data_DWQ # _chem_comp.id DWQ _chem_comp.name ;[2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pentoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C59 H84 N6 O22 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-03 _chem_comp.pdbx_modified_date 2018-06-29 _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 1291.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DWQ _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 6FNB _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 DWQ OAG O1 O 0 1 N N N 5.097 7.453 6.614 20.802 -4.078 4.296 OAG DWQ 1 DWQ PBT P1 P 0 1 N N N 5.528 8.179 5.447 20.306 -5.400 3.523 PBT DWQ 2 DWQ OAH O2 O 0 1 N N N 4.690 7.556 4.475 19.616 -6.299 4.476 OAH DWQ 3 DWQ OAE O3 O 0 1 N N N 6.837 7.748 5.192 19.289 -4.984 2.346 OAE DWQ 4 DWQ CBS C1 C 0 1 Y N N 5.249 9.730 5.629 21.737 -6.258 2.811 CBS DWQ 5 DWQ CAO C2 C 0 1 Y N N 4.703 10.176 6.803 22.403 -7.218 3.547 CAO DWQ 6 DWQ CAJ C3 C 0 1 Y N N 4.457 11.506 7.007 23.495 -7.872 3.005 CAJ DWQ 7 DWQ CAI C4 C 0 1 Y N N 4.764 12.424 6.041 23.921 -7.566 1.726 CAI DWQ 8 DWQ CAN C5 C 0 1 Y N N 5.313 11.995 4.866 23.258 -6.606 0.986 CAN DWQ 9 DWQ CBR C6 C 0 1 Y N N 5.566 10.659 4.663 22.160 -5.953 1.525 CBR DWQ 10 DWQ OBK O4 O 0 1 N N N 6.095 10.168 3.527 21.506 -5.009 0.799 OBK DWQ 11 DWQ CBC C7 C 0 1 N N N 7.049 10.950 2.862 22.004 -4.738 -0.512 CBC DWQ 12 DWQ CBN C8 C 0 1 N N N 8.061 10.049 2.233 21.159 -3.672 -1.160 CBN DWQ 13 DWQ OAC O5 O 0 1 N N N 8.683 10.415 1.261 20.222 -3.191 -0.558 OAC DWQ 14 DWQ NBG N1 N 0 1 N N N 8.182 8.881 2.829 21.445 -3.252 -2.409 NBG DWQ 15 DWQ CBP C9 C 0 1 Y N N 9.074 8.011 2.423 20.604 -2.333 -3.048 CBP DWQ 16 DWQ CAP C10 C 0 1 Y N N 10.017 7.576 3.319 19.979 -1.338 -2.312 CAP DWQ 17 DWQ CAL C11 C 0 1 Y N N 9.084 7.537 1.143 20.401 -2.415 -4.420 CAL DWQ 18 DWQ CAK C12 C 0 1 Y N N 10.049 6.626 0.781 19.572 -1.509 -5.056 CAK DWQ 19 DWQ CAM C13 C 0 1 Y N N 10.991 6.190 1.682 18.941 -0.518 -4.332 CAM DWQ 20 DWQ CBQ C14 C 0 1 Y N N 10.979 6.668 2.963 19.143 -0.425 -2.954 CBQ DWQ 21 DWQ CBO C15 C 0 1 N N N 11.904 6.258 3.896 18.468 0.636 -2.175 CBO DWQ 22 DWQ OAD O6 O 0 1 N N N 11.620 6.175 5.067 18.645 0.716 -0.975 OAD DWQ 23 DWQ NBF N2 N 0 1 N N N 13.095 5.996 3.451 17.656 1.515 -2.796 NBF DWQ 24 DWQ CAT C16 C 0 1 N N N 14.151 5.558 4.345 16.987 2.565 -2.025 CAT DWQ 25 DWQ CAU C17 C 0 1 N N N 15.023 6.724 4.735 16.132 3.420 -2.963 CAU DWQ 26 DWQ OBH O7 O 0 1 N N N 14.385 7.376 5.790 15.078 2.621 -3.507 OBH DWQ 27 DWQ CAV C18 C 0 1 N N N 15.007 8.612 6.055 14.216 3.327 -4.400 CAV DWQ 28 DWQ CAW C19 C 0 1 N N N 14.306 9.680 5.253 13.132 2.380 -4.918 CAW DWQ 29 DWQ OBI O8 O 0 1 N N N 13.132 10.103 5.923 12.298 1.971 -3.832 OBI DWQ 30 DWQ CAX C20 C 0 1 N N N 12.116 10.353 4.966 11.247 1.079 -4.210 CAX DWQ 31 DWQ CAY C21 C 0 1 N N N 11.063 11.269 5.572 10.423 0.710 -2.975 CAY DWQ 32 DWQ OBJ O9 O 0 1 N N N 9.999 10.509 6.120 9.767 1.876 -2.474 OBJ DWQ 33 DWQ CAZ C22 C 0 1 N N N 8.777 11.226 6.019 8.966 1.640 -1.314 CAZ DWQ 34 DWQ CBB C23 C 0 1 N N N 8.828 12.533 6.822 8.316 2.951 -0.868 CBB DWQ 35 DWQ CBM C24 C 0 1 N N N 8.401 12.294 8.257 7.471 2.701 0.355 CBM DWQ 36 DWQ OAB O10 O 0 1 N N N 8.110 11.172 8.636 7.397 1.585 0.823 OAB DWQ 37 DWQ NBE N3 N 0 1 N N N 8.410 13.374 9.046 6.798 3.719 0.928 NBE DWQ 38 DWQ CAS C25 C 0 1 N N N 8.050 13.334 10.470 5.977 3.476 2.117 CAS DWQ 39 DWQ CAR C26 C 0 1 N N N 8.946 14.266 11.275 5.326 4.787 2.563 CAR DWQ 40 DWQ H1 H1 H 0 1 N N N 4.427 6.826 6.368 21.419 -4.253 5.020 H1 DWQ 41 DWQ H2 H2 H 0 1 N N N 6.837 7.158 4.447 18.949 -5.733 1.837 H2 DWQ 42 DWQ H3 H3 H 0 1 N N N 4.463 9.466 7.581 22.072 -7.459 4.546 H3 DWQ 43 DWQ H4 H4 H 0 1 N N N 4.017 11.833 7.937 24.015 -8.623 3.582 H4 DWQ 44 DWQ H5 H5 H 0 1 N N N 4.575 13.475 6.205 24.774 -8.078 1.305 H5 DWQ 45 DWQ H6 H6 H 0 1 N N N 5.550 12.710 4.092 23.593 -6.367 -0.013 H6 DWQ 46 DWQ H7 H7 H 0 1 N N N 7.546 11.617 3.582 23.036 -4.393 -0.445 H7 DWQ 47 DWQ H8 H8 H 0 1 N N N 6.556 11.551 2.084 21.963 -5.648 -1.111 H8 DWQ 48 DWQ H9 H9 H 0 1 N N N 7.587 8.655 3.600 22.232 -3.588 -2.865 H9 DWQ 49 DWQ H10 H10 H 0 1 N N N 10.001 7.958 4.329 20.139 -1.271 -1.246 H10 DWQ 50 DWQ H11 H11 H 0 1 N N N 8.347 7.871 0.427 20.893 -3.188 -4.992 H11 DWQ 51 DWQ H12 H12 H 0 1 N N N 10.067 6.246 -0.230 19.418 -1.578 -6.122 H12 DWQ 52 DWQ H13 H13 H 0 1 N N N 11.739 5.472 1.379 18.295 0.188 -4.832 H13 DWQ 53 DWQ H14 H14 H 0 1 N N N 13.288 6.098 2.475 17.515 1.451 -3.754 H14 DWQ 54 DWQ H15 H15 H 0 1 N N N 13.703 5.121 5.250 16.351 2.110 -1.266 H15 DWQ 55 DWQ H16 H16 H 0 1 N N N 14.765 4.799 3.837 17.736 3.194 -1.543 H16 DWQ 56 DWQ H17 H17 H 0 1 N N N 16.012 6.365 5.056 15.705 4.254 -2.406 H17 DWQ 57 DWQ H18 H18 H 0 1 N N N 15.140 7.410 3.883 16.752 3.803 -3.773 H18 DWQ 58 DWQ H19 H19 H 0 1 N N N 16.067 8.564 5.764 13.749 4.160 -3.873 H19 DWQ 59 DWQ H20 H20 H 0 1 N N N 14.931 8.843 7.128 14.797 3.709 -5.240 H20 DWQ 60 DWQ H21 H21 H 0 1 N N N 14.036 9.275 4.267 12.528 2.893 -5.667 H21 DWQ 61 DWQ H22 H22 H 0 1 N N N 14.981 10.539 5.124 13.600 1.503 -5.367 H22 DWQ 62 DWQ H23 H23 H 0 1 N N N 11.649 9.402 4.670 10.604 1.565 -4.944 H23 DWQ 63 DWQ H24 H24 H 0 1 N N N 12.556 10.836 4.081 11.676 0.176 -4.644 H24 DWQ 64 DWQ H25 H25 H 0 1 N N N 11.523 11.873 6.368 9.678 -0.038 -3.246 H25 DWQ 65 DWQ H26 H26 H 0 1 N N N 10.668 11.933 4.789 11.082 0.305 -2.207 H26 DWQ 66 DWQ H27 H27 H 0 1 N N N 8.587 11.462 4.962 8.191 0.911 -1.551 H27 DWQ 67 DWQ H28 H28 H 0 1 N N N 7.961 10.599 6.407 9.594 1.254 -0.511 H28 DWQ 68 DWQ H29 H29 H 0 1 N N N 9.856 12.924 6.811 9.091 3.679 -0.632 H29 DWQ 69 DWQ H30 H30 H 0 1 N N N 8.151 13.267 6.361 7.687 3.336 -1.671 H30 DWQ 70 DWQ H31 H31 H 0 1 N N N 8.675 14.252 8.647 6.857 4.611 0.553 H31 DWQ 71 DWQ H32 H32 H 0 1 N N N 7.003 13.649 10.587 5.201 2.747 1.881 H32 DWQ 72 DWQ H33 H33 H 0 1 N N N 8.168 12.306 10.844 6.605 3.091 2.920 H33 DWQ 73 DWQ H34 H34 H 0 1 N N N 9.437 15.168 10.881 6.102 5.516 2.800 H34 DWQ 74 DWQ H35 H35 H 0 1 N N N 9.112 14.203 12.361 4.698 5.173 1.760 H35 DWQ 75 DWQ C1 C27 C 0 1 N N N ? ? ? 4.469 4.534 3.805 C1 DWQ 76 DWQ O1 O11 O 0 1 N N N ? ? ? 3.861 5.758 4.222 O1 DWQ 77 DWQ C2 C28 C 0 1 N N N ? ? ? 3.034 5.631 5.380 C2 DWQ 78 DWQ C3 C29 C 0 1 N N N ? ? ? 2.439 6.996 5.734 C3 DWQ 79 DWQ O2 O12 O 0 1 N N N ? ? ? 1.562 7.418 4.688 O2 DWQ 80 DWQ C5 C30 C 0 1 N N N ? ? ? 