data_2KO # _chem_comp.id 2KO _chem_comp.name "2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)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 "C45 H61 N5 O12" _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 863.992 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2KO _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 4P9Y _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 2KO C5 C1 C 0 1 N N N -26.327 28.286 -14.673 -0.367 -4.449 -4.030 C5 2KO 1 2KO C3 C2 C 0 1 N N N -26.689 26.744 -12.877 0.721 -2.384 -4.576 C3 2KO 2 2KO C2 C3 C 0 1 N N N -27.664 25.615 -12.466 1.559 -1.257 -3.969 C2 2KO 3 2KO C1 C4 C 0 1 N N N -28.559 22.424 -11.361 -9.172 0.023 1.480 C1 2KO 4 2KO C6 C5 C 0 1 N N N -26.587 27.983 -16.132 -0.631 -5.412 -2.871 C6 2KO 5 2KO C8 C6 C 0 1 N N N -27.658 25.871 -16.735 -1.744 -5.580 -0.754 C8 2KO 6 2KO C9 C7 C 0 1 N N N -26.465 25.057 -16.222 -2.607 -4.787 0.229 C9 2KO 7 2KO C11 C8 C 0 1 N N N -32.317 21.433 -16.749 3.111 -2.946 4.999 C11 2KO 8 2KO C12 C9 C 0 1 N N N -33.748 21.566 -17.289 3.735 -4.331 4.819 C12 2KO 9 2KO C13 C10 C 0 1 N N N -30.415 32.111 -16.266 7.551 5.914 -1.703 C13 2KO 10 2KO C14 C11 C 0 1 N N N -31.696 32.902 -16.368 6.372 6.879 -1.563 C14 2KO 11 2KO O1 O1 O 0 1 N N N -29.000 26.111 -12.284 2.842 -1.784 -3.541 O1 2KO 12 2KO O7P O2 O 0 1 N N N -28.512 26.596 -10.120 3.393 0.254 -2.854 O7P 2KO 13 2KO C7P C12 C 0 1 N N N -29.385 26.504 -10.954 3.705 -0.914 -2.981 C7P 2KO 14 2KO C1P C13 C 0 1 Y N N -30.776 26.822 -10.548 5.030 -1.378 -2.523 C1P 2KO 15 2KO C2P C14 C 0 1 Y N N -31.764 26.870 -11.499 5.571 -0.889 -1.332 C2P 2KO 16 2KO C2C C15 C 0 1 N N N -31.610 26.639 -12.981 4.805 0.115 -0.510 C2C 2KO 17 2KO C1C C16 C 0 1 Y N N -31.388 27.707 -13.887 5.554 1.420 -0.497 C1C 2KO 18 2KO C6C C17 C 0 1 Y N N -31.182 29.019 -13.447 5.495 2.245 -1.607 C6C 2KO 19 2KO C5C C18 C 0 1 Y N N -30.954 30.028 -14.398 6.176 3.446 -1.621 C5C 2KO 20 2KO C4C C19 C 0 1 Y N N -30.880 29.745 -15.750 6.923 3.832 -0.515 C4C 2KO 21 2KO N1C N1 N 0 1 N N N -30.600 30.702 -16.652 7.614 5.046 -0.525 N1C 2KO 22 2KO C23 C20 C 0 1 N N N -30.549 30.380 -18.083 8.401 5.451 0.642 C23 2KO 23 2KO C24 C21 C 0 1 N N N -29.154 29.817 -18.398 7.518 6.255 1.599 C24 2KO 24 2KO C3C C22 C 0 1 Y N N -31.090 28.445 -16.190 6.982 3.008 0.599 C3C 2KO 25 2KO C4B C23 C 0 1 Y N N -31.333 27.426 -15.265 6.297 1.800 0.609 C4B 2KO 26 2KO O1B O3 