data_4TJ # _chem_comp.id 4TJ _chem_comp.name "2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H66 N8 O12 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-22 _chem_comp.pdbx_modified_date 2015-07-24 _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 1035.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5BMF _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 4TJ N1 N1 N 0 1 N N N 62.638 -5.859 2.536 -14.596 3.840 -3.177 N1 4TJ 1 4TJ N3 N2 N 0 1 N N N 62.768 -3.584 3.348 -13.938 3.989 -0.927 N3 4TJ 2 4TJ C4 C1 C 0 1 Y N N 63.892 -3.966 4.155 -13.613 2.642 -0.909 C4 4TJ 3 4TJ C5 C2 C 0 1 Y N N 64.334 -5.250 4.123 -13.788 1.895 -2.066 C5 4TJ 4 4TJ C6 C3 C 0 1 N N N 63.731 -6.265 3.322 -14.299 2.525 -3.221 C6 4TJ 5 4TJ C8 C4 C 0 1 Y N N 65.501 -4.120 5.443 -13.000 0.614 -0.470 C8 4TJ 6 4TJ C15 C5 C 0 1 N N N 67.142 -2.411 6.421 -11.116 -0.261 0.883 C15 4TJ 7 4TJ C17 C6 C 0 1 N N N 67.649 -2.065 7.824 -10.594 -1.477 1.651 C17 4TJ 8 4TJ C21 C7 C 0 1 N N N 65.033 -0.369 9.894 -7.275 -1.778 3.535 C21 4TJ 9 4TJ C22 C8 C 0 1 N N N 65.106 -0.245 11.422 -6.754 -2.995 4.302 C22 4TJ 10 4TJ C24 C9 C 0 1 N N N 64.289 -1.696 13.056 -6.034 -5.262 4.009 C24 4TJ 11 4TJ C28 C10 C 0 1 N N N 61.891 -3.900 16.292 -3.408 -6.331 0.107 C28 4TJ 12 4TJ O6 O1 O 0 1 N N N 64.073 -7.454 3.226 -14.470 1.889 -4.246 O6 4TJ 13 4TJ C1 C11 C 0 1 N N N 61.984 -6.853 1.689 -15.127 4.501 -4.372 C1 4TJ 14 4TJ N7 N3 N 0 1 Y N N 65.375 -5.348 4.958 -13.391 0.609 -1.760 N7 4TJ 15 4TJ C14 C12 C 0 1 N N N 66.586 -3.832 6.443 -12.487 -0.584 0.286 C14 4TJ 16 4TJ C18 C13 C 0 1 N N N 66.713 -1.061 8.416 -9.244 -1.159 2.240 C18 4TJ 17 4TJ N20 N4 N 0 1 N N N 65.912 -1.403 9.386 -8.588 -2.088 2.963 N20 4TJ 18 4TJ O23 O2 O 0 1 N N N 63.929 -0.746 12.058 -6.525 -4.071 3.391 O23 4TJ 19 4TJ C25 C14 C 0 1 N N N 63.050 -2.397 13.619 -5.826 -6.341 2.945 C25 4TJ 20 4TJ O26 O3 O 0 1 N N N 63.453 -3.473 14.461 -4.795 -5.930 2.045 O26 4TJ 21 4TJ C27 C15 C 0 1 N N N 62.328 -4.250 14.867 -4.521 -6.872 1.006 C27 4TJ 22 4TJ O19 O4 O 0 1 N N N 66.747 0.114 7.905 -8.748 -0.066 2.062 O19 4TJ 23 4TJ N9 N5 N 0 1 Y N N 64.603 -3.222 4.983 -13.134 1.818 0.026 N9 4TJ 24 4TJ C3 C16 C 0 1 N N N 62.244 -2.214 3.338 -13.763 4.800 0.280 C3 4TJ 25 4TJ C2 C17 C 0 1 N N N 62.141 -4.538 2.534 -14.418 4.553 -2.051 C2 4TJ 26 4TJ O2 O5 O 0 1 N N N 61.181 -4.245 1.836 -14.697 5.736 -2.049 O2 4TJ 27 4TJ H1 H1 H 0 1 N N N 67.971 -2.348 5.701 -11.206 0.587 1.563 