0.950 8.689 4.920 C5 DWQ 81 DWQ C6 C31 C 0 1 N N N ? ? ? 0.037 9.038 3.743 C6 DWQ 82 DWQ O3 O13 O 0 1 N N N ? ? ? -1.042 8.104 3.683 O3 DWQ 83 DWQ C8 C32 C 0 1 N N N ? ? ? -1.958 8.341 2.612 C8 DWQ 84 DWQ C9 C33 C 0 1 N N N ? ? ? -3.066 7.287 2.645 C9 DWQ 85 DWQ C10 C34 C 0 1 N N N ? ? ? -4.047 7.541 1.499 C10 DWQ 86 DWQ N1 N4 N 0 1 N N N ? ? ? -5.108 6.532 1.531 N1 DWQ 87 DWQ C4 C35 C 0 1 N N N ? ? ? -6.091 6.558 0.609 C4 DWQ 88 DWQ O4 O14 O 0 1 N N N ? ? ? -6.097 7.417 -0.247 O4 DWQ 89 DWQ C11 C36 C 0 1 N N N ? ? ? -7.182 5.519 0.642 C11 DWQ 90 DWQ C7 C37 C 0 1 N N N ? ? ? -8.163 5.774 -0.504 C7 DWQ 91 DWQ O5 O15 O 0 1 N N N ? ? ? -9.198 4.789 -0.473 O5 DWQ 92 DWQ C13 C38 C 0 1 N N N ? ? ? -10.173 4.937 -1.508 C13 DWQ 93 DWQ C14 C39 C 0 1 N N N ? ? ? -11.226 3.835 -1.378 C14 DWQ 94 DWQ C15 C40 C 0 1 N N N ? ? ? -12.269 3.993 -2.486 C15 DWQ 95 DWQ C16 C41 C 0 1 N N N ? ? ? -13.323 2.891 -2.356 C16 DWQ 96 DWQ C17 C42 C 0 1 N N N ? ? ? -14.366 3.049 -3.464 C17 DWQ 97 DWQ O6 O16 O 0 1 N N N ? ? ? -15.350 2.020 -3.342 O6 DWQ 98 DWQ C19 C43 C 0 1 N N N ? ? ? -16.376 2.077 -4.335 C19 DWQ 99 DWQ C20 C44 C 0 1 N N N ? ? ? -17.368 0.935 -4.109 C20 DWQ 100 DWQ N2 N5 N 0 1 N N N ? ? ? -18.055 1.130 -2.829 N2 DWQ 101 DWQ C12 C45 C 0 1 N N N ? ? ? -18.980 0.240 -2.419 C12 DWQ 102 DWQ C18 C46 C 0 1 Y N N ? ? ? -19.673 0.437 -1.127 C18 DWQ 103 DWQ O7 O17 O 0 1 N N N ? ? ? -19.245 -0.725 -3.109 O7 DWQ 104 DWQ C21 C47 C 0 1 Y N N ? ? ? -20.631 -0.483 -0.700 C21 DWQ 105 DWQ C22 C48 C 0 1 Y N N ? ? ? -21.276 -0.291 0.512 C22 DWQ 106 DWQ C23 C49 C 0 1 Y N N ? ? ? -20.968 0.814 1.296 C23 DWQ 107 DWQ C24 C50 C 0 1 Y N N ? ? ? -20.019 1.725 0.873 C24 DWQ 108 DWQ C25 C51 C 0 1 Y N N ? ? ? -19.366 1.540 -0.329 C25 DWQ 109 DWQ N4 N6 N 0 1 N N N ? ? ? -22.238 -1.211 0.945 N4 DWQ 110 DWQ C27 C52 C 0 1 N N N ? ? ? -22.089 -2.522 0.671 C27 DWQ 111 DWQ C28 C53 C 0 1 N N N ? ? ? -23.068 -3.524 1.226 C28 DWQ 112 DWQ O8 O18 O 0 1 N N N ? ? ? -21.166 -2.895 -0.022 O8 DWQ 113 DWQ O9 O19 O 0 1 N N N ? ? ? -22.700 -4.837 0.798 O9 DWQ 114 DWQ C26 C54 C 0 1 Y N N ? ? ? -23.486 -5.864 1.214 C26 DWQ 115 DWQ C29 C55 C 0 1 Y N N ? ? ? -24.590 -5.614 2.017 C29 DWQ 116 DWQ C30 C56 C 0 1 Y N N ? ? ? -25.388 -6.660 2.439 C30 DWQ 117 DWQ C31 C57 C 0 1 Y N N ? ? ? -25.087 -7.956 2.061 C31 DWQ 118 DWQ C32 C58 C 0 1 Y N N ? ? ? -23.988 -8.208 1.261 C32 DWQ 119 DWQ C33 C59 C 0 1 Y N N ? ? ? -23.190 -7.164 0.832 C33 DWQ 120 DWQ P1 P2 P 0 1 N N N ? ? ? -21.749 -7.496 -0.218 P1 DWQ 121 DWQ O10 O20 O 0 1 N N N ? ? ? -20.561 -7.727 0.634 O10 DWQ 122 DWQ O11 O21 O 0 1 N N N ? ? ? -22.028 -8.803 -1.116 O11 DWQ 123 DWQ O12 O22 O 0 1 N N N ? ? ? -21.482 -6.232 -1.178 O12 DWQ 124 DWQ H36 H36 H 0 1 N N N ? ? ? 3.693 3.805 3.569 H36 DWQ 125 DWQ H37 H37 H 0 1 N N N ? ? ? 5.097 4.148 4.608 H37 DWQ 126 DWQ H38 H38 H 0 1 N N N ? ? ? 2.229 4.925 5.177 H38 DWQ 127 DWQ H39 H39 H 0 1 N N N ? ? ? 3.632 5.269 6.216 H39 DWQ 128 DWQ H40 H40 H 0 1 N N N ? ? ? 1.881 6.918 6.667 H40 DWQ 129 DWQ H41 H41 H 0 1 N N N ? ? ? 3.242 7.723 5.851 H41 DWQ 130 DWQ H42 H42 H 0 1 N N N ? ? ? 0.361 8.646 5.836 H42 DWQ 131 DWQ H43 H43 H 0 1 N N N ? ? ? 1.722 9.451 5.020 H43 DWQ 132 DWQ H44 H44 H 0 1 N N N ? ? ? -0.360 10.044 3.877 H44 DWQ 133 DWQ H45 H45 H 0 1 N N N ? ? ? 0.608 8.994 2.815 H45 DWQ 134 DWQ H46 H46 H 0 1 N N N ? ? ? -2.397 9.333 2.723 H46 DWQ 135 DWQ H47 H47 H 0 1 N N N ? ? ? -1.429 8.283 1.661 H47 DWQ 136 DWQ H48 H48 H 0 1 N N N ? ? ? -2.628 6.295 2.535 H48 DWQ 137 DWQ H49 H49 H 0 1 N N N ? ? ? -3.596 7.346 3.596 H49 DWQ 138 DWQ H50 H50 H 0 1 N N N ? ? ? -4.486 8.533 1.610 H50 DWQ 139 DWQ H51 H51 H 0 1 N N N ? ? ? -3.518 7.483 0.548 H51 DWQ 140 DWQ H52 H52 H 0 1 N N N ? ? ? -5.103 5.844 2.215 H52 DWQ 141 DWQ H53 H53 H 0 1 N N N ? ? ? -6.744 4.527 0.531 H53 DWQ 142 DWQ H54 H54 H 0 1 N N N ? ? ? -7.712 5.578 1.593 H54 DWQ 143 DWQ H55 H55 H 0 1 N N N ? ? ? -8.602 6.765 -0.393 H55 DWQ 144 DWQ H56 H56 H 0 1 N N N ? ? ? -7.634 5.715 -1.455 H56 DWQ 145 DWQ H57 H57 H 0 1 N N N ? ? ? -10.653 5.911 -1.418 H57 DWQ 146 DWQ H58 H58 H 0 1 N N N ? ? ? -9.685 4.860 -2.480 H58 DWQ 147 DWQ H59 H59 H 0 1 N N N ? ? ? -10.745 2.860 -1.468 H59 DWQ 148 DWQ H60 H60 H 0 1 N N N ? ? ? -11.714 