O 0 1 N N N -31.544 26.262 -15.699 6.367 1.010 1.708 O1B 2KO 27 2KO C1A C24 C 0 1 Y N N -31.733 25.235 -14.932 5.425 0.061 1.925 C1A 2KO 28 2KO C6A C25 C 0 1 Y N N -31.946 23.960 -15.497 5.253 -0.440 3.209 C6A 2KO 29 2KO C5A C26 C 0 1 Y N N -32.166 22.798 -14.680 4.296 -1.414 3.453 C5A 2KO 30 2KO N1A N2 N 0 1 N N N -32.353 21.544 -15.280 4.122 -1.917 4.744 N1A 2KO 31 2KO C21 C27 C 0 1 N N N -32.642 20.359 -14.476 4.952 -1.417 5.843 C21 2KO 32 2KO C22 C28 C 0 1 N N N -31.371 19.591 -14.118 6.218 -2.270 5.956 C22 2KO 33 2KO C4A C29 C 0 1 Y N N -32.213 22.959 -13.276 3.509 -1.886 2.409 C4A 2KO 34 2KO C3A C30 C 0 1 Y N N -32.062 24.237 -12.712 3.682 -1.385 1.135 C3A 2KO 35 2KO C2A C31 C 0 1 Y N N -31.813 25.369 -13.529 4.637 -0.413 0.889 C2A 2KO 36 2KO C3P C32 C 0 1 Y N N -33.068 27.247 -11.099 6.808 -1.328 -0.909 C3P 2KO 37 2KO C4P C33 C 0 1 Y N N -33.372 27.497 -9.752 7.514 -2.250 -1.662 C4P 2KO 38 2KO C5P C34 C 0 1 Y N N -32.353 27.413 -8.798 6.983 -2.739 -2.843 C5P 2KO 39 2KO C6P C35 C 0 1 Y N N -31.053 27.070 -9.183 5.744 -2.313 -3.274 C6P 2KO 40 2KO O4 O4 O 0 1 N N N -27.286 27.529 -13.924 0.417 -3.348 -3.565 O4 2KO 41 2KO O7 O5 O 0 1 N N N -27.781 27.188 -16.152 -1.437 -4.763 -1.886 O7 2KO 42 2KO O0A O6 O 0 1 N N N -26.556 23.646 -16.549 -3.867 -4.491 -0.376 O0A 2KO 43 2KO C0B C36 C 0 1 N N N -27.872 23.268 -16.974 -4.754 -3.748 0.464 C0B 2KO 44 2KO C0C C37 C 0 1 N N N -28.375 21.930 -16.412 -6.065 -3.489 -0.282 C0C 2KO 45 2KO N3T N3 N 0 1 Y N N -28.375 21.874 -14.956 -6.974 -2.728 0.578 N3T 2KO 46 2KO C4T C38 C 0 1 Y N N -28.634 22.719 -13.949 -7.568 -1.554 0.262 C4T 2KO 47 2KO C5T C39 C 0 1 Y N N -28.442 21.964 -12.792 -8.316 -1.208 1.336 C5T 2KO 48 2KO N1T N4 N 0 1 Y N N -28.053 20.697 -13.120 -8.146 -2.175 2.244 N1T 2KO 49 2KO N2T N5 N 0 1 Y N N -28.014 20.605 -14.512 -7.349 -3.063 1.763 N2T 2KO 50 2KO O1M O7 O 0 1 N N N -27.193 22.687 -11.027 -9.085 0.806 0.287 O1M 2KO 51 2KO C1M C40 C 0 1 N N S -26.973 23.048 -9.659 -9.864 2.003 0.319 C1M 2KO 52 2KO O5M O8 O 0 1 N N N -27.088 21.872 -8.868 -9.280 2.928 1.240 O5M 2KO 53 2KO C5M C41 C 0 1 N N R -26.194 20.800 -9.212 -7.932 3.286 0.930 C5M 2KO 54 2KO C6M C42 C 0 1 N N N -26.625 19.624 -8.395 -7.404 4.252 1.993 C6M 2KO 55 2KO O6M O9 O 0 1 N N N -26.755 20.059 -7.050 -7.336 3.582 3.254 O6M 2KO 56 2KO C4M C43 C 0 1 N N S -24.740 21.228 -8.936 -7.887 3.963 -0.442 C4M 2KO 57 2KO O4M O10 O 0 1 N N N -23.836 20.240 -9.403 -6.533 4.272 -0.779 O4M 2KO 58 2KO C3M C44 C 0 1 N N S -24.449 22.559 -9.678 -8.473 3.012 -1.491 C3M 2KO 59 2KO O3M O11 O 0 1 N N N -23.180 23.085 -9.239 -8.503 3.663 -2.762 O3M 2KO 60 2KO C2M C45 C 0 1 N N S -25.563 23.576 -9.367 -9.897 2.629 -1.077 C2M 2KO 61 2KO O2M O12 O 0 1 N N N -25.494 23.847 -7.962 -10.720 3.797 -1.058 O2M 2KO 62 2KO H1 H1 H 0 1 N N N -25.306 27.984 -14.398 0.172 -4.971 -4.820 H1 2KO 63 2KO H2 H2 H 0 1 N N N -26.456 29.361 -14.479 -1.316 -4.081 -4.419 H2 2KO 64 2KO H3 H3 H 0 1 N N N -25.748 26.304 -13.239 -0.206 -1.973 -4.977 H3 2KO 65 2KO H4 H4 H 0 1 N N N -26.483 27.386 -12.008 1.283 -2.863 -5.377 H4 2KO 66 2KO H5 H5 H 0 1 N N N -27.673 24.846 -13.253 1.716 -0.479 -4.716 H5 2KO 67 2KO H6 H6 H 0 1 N N N -27.317 25.169 -11.522 1.035 -0.836 -3.111 H6 2KO 68 2KO H7 H7 H 0 1 N N N -29.173 23.333 -11.281 -10.208 -0.272 1.645 H7 2KO 69 2KO H8 H8 H 0 1 N N N -28.984 21.637 -10.721 -8.822 0.612 2.327 H8 2KO 70 2KO H9 H9 H 0 1 N N N -25.745 27.423 -16.564 -1.151 -6.295 -3.243 H9 2KO 71 2KO H10 H10 H 0 1 N N N -26.736 28.915 -16.697 0.317 -5.712 -2.424 H10 2KO 72 2KO H11 H11 H 0 1 N N N -27.553 25.986 -17.824 -0.819 -5.883 -0.264 H11 2KO 73 2KO H12 H12 H 0 1 N N N -28.578 25.310 -16.513 -2.287 -6.466 -1.083 H12 2KO 74 2KO H13 H13 H 0 1 N N N -25.546 25.462 -16.671 -2.766 -5.378 1.131 H13 2KO 75 2KO H14 H14 H 0 1 N N N -26.415 25.160 -15.128 -2.101 -3.858 0.488 H14 2KO 76 2KO H15 H15 H 0 1 N N N -31.903 20.455 -17.036 2.285 -2.825 4.299 H15 2KO 77 2KO H16 H16 H 0 1 N N N -31.689 22.234 -17.165 2.740 -2.845 6.019 H16 2KO 78 2KO H17 H17 H 0 1 N N N -33.736 21.485 -18.386 4.561 -4.452 5.519 H17 2KO 79 2KO H18 H18 H 0 1 N N N -34.374 20.765 -16.869 2.982 -5.096 5.009 H18 2KO 80 2KO H19 H19 H 0 1 N N N -34.160 22.544 -16.998 4.106 -4.432 3.799 H19 2KO 81 2KO H20 H20 H 0 1 N N N -30.056 32.150 -15.227 7.417 5.305 -2.597 H20 2KO 82 2KO H21 H21 H 0 1 N N N -29.664 32.565 -16.930 8.477 6.482 -1.786 H21 2KO 83 2KO H22 H22 H 0 1 N N N -31.509 33.944 -16.071 6.505 7.489 -0.669 H22 2KO 84 2KO H23 H23 H 0 1 N N N -32.061 32.877 -17.405 6.325 7.526 -2.440 H23 2KO 85 2KO H24 H24 H 0 1 N N N -32.453 32.461 -15.702 5.445 6.312 -1.481 H24 2KO 86 2KO H25 H25 H 0 1 N N N -31.198 29.253 -12.393 4.915 1.947 -2.468 H25 2KO 87 2KO H26 H26 H 0 1 N N N -30.834 31.048 -14.066 6.127 4.085 -2.490 H26 2KO 88 2KO H27 H27 H 0 1 N N N -30.726 