H1 4TJ 28 4TJ H2 H2 H 0 1 N N N 66.349 -1.707 6.129 -10.420 -0.011 0.082 H2 4TJ 29 4TJ H3 H3 H 0 1 N N N 67.669 -2.971 8.448 -11.290 -1.727 2.452 H3 4TJ 30 4TJ H4 H4 H 0 1 N N N 68.662 -1.640 7.761 -10.504 -2.324 0.971 H4 4TJ 31 4TJ H5 H5 H 0 1 N N N 65.322 0.593 9.446 -7.366 -0.931 4.214 H5 4TJ 32 4TJ H6 H6 H 0 1 N N N 63.999 -0.611 9.607 -6.580 -1.529 2.734 H6 4TJ 33 4TJ H7 H7 H 0 1 N N N 65.975 -0.815 11.783 -5.820 -2.736 4.802 H7 4TJ 34 4TJ H8 H8 H 0 1 N N N 65.228 0.816 11.686 -7.491 -3.299 5.046 H8 4TJ 35 4TJ H9 H9 H 0 1 N N N 64.957 -2.448 12.612 -5.085 -5.051 4.502 H9 4TJ 36 4TJ H10 H10 H 0 1 N N N 64.812 -1.178 13.874 -6.756 -5.613 4.746 H10 4TJ 37 4TJ H11 H11 H 0 1 N N N 62.102 -4.696 17.022 -3.260 -7.007 -0.735 H11 4TJ 38 4TJ H12 H12 H 0 1 N N N 62.308 -2.949 16.656 -3.687 -5.344 -0.263 H12 4TJ 39 4TJ H14 H14 H 0 1 N N N 62.488 -7.824 1.805 -16.216 4.438 -4.369 H14 4TJ 40 4TJ H15 H15 H 0 1 N N N 60.929 -6.950 1.986 -14.824 5.548 -4.374 H15 4TJ 41 4TJ H16 H16 H 0 1 N N N 62.042 -6.534 0.638 -14.738 4.008 -5.263 H16 4TJ 42 4TJ H17 H17 H 0 1 N N N 65.927 -6.155 5.167 -13.392 -0.154 -2.359 H17 4TJ 43 4TJ H18 H18 H 0 1 N N N 66.179 -4.021 7.447 -13.182 -0.833 1.087 H18 4TJ 44 4TJ H19 H19 H 0 1 N N N 67.418 -4.524 6.248 -12.396 -1.431 -0.394 H19 4TJ 45 4TJ H20 H20 H 0 1 N N N 65.905 -2.330 9.760 -8.985 -2.961 3.105 H20 4TJ 46 4TJ H21 H21 H 0 1 N N N 62.456 -1.678 14.202 -5.537 -7.275 3.426 H21 4TJ 47 4TJ H22 H22 H 0 1 N N N 62.442 -2.788 12.790 -6.754 -6.489 2.392 H22 4TJ 48 4TJ H23 H23 H 0 1 N N N 61.492 -4.056 14.179 -5.422 -7.031 0.412 H23 4TJ 49 4TJ H24 H24 H 0 1 N N N 62.596 -5.316 14.827 -4.205 -7.817 1.447 H24 4TJ 50 4TJ H26 H26 H 0 1 N N N 62.837 -1.589 4.022 -12.760 5.228 0.289 H26 4TJ 51 4TJ H27 H27 H 0 1 N N N 62.308 -1.805 2.319 -14.501 5.602 0.289 H27 4TJ 52 4TJ H28 H28 H 0 1 N N N 61.194 -2.221 3.665 -13.898 4.173 1.162 H28 4TJ 53 4TJ N2 N6 N 0 1 N N N ? ? ? -2.165 -6.230 0.876 N2 4TJ 54 4TJ C7 C18 C 0 1 N N N ? ? ? -1.042 -5.773 0.286 C7 4TJ 55 4TJ O1 O6 O 0 1 N N N ? ? ? -1.061 -5.447 -0.881 O1 4TJ 56 4TJ C9 C19 C 0 1 N N N ? ? ? 0.236 -5.669 1.078 C9 4TJ 57 4TJ C10 C20 C 0 1 N N N ? ? ? 1.349 -5.128 0.179 C10 4TJ 58 4TJ C11 C21 C 0 1 N N N ? ? ? 2.647 -5.022 0.983 C11 4TJ 59 4TJ C12 C22 C 0 1 N N N ? ? ? 3.761 -4.481 0.084 C12 4TJ 60 4TJ C13 C23 C 0 1 N N N ? ? ? 5.058 -4.375 0.888 C13 4TJ 61 4TJ N4 N7 N 0 1 N N N ? ? ? 6.125 -3.857 0.027 N4 4TJ 62 4TJ C16 C24 C 0 1 N N N ? ? ? 