3.911 -0.406 H60 DWQ 149 DWQ H61 H61 H 0 1 N N N ? ? ? -12.750 4.967 -2.396 H61 DWQ 150 DWQ H62 H62 H 0 1 N N N ? ? ? -11.782 3.917 -3.458 H62 DWQ 151 DWQ H63 H63 H 0 1 N N N ? ? ? -12.842 1.917 -2.446 H63 DWQ 152 DWQ H64 H64 H 0 1 N N N ? ? ? -13.810 2.967 -1.384 H64 DWQ 153 DWQ H65 H65 H 0 1 N N N ? ? ? -14.846 4.024 -3.374 H65 DWQ 154 DWQ H66 H66 H 0 1 N N N ? ? ? -13.878 2.973 -4.436 H66 DWQ 155 DWQ H67 H67 H 0 1 N N N ? ? ? -16.898 3.031 -4.263 H67 DWQ 156 DWQ H68 H68 H 0 1 N N N ? ? ? -15.930 1.981 -5.325 H68 DWQ 157 DWQ H69 H69 H 0 1 N N N ? ? ? -18.101 0.924 -4.916 H69 DWQ 158 DWQ H70 H70 H 0 1 N N N ? ? ? -16.832 -0.014 -4.093 H70 DWQ 159 DWQ H71 H71 H 0 1 N N N ? ? ? -17.844 1.899 -2.278 H71 DWQ 160 DWQ H72 H72 H 0 1 N N N ? ? ? -20.869 -1.341 -1.311 H72 DWQ 161 DWQ H73 H73 H 0 1 N N N ? ? ? -21.472 0.961 2.240 H73 DWQ 162 DWQ H74 H74 H 0 1 N N N ? ? ? -19.785 2.582 1.486 H74 DWQ 163 DWQ H75 H75 H 0 1 N N N ? ? ? -18.626 2.255 -0.657 H75 DWQ 164 DWQ H76 H76 H 0 1 N N N ? ? ? -23.012 -0.904 1.443 H76 DWQ 165 DWQ H77 H77 H 0 1 N N N ? ? ? -23.056 -3.479 2.315 H77 DWQ 166 DWQ H78 H78 H 0 1 N N N ? ? ? -24.070 -3.292 0.863 H78 DWQ 167 DWQ H79 H79 H 0 1 N N N ? ? ? -24.824 -4.602 2.313 H79 DWQ 168 DWQ H80 H80 H 0 1 N N N ? ? ? -26.247 -6.466 3.064 H80 DWQ 169 DWQ H81 H81 H 0 1 N N N ? ? ? -25.712 -8.772 2.392 H81 DWQ 170 DWQ H82 H82 H 0 1 N N N ? ? ? -23.756 -9.221 0.967 H82 DWQ 171 DWQ H83 H83 H 0 1 N N N ? ? ? -21.297 -9.040 -1.703 H83 DWQ 172 DWQ H84 H84 H 0 1 N N N ? ? ? -22.221 -6.022 -1.766 H84 DWQ 173 # 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 DWQ CAK CAL DOUB Y N 1 DWQ CAK CAM SING Y N 2 DWQ CAL CBP SING Y N 3 DWQ OAC CBN DOUB N N 4 DWQ CAM CBQ DOUB Y N 5 DWQ CBN NBG SING N N 6 DWQ CBN CBC SING N N 7 DWQ CBP NBG SING N N 8 DWQ CBP CAP DOUB Y N 9 DWQ CBC OBK SING N N 10 DWQ CBQ CAP SING Y N 11 DWQ CBQ CBO SING N N 12 DWQ NBF CBO SING N N 13 DWQ NBF CAT SING N N 14 DWQ OBK CBR SING N N 15 DWQ CBO OAD DOUB N N 16 DWQ CAT CAU SING N N 17 DWQ OAH PBT DOUB N N 18 DWQ CBR CAN DOUB Y N 19 DWQ CBR CBS SING Y N 20 DWQ CAU OBH SING N N 21 DWQ CAN CAI SING Y N 22 DWQ CAX CAY SING N N 23 DWQ CAX OBI SING N N 24 DWQ OAE PBT SING N N 25 DWQ CAW OBI SING N N 26 DWQ CAW CAV SING N N 27 DWQ PBT CBS SING N N 28 DWQ PBT OAG SING N N 29 DWQ CAY OBJ SING N N 30 DWQ CBS CAO DOUB Y N 31 DWQ OBH CAV SING N N 32 DWQ CAZ OBJ SING N N 33 DWQ CAZ CBB SING N N 34 DWQ CAI CAJ DOUB Y N 35 DWQ CAO CAJ SING Y N 36 DWQ CBB CBM SING N N 37 DWQ CBM OAB DOUB N N 38 DWQ CBM NBE SING N N 39 DWQ NBE CAS SING N N 40 DWQ CAS CAR SING N N 41 DWQ OAG H1 SING N N 42 DWQ OAE H2 SING N N 43 DWQ CAO H3 SING N N 44 DWQ CAJ H4 SING N N 45 DWQ CAI H5 SING N N 46 DWQ CAN H6 SING N N 47 DWQ CBC H7 SING N N 48 DWQ CBC H8 SING N N 49 DWQ NBG H9 SING N N 50 DWQ CAP H10 SING N N 51 DWQ CAL H11 SING N N 52 DWQ CAK H12 SING N N 53 DWQ CAM H13 SING N N 54 DWQ NBF H14 SING N N 55 DWQ CAT H15 SING N N 56 DWQ CAT H16 SING N N 57 DWQ CAU H17 SING N N 58 DWQ CAU H18 SING N N 59 DWQ CAV H19 SING N N 60 DWQ CAV H20 SING N N 61 DWQ CAW H21 SING N N 62 DWQ CAW H22 SING N N 63 DWQ CAX H23 SING N N 64 DWQ CAX H24 SING N N 65 DWQ CAY H25 SING N N 66 DWQ CAY H26 SING N N 67 DWQ CAZ H27 SING N N 68 DWQ CAZ H28 SING N N 69 DWQ CBB H29 SING N N 70 DWQ CBB H30 SING N N 71 DWQ NBE H31 SING N N 72 DWQ CAS H32 SING N N 73 DWQ CAS H33 SING N N 74 DWQ CAR H34 SING N N 75 DWQ CAR H35 SING N N 76 DWQ CAR C1 SING N N 77 DWQ C1 O1 SING N N 78 DWQ O1 C2 SING N N 79 DWQ C2 C3 SING N N 80 DWQ C3 O2 SING N N 81 DWQ O2 C5 SING N N 82 DWQ C5 C6 SING N N 83 DWQ C6 O3 SING N N 84 DWQ O3 C8 SING N N 85 DWQ C8 C9 SING N N 86 DWQ C9 C10 SING N N 87 DWQ C10 N1 SING N N 88 DWQ N1 C4 SING N N 89 DWQ C4 O4 DOUB N N 90 DWQ C4 C11 SING N N 91 DWQ C11 C7 SING N N 92 DWQ C7 O5 SING N N 93 DWQ O5 C13 SING N N 94 DWQ C13 C14 SING N N 95 DWQ C14 C15 SING N N 96 DWQ C15 C16 SING N N 97 DWQ C16 C17 SING N N 98 DWQ C17 O6 SING N N 99 DWQ O6 C19 SING N N 100 DWQ C19 C20 SING N N 101 DWQ C20 N2 SING N N 102 DWQ N2 C12 SING N N 103 DWQ C12 C18 SING N N 104 DWQ C12 O7 DOUB N N 105 DWQ C18 C21 SING Y N 106 DWQ C21 C22 DOUB Y N 107 DWQ C22 C23 SING Y N 108 DWQ C23 C24 DOUB Y N 109 DWQ C24 C25 SING Y