31.289 -18.676 8.776 4.564 1.153 H27 2KO 89 2KO H28 H28 H 0 1 N N N -31.317 29.630 -18.324 9.240 6.067 0.319 H28 2KO 90 2KO H29 H29 H 0 1 N N N -29.092 29.568 -19.468 7.142 7.142 1.088 H29 2KO 91 2KO H30 H30 H 0 1 N N N -28.391 30.570 -18.152 6.679 5.639 1.922 H30 2KO 92 2KO H31 H31 H 0 1 N N N -28.981 28.910 -17.800 8.104 6.556 2.467 H31 2KO 93 2KO H32 H32 H 0 1 N N N -31.066 28.221 -17.246 7.562 3.307 1.460 H32 2KO 94 2KO H33 H33 H 0 1 N N N -31.944 23.854 -16.572 5.865 -0.072 4.018 H33 2KO 95 2KO H34 H34 H 0 1 N N N -33.142 20.672 -13.548 5.229 -0.381 5.647 H34 2KO 96 2KO H35 H35 H 0 1 N N N -33.309 19.696 -15.046 4.392 -1.474 6.776 H35 2KO 97 2KO H36 H36 H 0 1 N N N -31.632 18.709 -13.515 6.835 -1.898 6.773 H36 2KO 98 2KO H37 H37 H 0 1 N N N -30.866 19.267 -15.040 5.941 -3.306 6.151 H37 2KO 99 2KO H38 H38 H 0 1 N N N -30.699 20.243 -13.542 6.778 -2.214 5.022 H38 2KO 100 2KO H39 H39 H 0 1 N N N -32.365 22.101 -12.638 2.763 -2.645 2.595 H39 2KO 101 2KO H40 H40 H 0 1 N N N -32.137 24.359 -11.641 3.070 -1.754 0.325 H40 2KO 102 2KO H42 H42 H 0 1 N N N -33.844 27.344 -11.844 7.228 -0.951 0.012 H42 2KO 103 2KO H43 H43 H 0 1 N N N -34.379 27.751 -9.456 8.482 -2.590 -1.327 H43 2KO 104 2KO H44 H44 H 0 1 N N N -32.571 27.614 -7.759 7.539 -3.459 -3.426 H44 2KO 105 2KO H45 H45 H 0 1 N N N -30.268 26.995 -8.445 5.329 -2.699 -4.194 H45 2KO 106 2KO H46 H46 H 0 1 N N N -28.572 24.056 -16.659 -4.958 -4.317 1.370 H46 2KO 107 2KO H47 H47 H 0 1 N N N -27.869 23.198 -18.072 -4.292 -2.797 0.728 H47 2KO 108 2KO H48 H48 H 0 1 N N N -29.404 21.768 -16.767 -5.860 -2.920 -1.189 H48 2KO 109 2KO H49 H49 H 0 1 N N N -27.726 21.127 -16.791 -6.526 -4.440 -0.547 H49 2KO 110 2KO H50 H50 H 0 1 N N N -28.927 23.756 -14.018 -7.465 -1.003 -0.661 H50 2KO 111 2KO H51 H51 H 0 1 N N N -27.709 23.800 -9.339 -10.880 1.768 0.636 H51 2KO 112 2KO H52 H52 H 0 1 N N N -26.292 20.555 -10.280 -7.312 2.389 0.914 H52 2KO 113 2KO H53 H53 H 0 1 N N N -27.591 19.246 -8.762 -6.409 4.595 1.710 H53 2KO 114 2KO H54 H54 H 0 1 N N N -25.871 18.826 -8.460 -8.074 5.108 2.072 H54 2KO 115 2KO H55 H55 H 0 1 N N N -27.029 19.330 -6.506 -7.009 4.136 3.976 H55 2KO 116 2KO H56 H56 H 0 1 N N N -24.614 21.389 -7.855 -8.474 4.881 -0.415 H56 2KO 117 2KO H57 H57 H 0 1 N N N -24.004 19.419 -8.955 -6.430 4.703 -1.638 H57 2KO 118 2KO H58 H58 H 0 1 N N N -24.430 22.367 -10.761 -7.858 2.115 -1.555 H58 2KO 119 2KO H59 H59 H 0 1 