3M H18 H18 H 0 1 N N N 9.583 45.376 19.209 -11.102 3.710 -0.861 H18 R3M 77 R3M H19 H19 H 0 1 N N N 8.648 42.777 16.175 -7.290 2.177 -0.352 H19 R3M 78 R3M H20 H20 H 0 1 N N N 11.008 42.746 15.923 -7.317 4.267 -1.514 H20 R3M 79 R3M H21 H21 H 0 1 N N N 10.330 42.039 18.611 -8.816 3.870 1.681 H21 R3M 80 R3M H22 H22 H 0 1 N N N 9.964 39.877 17.773 -6.431 4.012 1.795 H22 R3M 81 R3M H23 H23 H 0 1 N N N 7.425 41.304 18.125 -8.133 0.894 1.674 H23 R3M 82 R3M H24 H24 H 0 1 N N N 7.356 40.781 20.581 -8.112 2.032 3.915 H24 R3M 83 R3M H25 H25 H 0 1 N N N 8.307 39.614 19.602 -9.784 2.568 3.620 H25 R3M 84 R3M H26 H26 H 0 1 N N N 9.431 40.290 21.536 -9.709 0.503 4.818 H26 R3M 85 R3M H27 H27 H 0 1 N N N 2.498 49.728 17.029 0.609 -1.561 1.602 H27 R3M 86 R3M H28 H28 H 0 1 N N N 0.197 50.515 17.291 1.115 -0.630 3.821 H28 R3M 87 R3M H29 H29 H 0 1 N N N -1.554 49.035 18.305 3.233 0.562 4.206 H29 R3M 88 R3M H30 H30 H 0 1 N N N -0.838 46.805 19.151 4.855 0.831 2.378 H30 R3M 89 R3M H31 H31 H 0 1 N N N 2.555 45.730 18.728 4.312 -0.613 -1.036 H31 R3M 90 R3M H32 H32 H 0 1 N N N 0.578 45.559 16.606 5.383 -2.636 -0.006 H32 R3M 91 R3M H33 H33 H 0 1 N N N 0.167 43.505 15.314 7.540 -3.572 0.711 H33 R3M 92 R3M H34 H34 H 0 1 N N N 0.375 40.193 14.253 10.313 -0.380 2.335 H34 R3M 93 R3M H35 H35 H 0 1 N N N 0.488 41.985 14.299 11.357 -1.788 2.647 H35 R3M 94 R3M H36 H36 H 0 1 N N N -1.789 41.244 13.707 12.394 -0.262 0.990 H36 R3M 95 R3M H37 H37 H 0 1 N N N -1.889 40.311 15.239 12.008 -1.837 0.255 H37 R3M 96 R3M H38 H38 H 0 1 N N N -1.775 42.103 15.285 10.964 -0.429 -0.058 H38 R3M 97 R3M H39 H39 H 0 1 N N N 1.159 40.020 17.901 10.564 -3.893 2.296 H39 R3M 98 R3M H40 H40 H 0 1 N N N -0.075 39.189 16.895 8.901 -4.131 1.709 H40 R3M 99 R3M H41 H41 H 0 1 N N N 1.976 37.936 17.017 9.683 -3.833 -0.626 H41 R3M 100 R3M H42 H42 H 0 1 N N N 1.658 38.498 15.341 11.346 -3.595 -0.038 H42 R3M 101 R3M H43 H43 H 0 1 N N N 2.892 39.329 16.348 10.545 -5.171 0.171 H43 R3M 102 R3M H44 H44 H 0 1 N N N 1.490 41.119 18.654 9.031 0.380 1.370 H44 R3M 103 R3M H45 H45 H 0 1 N N N 2.867 42.956 22.497 6.794 4.078 -0.099 H45 R3M 104 R3M H46 H46 H 0 1 N N N 2.060 47.627 20.928 2.938 1.408 -1.612 H46 R3M 105 R3M H47 H47 H 0 1 N N N 2.987 47.208 23.200 3.091 3.787 -2.213 H47 R3M 106 R3M H48 H48 H 0 1 N N N 4.039 42.778 24.088 4.417 6.866 -2.934 H48 R3M 107 R3M H49 H49 H 0 1 N N N 4.482 43.533 25.657 3.549 5.313 -3.000 H49 R3M 108 R3M H50 H50 H 0 1 N N N 2.494 42.002 25.928 2.125 7.089 -2.016 H50 R3M 109 R3M H51 H51 H 0 1 N N N 2.045 43.709 26.262 2.481 5.819 -0.820 H51 R3M 110 R3M H52 H52 H 0 1 N N N 1.601 42.954 24.694 3.349 7.372 -0.754 H52 R3M 111 R3M H53 H53 H 0 1 N N N 3.110 46.820 24.856 5.881 7.268 -0.951 H53 R3M 112 R3M H54 H54 H 0 1 N N N 3.532 45.713 26.207 6.554 5.837 -0.135 H54 R3M 113 R3M H55 H55 H 0 1 N N N 5.452 47.186 25.619 7.608 5.121 -2.263 H55 R3M 114 R3M H56 H56 H 0 1 N N N 5.826 45.461 25.285 6.935 6.553 -3.078 H56 R3M 115 R3M H57 H57 H 0 1 N N N 5.404 46.568 23.934 8.154 6.750 -1.796 H57 R3M 116 # 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 R3M C8 O7 SING N N 1 R3M C8 C9 SING N N 2 R3M O7 C6 SING N N 3 R3M C6 C5 SING N N 4 R3M C9 N3T SING N N 5 R3M C5 O4 SING N N 6 R3M C22 C21 SING N N 7 R3M C21 N1A SING N N 8 R3M N3T N2T SING Y N 9 R3M N3T C4T SING Y N 10 R3M O4 C3 SING N N 11 R3M N2T N1T DOUB Y N 12 R3M C3 C2 SING N N 13 R3M C4T C5T DOUB Y N 14 R3M N1A C11 SING N N 15 R3M N1A C5A SING N N 16 R3M C4A C5A SING Y N 17 R3M C4A C3A DOUB Y N 18 R3M C12 C11 SING N N 19 R3M N1T C5T SING Y N 20 R3M O3M C3M SING N N 21 R3M C5T C1 SING N N 22 R3M C5A C6A DOUB Y N 23 R3M C3M C2M SING N N 24 R3M C3M C4M SING N N 25 R3M C3A C2A SING Y N 26 R3M O4M C4M SING N N 27 R3M C2 O1 SING N N 28 R3M O1 C7P SING N N 29 R3M C6P C5P DOUB Y N 30 R3M C6P C1P SING Y N 31 R3M O1M C1 SING N N 32 R3M O1M C1M SING N N 33 R3M C5P C4P SING Y N 34 R3M C2M C1M SING N N 35 R3M C2M O2M SING N N 36 R3M C7P C1P SING N N 37 R3M C7P O7P DOUB N N 38 R3M C4M C5M SING N N 39 R3M C1P C2P DOUB Y N 40 R3M C6A C1A SING Y N 41 R3M C4P C3P DOUB Y N 42 R3M C2A C1A DOUB Y N 43 R3M C2A C4B SING N N 44 R3M C1M O5M SING N N 45 R3M C2P C3P SING Y N 46 R3M C2P C4B SING N N 47 R3M C5M O5M SING N N 48 R3M C5M C6M SING N N 49 R3M C1A O1B SING N N 50 R3M C4B C1C SING N N 51 R3M C6M O6M SING N N 52 R3M O1B C2C SING N N 53 R3M C1C C2C DOUB Y N 54 R3M C1C C6C SING Y N 55 R3M C2C C3C SING Y N 56 R3M C6C C5C DOUB Y N 57 R3M C3C C4C DOUB Y N 58 R3M C5C C4C SING Y N 59 R3M C4C N1C SING N N 60 R3M N1C C23 SING N N 61 R3M N1C C13 SING N N 62 R3M C23 C24 SING N N 63 R3M C14 C13 SING N N 64 R3M C2 H1 SING N N 65 R3M C2 H2 SING N N 66 R3M C3 H3 SING N N 67 R3M C3 H4 SING N N 68 R3M C5 H5 SING N N 69 R3M C5 H6 SING N N 70 R3M C6 H7 SING N N 71 R3M C6 H8 SING N N 72 R3M C8 H9 SING N N 73 R3M