6.411 -2.527 -0.123 C16 4TJ 63 4TJ C19 C25 C 0 1 Y N N ? ? ? 6.974 -4.658 -0.733 C19 4TJ 64 4TJ C20 C26 C 0 1 N N N ? ? ? 7.571 -2.436 -1.091 C20 4TJ 65 4TJ C26 C27 C 0 1 Y N N ? ? ? 7.877 -3.875 -1.440 C26 4TJ 66 4TJ C23 C28 C 0 1 N N N ? ? ? 5.778 -1.493 0.477 C23 4TJ 67 4TJ C29 C29 C 0 1 N N N ? ? ? 6.189 -0.172 0.221 C29 4TJ 68 4TJ C30 C30 C 0 1 N N N ? ? ? 5.552 0.871 0.826 C30 4TJ 69 4TJ C31 C31 C 0 1 N N N ? ? ? 5.962 2.187 0.571 C31 4TJ 70 4TJ C32 C32 C 0 1 N N N ? ? ? 5.323 3.231 1.177 C32 4TJ 71 4TJ C33 C33 C 0 1 N N N ? ? ? 7.166 -1.653 -2.341 C33 4TJ 72 4TJ C34 C34 C 0 1 N N N ? ? ? 8.780 -1.783 -0.417 C34 4TJ 73 4TJ C35 C35 C 0 1 N N N ? ? ? 5.801 4.539 1.008 C35 4TJ 74 4TJ N5 N8 N 1 1 N N N ? ? ? 5.322 5.617 1.574 N5 4TJ 75 4TJ C37 C37 C 0 1 N N N ? ? ? 6.971 4.962 0.143 C37 4TJ 76 4TJ C38 C38 C 0 1 Y N N ? ? ? 5.983 6.754 1.229 C38 4TJ 77 4TJ C39 C39 C 0 1 Y N N ? ? ? 7.025 6.459 0.343 C39 4TJ 78 4TJ C40 C40 C 0 1 N N N ? ? ? 8.265 4.305 0.626 C40 4TJ 79 4TJ C41 C41 C 0 1 N N N ? ? ? 6.706 4.622 -1.326 C41 4TJ 80 4TJ H13 H13 H 0 1 N N N ? ? ? -2.150 -6.491 1.810 H13 4TJ 81 4TJ H25 H25 H 0 1 N N N ? ? ? 0.088 -4.994 1.920 H25 4TJ 82 4TJ H29 H29 H 0 1 N N N ? ? ? 0.515 -6.656 1.448 H29 4TJ 83 4TJ H30 H30 H 0 1 N N N ? ? ? 1.498 -5.804 -0.663 H30 4TJ 84 4TJ H31 H31 H 0 1 N N N ? ? ? 1.070 -4.142 -0.191 H31 4TJ 85 4TJ H32 H32 H 0 1 N N N ? ? ? 2.499 -4.346 1.825 H32 4TJ 86 4TJ H33 H33 H 0 1 N N N ? ? ? 2.927 -6.009 1.353 H33 4TJ 87 4TJ H34 H34 H 0 1 N N N ? ? ? 3.909 -5.157 -0.758 H34 4TJ 88 4TJ H35 H35 H 0 1 N N N ? ? ? 3.481 -3.494 -0.286 H35 4TJ 89 4TJ H36 H36 H 0 1 N N N ? ? ? 4.910 -3.699 1.730 H36 4TJ 90 4TJ H37 H37 H 0 1 N N N ? ? ? 5.338 -5.361 1.258 H37 4TJ 91 4TJ H42 H42 H 0 1 N N N ? ? ? 4.957 -1.681 1.154 H42 4TJ 92 4TJ H43 H43 H 0 1 N N N ? ? ? 7.010 0.016 -0.455 H43 4TJ 93 4TJ H44 H44 H 0 1 N N N ? ? ? 4.731 0.682 1.503 H44 4TJ 94 4TJ H45 H45 H 0 1 N N N ? ? ? 6.782 2.375 -0.105 H45 4TJ 95 4TJ H46 H46 H 0 1 N N N ? ? ? 4.450 3.049 1.786 H46 4TJ 96 4TJ H47 H47 H 0 1 N N N ? ? ? 6.862 -0.646 -2.056 H47 4TJ 97 4TJ H48 H48 H 0 1 N N N ? ? ? 8.012 -1.597 -3.026 H48 4TJ 98 4TJ H49 H49 H 0 1 N N N ? ? ? 6.334 -2.158 -2.832 H49 4TJ 99 4TJ H50 H50 H 0 1 N N N ? ? ? 9.083 -2.380 0.443 H50 4TJ 100 4TJ H51 H51 H 0 1 N N N ? ? ? 9.605 -1.726 -1.128 H51 4TJ 101 4TJ H52 H52 H 0 1 N N N ? ? ? 8.514 -0.779 -0.088 H52 4TJ 102 4TJ H57 H57 H 0 1 N N N ? ? ? 