N N N -22.493 22.457 -9.431 -8.869 3.120 -3.474 H59 2KO 120 2KO H60 H60 H 0 1 N N N -25.390 24.493 -9.950 -10.302 1.909 -1.789 H60 2KO 121 2KO H61 H61 H 0 1 N N N -26.168 24.474 -7.726 -11.636 3.629 -0.800 H61 2KO 122 2KO H62 H62 H 0 1 N N N -30.530 26.459 -12.874 3.822 0.269 -0.956 H62 2KO 123 # 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 2KO C24 C23 SING N N 1 2KO C23 N1C SING N N 2 2KO C12 C11 SING N N 3 2KO C0B O0A SING N N 4 2KO C0B C0C SING N N 5 2KO C11 N1A SING N N 6 2KO C8 C9 SING N N 7 2KO C8 O7 SING N N 8 2KO N1C C13 SING N N 9 2KO N1C C4C SING N N 10 2KO O0A C9 SING N N 11 2KO C0C N3T SING N N 12 2KO C14 C13 SING N N 13 2KO C3C C4C DOUB Y N 14 2KO C3C C4B SING Y N 15 2KO O7 C6 SING N N 16 2KO C6 C5 SING N N 17 2KO C4C C5C SING Y N 18 2KO O1B C4B SING N N 19 2KO O1B C1A SING N N 20 2KO C6A C1A SING Y N 21 2KO C6A C5A DOUB Y N 22 2KO N1A C5A SING N N 23 2KO N1A C21 SING N N 24 2KO C4B C1C DOUB Y N 25 2KO N3T N2T SING Y N 26 2KO N3T C4T SING Y N 27 2KO C1A C2A DOUB Y N 28 2KO C5A C4A SING Y N 29 2KO C5 O4 SING N N 30 2KO N2T N1T DOUB Y N 31 2KO C21 C22 SING N N 32 2KO C5C C6C DOUB Y N 33 2KO C4T C5T DOUB Y N 34 2KO O4 C3 SING N N 35 2KO C1C C6C SING Y N 36 2KO C1C C2C SING N N 37 2KO C2A C2C SING N N 38 2KO C2A C3A SING Y N 39 2KO C4A C3A DOUB Y N 40 2KO N1T C5T SING Y N 41 2KO C2C C2P SING N N 42 2KO C3 C2 SING N N 43 2KO C5T C1 SING N N 44 2KO C2 O1 SING N N 45 2KO O1 C7P SING N N 46 2KO C2P C3P DOUB Y N 47 2KO C2P C1P SING Y N 48 2KO C1 O1M SING N N 49 2KO C3P C4P SING Y N 50 2KO O1M C1M SING N N 51 2KO C7P C1P SING N N 52 2KO C7P O7P DOUB N N 53 2KO C1P C6P DOUB Y N 54 2KO C4P C5P DOUB Y N 55 2KO C3M C2M SING N N 56 2KO C3M O3M SING N N 57 2KO C3M C4M SING N N 58 2KO C1M C2M SING N N 59 2KO C1M O5M SING N N 60 2KO O4M C4M SING N N 61 2KO C2M O2M SING N N 62 2KO C5M C4M SING N N 63 2KO C5M O5M SING N N 64 2KO C5M C6M SING N N 65 2KO C6P C5P SING Y N 66 2KO C6M O6M SING N N 67 2KO C5 H1 SING N N 68 2KO C5 H2 SING N N 69 2KO C3 H3 SING N N 70 2KO C3 H4 SING N N 71 2KO C2 H5 SING N N 72 2KO C2 H6 SING N N 73 2KO C1 H7 SING N N 74 2KO C1 H8 SING N N 75 2KO C6 H9 SING N N 76 2KO C6 H10 SING N N 77 2KO C8 H11 SING N N 78 2KO C8 H12 SING N N 79 2KO C9 H13 SING N N 80 2KO C9 H14 SING N N 81 2KO C11 H15 SING N N 82 2KO C11 H16 SING N N 83 2KO C12 H17 SING N N 84 2KO C12 H18 SING N N 85 2KO C12 H19 SING N N 86 2KO C13 H20 SING N N 87 2KO