C8 H10 SING N N 74 R3M C9 H11 SING N N 75 R3M C9 H12 SING N N 76 R3M C4T H13 SING N N 77 R3M C1 H14 SING N N 78 R3M C1 H15 SING N N 79 R3M C1M H16 SING N N 80 R3M C2M H17 SING N N 81 R3M O2M H18 SING N N 82 R3M C3M H19 SING N N 83 R3M O3M H20 SING N N 84 R3M C4M H21 SING N N 85 R3M O4M H22 SING N N 86 R3M C5M H23 SING N N 87 R3M C6M H24 SING N N 88 R3M C6M H25 SING N N 89 R3M O6M H26 SING N N 90 R3M C6P H27 SING N N 91 R3M C5P H28 SING N N 92 R3M C4P H29 SING N N 93 R3M C3P H30 SING N N 94 R3M C4B H31 SING N N 95 R3M C3A H32 SING N N 96 R3M C4A H33 SING N N 97 R3M C21 H34 SING N N 98 R3M C21 H35 SING N N 99 R3M C22 H36 SING N N 100 R3M C22 H37 SING N N 101 R3M C22 H38 SING N N 102 R3M C11 H39 SING N N 103 R3M C11 H40 SING N N 104 R3M C12 H41 SING N N 105 R3M C12 H42 SING N N 106 R3M C12 H43 SING N N 107 R3M C6A H44 SING N N 108 R3M C3C H45 SING N N 109 R3M C6C H46 SING N N 110 R3M C5C H47 SING N N 111 R3M C23 H48 SING N N 112 R3M C23 H49 SING N N 113 R3M C24 H50 SING N N 114 R3M C24 H51 SING N N 115 R3M C24 H52 SING N N 116 R3M C13 H53 SING N N 117 R3M C13 H54 SING N N 118 R3M C14 H55 SING N N 119 R3M C14 H56 SING N N 120 R3M C14 H57 SING N N 121 # 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 R3M SMILES ACDLabs 12.01 "O=C(OCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45" R3M InChI InChI 1.03 ;InChI=1S/C43H57N5O11/c1-5-46(6-2)29-13-15-33-35(23-29)58-36-24-30(47(7-3)8-4)14-16-34(36)38(33)31-11-9-10-12-32(31)42(53)56-22-21-55-20-19-54-18-17-48-25-28(44-45-48)27-57-43-41(52)40(51)39(50)37(26-49)59-43/h9-16,23-25,37-41,43,49-52H,5-8,17-22,26-27H2,1-4H3/t37-,39-,40+,41+,43+/m1/s1 ; R3M InChIKey InChI 1.03 LPSYXQPVOZLKRL-VWIMFXPFSA-N R3M SMILES_CANONICAL CACTVS 3.385 "CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5" R3M SMILES CACTVS 3.385 "CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn5" R3M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC" R3M SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C(C(O6)CO)O)O)O)N(CC)CC" # 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 R3M "SYSTEMATIC NAME" ACDLabs 12.01 "2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate" R3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[2-[2-[4-[[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R3M "Create component" 2014-04-08 RCSB R3M "Initial release" 2014-08-27 RCSB R3M "Modify descriptor" 2014-09-05 RCSB #