8.172 3.221 0.551 H57 4TJ 103 4TJ H58 H58 H 0 1 N N N ? ? ? 9.097 4.642 0.007 H58 4TJ 104 4TJ H59 H59 H 0 1 N N N ? ? ? 8.448 4.583 1.664 H59 4TJ 105 4TJ H60 H60 H 0 1 N N N ? ? ? 5.797 5.123 -1.656 H60 4TJ 106 4TJ H61 H61 H 0 1 N N N ? ? ? 7.547 4.957 -1.933 H61 4TJ 107 4TJ H62 H62 H 0 1 N N N ? ? ? 6.587 3.544 -1.434 H62 4TJ 108 4TJ C36 C36 C 0 1 N N N ? ? ? 4.180 5.600 2.492 C36 4TJ 109 4TJ C42 C42 C 0 1 N N N ? ? ? 4.644 6.015 3.890 C42 4TJ 110 4TJ C43 C43 C 0 1 Y N N ? ? ? 5.784 8.089 1.612 C43 4TJ 111 4TJ C45 C45 C 0 1 Y N N ? ? ? 7.838 7.451 -0.145 C45 4TJ 112 4TJ C46 C46 C 0 1 Y N N ? ? ? 7.628 8.767 0.236 C46 4TJ 113 4TJ C47 C47 C 0 1 Y N N ? ? ? 6.604 9.078 1.114 C47 4TJ 114 4TJ S1 S1 S 0 1 N N N ? ? ? 8.670 10.042 -0.389 S1 4TJ 115 4TJ O3 O7 O 0 1 N N N ? ? ? 9.972 9.440 -0.629 O3 4TJ 116 4TJ O9 O12 O -1 1 N N N ? ? ? 8.056 10.521 -1.618 O9 4TJ 117 4TJ O4 O8 O 0 1 N N N ? ? ? 8.726 11.077 0.632 O4 4TJ 118 4TJ C44 C44 C 0 1 Y N N ? ? ? 7.033 -6.045 -0.868 C44 4TJ 119 4TJ C48 C48 C 0 1 Y N N ? ? ? 8.818 -4.453 -2.263 C48 4TJ 120 4TJ C51 C51 C 0 1 Y N N ? ? ? 8.870 -5.830 -2.391 C51 4TJ 121 4TJ C52 C52 C 0 1 Y N N ? ? ? 7.977 -6.621 -1.692 C52 4TJ 122 4TJ S2 S2 S 0 1 N N N ? ? ? 8.045 -8.374 -1.855 S2 4TJ 123 4TJ O8 O9 O 0 1 N N N ? ? ? 7.130 -8.755 -3.011 O8 4TJ 124 4TJ O7 O10 O 0 1 N N N ? ? ? 9.367 -8.688 -2.270 O7 4TJ 125 4TJ O5 O11 O 0 1 N N N ? ? ? 7.451 -8.910 -0.681 O5 4TJ 126 4TJ H38 H38 H 0 1 N N N ? ? ? 3.421 6.298 2.139 H38 4TJ 127 4TJ H39 H39 H 0 1 N N N ? ? ? 3.760 4.595 2.531 H39 4TJ 128 4TJ H40 H40 H 0 1 N N N ? ? ? 5.064 7.020 3.850 H40 4TJ 129 4TJ H41 H41 H 0 1 N N N ? ? ? 3.794 6.003 4.573 H41 4TJ 130 4TJ H53 H53 H 0 1 N N N ? ? ? 5.404 5.317 4.242 H53 4TJ 131 4TJ H54 H54 H 0 1 N N N ? ? ? 4.987 8.342 2.296 H54 4TJ 132 4TJ H55 H55 H 0 1 N N N ? ? ? 8.640 7.206 -0.825 H55 4TJ 133 4TJ H56 H56 H 0 1 N N N ? ? ? 6.447 10.104 1.411 H56 4TJ 134 4TJ H66 H66 H 0 1 N N N ? ? ? 6.339 -6.669 -0.325 H66 4TJ 135 4TJ H67 H67 H 0 1 N N N ? ? ? 9.515 -3.833 -2.807 H67 4TJ 136 4TJ H68 H68 H 0 1 N N N ? ? ? 9.607 -6.286 -3.036 H68 4TJ 137 4TJ H69 H69 H 0 1 N N N ? ? ? 