C13 H21 SING N N 88 2KO C14 H22 SING N N 89 2KO C14 H23 SING N N 90 2KO C14 H24 SING N N 91 2KO C6C H25 SING N N 92 2KO C5C H26 SING N N 93 2KO C23 H27 SING N N 94 2KO C23 H28 SING N N 95 2KO C24 H29 SING N N 96 2KO C24 H30 SING N N 97 2KO C24 H31 SING N N 98 2KO C3C H32 SING N N 99 2KO C6A H33 SING N N 100 2KO C21 H34 SING N N 101 2KO C21 H35 SING N N 102 2KO C22 H36 SING N N 103 2KO C22 H37 SING N N 104 2KO C22 H38 SING N N 105 2KO C4A H39 SING N N 106 2KO C3A H40 SING N N 107 2KO C3P H42 SING N N 108 2KO C4P H43 SING N N 109 2KO C5P H44 SING N N 110 2KO C6P H45 SING N N 111 2KO C0B H46 SING N N 112 2KO C0B H47 SING N N 113 2KO C0C H48 SING N N 114 2KO C0C H49 SING N N 115 2KO C4T H50 SING N N 116 2KO C1M H51 SING N N 117 2KO C5M H52 SING N N 118 2KO C6M H53 SING N N 119 2KO C6M H54 SING N N 120 2KO O6M H55 SING N N 121 2KO C4M H56 SING N N 122 2KO O4M H57 SING N N 123 2KO C3M H58 SING N N 124 2KO O3M H59 SING N N 125 2KO C2M H60 SING N N 126 2KO O2M H61 SING N N 127 2KO C2C H62 SING N N 128 # 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 2KO SMILES ACDLabs 12.01 "O=C(OCCOCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45" 2KO InChI InChI 1.03 ;InChI=1S/C45H61N5O12/c1-5-48(6-2)31-13-15-35-37(25-31)61-38-26-32(49(7-3)8-4)14-16-36(38)40(35)33-11-9-10-12-34(33)44(55)59-24-23-58-22-21-57-20-19-56-18-17-50-27-30(46-47-50)29-60-45-43(54)42(53)41(52)39(28-51)62-45/h9-16,25-27,39-43,45,51-54H,5-8,17-24,28-29H2,1-4H3/t39-,41-,42+,43+,45+/m1/s1 ; 2KO InChIKey InChI 1.03 NMXJNHVQXYBXDU-ZOLSBRMLSA-N 2KO SMILES_CANONICAL CACTVS 3.385 "CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5" 2KO SMILES CACTVS 3.385 "CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCOCCn5cc(CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn5" 2KO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCOCCn5cc(nn5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC" 2KO SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCOCCn5cc(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 2KO "SYSTEMATIC NAME" ACDLabs 12.01 "2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate" 2KO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "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]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 2KO "Create component" 2014-04-08 RCSB 2KO "Initial release" 2014-08-27 RCSB 2KO "Modify descriptor" 2014-09-05 RCSB #