7.094 -9.705 -3.188 H69 4TJ 138 # 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 4TJ C1 N1 SING N N 1 4TJ O2 C2 DOUB N N 2 4TJ C2 N1 SING N N 3 4TJ C2 N3 SING N N 4 4TJ N1 C6 SING N N 5 4TJ O6 C6 DOUB N N 6 4TJ C6 C5 SING N N 7 4TJ C3 N3 SING N N 8 4TJ N3 C4 SING N N 9 4TJ C5 C4 DOUB Y N 10 4TJ C5 N7 SING Y N 11 4TJ C4 N9 SING Y N 12 4TJ N7 C8 SING Y N 13 4TJ N9 C8 DOUB Y N 14 4TJ C8 C14 SING N N 15 4TJ C15 C14 SING N N 16 4TJ C15 C17 SING N N 17 4TJ C17 C18 SING N N 18 4TJ O19 C18 DOUB N N 19 4TJ C18 N20 SING N N 20 4TJ N20 C21 SING N N 21 4TJ C21 C22 SING N N 22 4TJ C22 O23 SING N N 23 4TJ O23 C24 SING N N 24 4TJ C24 C25 SING N N 25 4TJ C25 O26 SING N N 26 4TJ O26 C27 SING N N 27 4TJ C27 C28 SING N N 28 4TJ C15 H1 SING N N 29 4TJ C15 H2 SING N N 30 4TJ C17 H3 SING N N 31 4TJ C17 H4 SING N N 32 4TJ C21 H5 SING N N 33 4TJ C21 H6 SING N N 34 4TJ C22 H7 SING N N 35 4TJ C22 H8 SING N N 36 4TJ C24 H9 SING N N 37 4TJ C24 H10 SING N N 38 4TJ C28 H11 SING N N 39 4TJ C28 H12 SING N N 40 4TJ C1 H14 SING N N 41 4TJ C1 H15 SING N N 42 4TJ C1 H16 SING N N 43 4TJ N7 H17 SING N N 44 4TJ C14 H18 SING N N 45 4TJ C14 H19 SING N N 46 4TJ N20 H20 SING N N 47 4TJ C25 H21 SING N N 48 4TJ C25 H22 SING N N 49 4TJ C27 H23 SING N N 50 4TJ C27 H24 SING N N 51 4TJ C3 H26 SING N N 52 4TJ C3 H27 SING N N 53 4TJ C3 H28 SING N N 54 4TJ C28 N2 SING N N 55 4TJ N2 C7 SING N N 56 4TJ C7 O1 DOUB N N 57 4TJ C7 C9 SING N N 58 4TJ C9 C10 SING N N 59 4TJ C10 C11 SING N N 60 4TJ C11 C12 SING N N 61 4TJ C12 C13 SING N N 62 4TJ C13 N4 SING N N 63 4TJ N4 C16 SING N N 64 4TJ N4 C19 SING N N 65 4TJ C16 C20 SING N N 66 4TJ C19 C26 DOUB Y N 67 4TJ C20 C26 SING N N 68 4TJ C16 C23 DOUB N N 69 4TJ C23 C29 SING N N 70 4TJ C29 C30 DOUB N N 71 4TJ C30 C31 SING N N 72 4TJ C31 C32 DOUB N N 73 4TJ C20 C33 SING N N 74 4TJ C20 C34 SING N N 75 4TJ C32 C35 SING N N 76 4TJ C35 N5 DOUB N N 77 4TJ C35 C37 SING N N 78 4TJ N5 C38 SING N N 79 4TJ C37 C39 SING N N 80 4TJ C37 C40 SING N N 81 4TJ C37 C41 SING N N 82 4TJ C39 C38 SING Y N 83 4TJ N2 H13 SING N N 84 4TJ C9 H25 SING N N 85 4TJ C9 H29 SING N N 86 4TJ C10 H30 SING N N 87 4TJ C10 H31 SING N N 88 4TJ C11 H32 SING N N 89 4TJ C11 H33 SING N N 90 4TJ C12 H34 SING N N 91 4TJ C12 H35 SING N N 92 4TJ C13 H36 SING N N 93 4TJ C13 H37 SING N N 94 4TJ C23 H42 SING N N 95 4TJ C29 H43 SING N N 96 4TJ C30 H44 SING N N 97 4TJ C31 H45 SING N N 98 4TJ C32 H46 SING N N 99 4TJ C33 H47 SING N N 100 4TJ C33 H48 SING N N 101 4TJ C33 H49 SING N N 102 4TJ C34 H50 SING N N 103 4TJ C34 H51 SING N N 104 4TJ C34 H52 SING N N 105 4TJ C40 H57 SING N N 106 4TJ C40 H58 SING N N 107 4TJ C40 H59 SING N N 108 4TJ C41 H60 SING N N 109 4TJ C41 H61 SING N N 110 4TJ C41 H62 SING N N 111 4TJ N5 C36 SING N N 112 4TJ C36 C42 SING N N 113 4TJ C38 C43 DOUB Y N 114 4TJ C43 C47 SING Y N 115 4TJ C39 C45 DOUB Y N 116 4TJ C45 C46 SING Y N 117 4TJ C46 C47 DOUB Y N 118 4TJ C46 S1 SING N N 119 4TJ S1 O3 DOUB N N 120 4TJ S1 O9 SING N N 121 4TJ S1 O4 DOUB N N 122 4TJ C19 C44 SING Y N 123 4TJ C26 C48 SING Y N 124 4TJ C44 C52 DOUB Y N 125 4TJ C48 C51 DOUB Y N 126 4TJ C51 C52 SING Y N 127 4TJ C52 S2 SING N N 128 4TJ S2 O8 SING N N 129 4TJ S2 O7 DOUB N N 130 4TJ S2 O5 DOUB N N 131 4TJ C36 H38 SING N N 132 4TJ C36 H39 SING N N 133 4TJ C42 H40 SING N N 134 4TJ C42 H41 SING N N 135 4TJ C42 H53 SING N N 136 4TJ C43 H54 SING N N 137 4TJ C45 H55 SING N N 138 4TJ C47 H56 SING N N 139 4TJ C44 H66 SING N N 140 4TJ C48 H67 SING N N 141 4TJ C51 H68 SING N N 142 4TJ O8 H69 SING N N 143 # 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 4TJ SMILES ACDLabs 12.01 "N1(C(c6c(N(C)C1=O)nc(CCCC(NCCOCCOCCNC(=O)CCCCCN2/C(C(c3c2cc(cc3)S(O)(=O)=O)(C)C)=C\C=C\C=C\C4=[N+](c5ccc(cc5C4(C)C)S(=O)([O-])=O)CC)=O)n6)=O)C" 4TJ InChI InChI 1.03 ;InChI=1S/C50H66N8O12S2/c1-8-57-38-24-22-34(71(63,64)65)32-37(38)50(4,5)40(57)16-11-9-12-17-41-49(2,3)36-23-21-35(72(66,67)68)33-39(36)58(41)27-14-10-13-19-43(59)51-25-28-69-30-31-70-29-26-52-44(60)20-15-18-42-53-45-46(54-42)55(6)48(62)56(7)47(45)61/h9,11-12,16-17,21-24,32-33H,8,10,13-15,18-20,25-31H2,1-7H3,(H4-,51,52,53,54,59,60,61,63,64,65,66,67,68) ; 4TJ InChIKey InChI 1.03 PHMVJTFYMDAUCS-UHFFFAOYSA-N 4TJ SMILES_CANONICAL CACTVS 3.385 "CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=O)=O" 4TJ SMILES CACTVS 3.385 "CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=O)=O" 4TJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC(=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=O)N(C6=O)C)C)S(=O)(=O)O)(C)C" 4TJ SMILES "OpenEye OEToolkits" 1.9.2 "CC[N+]1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C=CC=CC=C3C(c4ccc(cc4N3CCCCCC(=O)NCCOCCOCCNC(=O)CCCc5[nH]c6c(n5)N(C(=O)N(C6=O)C)C)S(=O)(=O)O)(C)C" # 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 4TJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate" 4TJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[5-[1-[6-[2-[2-[2-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]butanoylamino]ethoxy]ethoxy]ethylamino]-6-oxidanylidene-hexyl]-3,3-dimethyl-6-sulfo-indol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethyl-indol-1-ium-5-sulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4TJ "Create component" 2015-05-22 EBI 4TJ "Initial release" 2015-07-29 RCSB #