N 110 DWQ C25 C18 DOUB Y N 111 DWQ C22 N4 SING N N 112 DWQ N4 C27 SING N N 113 DWQ C27 C28 SING N N 114 DWQ C27 O8 DOUB N N 115 DWQ C28 O9 SING N N 116 DWQ O9 C26 SING N N 117 DWQ C26 C29 SING Y N 118 DWQ C29 C30 DOUB Y N 119 DWQ C30 C31 SING Y N 120 DWQ C31 C32 DOUB Y N 121 DWQ C32 C33 SING Y N 122 DWQ C33 C26 DOUB Y N 123 DWQ C33 P1 SING N N 124 DWQ P1 O10 DOUB N N 125 DWQ P1 O11 SING N N 126 DWQ P1 O12 SING N N 127 DWQ C1 H36 SING N N 128 DWQ C1 H37 SING N N 129 DWQ C2 H38 SING N N 130 DWQ C2 H39 SING N N 131 DWQ C3 H40 SING N N 132 DWQ C3 H41 SING N N 133 DWQ C5 H42 SING N N 134 DWQ C5 H43 SING N N 135 DWQ C6 H44 SING N N 136 DWQ C6 H45 SING N N 137 DWQ C8 H46 SING N N 138 DWQ C8 H47 SING N N 139 DWQ C9 H48 SING N N 140 DWQ C9 H49 SING N N 141 DWQ C10 H50 SING N N 142 DWQ C10 H51 SING N N 143 DWQ N1 H52 SING N N 144 DWQ C11 H53 SING N N 145 DWQ C11 H54 SING N N 146 DWQ C7 H55 SING N N 147 DWQ C7 H56 SING N N 148 DWQ C13 H57 SING N N 149 DWQ C13 H58 SING N N 150 DWQ C14 H59 SING N N 151 DWQ C14 H60 SING N N 152 DWQ C15 H61 SING N N 153 DWQ C15 H62 SING N N 154 DWQ C16 H63 SING N N 155 DWQ C16 H64 SING N N 156 DWQ C17 H65 SING N N 157 DWQ C17 H66 SING N N 158 DWQ C19 H67 SING N N 159 DWQ C19 H68 SING N N 160 DWQ C20 H69 SING N N 161 DWQ C20 H70 SING N N 162 DWQ N2 H71 SING N N 163 DWQ C21 H72 SING N N 164 DWQ C23 H73 SING N N 165 DWQ C24 H74 SING N N 166 DWQ C25 H75 SING N N 167 DWQ N4 H76 SING N N 168 DWQ C28 H77 SING N N 169 DWQ C28 H78 SING N N 170 DWQ C29 H79 SING N N 171 DWQ C30 H80 SING N N 172 DWQ C31 H81 SING N N 173 DWQ C32 H82 SING N N 174 DWQ O11 H83 SING N N 175 DWQ O12 H84 SING N N 176 # 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 DWQ InChI InChI 1.03 ;InChI=1S/C59H84N6O22P2/c66-54(20-30-78-26-6-1-7-27-79-32-24-62-58(70)46-12-8-14-48(42-46)64-56(68)44-86-50-16-2-4-18-52(50)88(72,73)74)60-22-10-28-80-34-38-84-39-35-81-29-11-23-61-55(67)21-31-82-36-40-85-41-37-83-33-25-63-59(71)47-13-9-15-49(43-47)65-57(69)45-87-51-17-3-5-19-53(51)89(75,76)77/h2-5,8-9,12-19,42-43H,1,6-7,10-11,20-41,44-45H2,(H,60,66)(H,61,67)(H,62,70)(H,63,71)(H,64,68)(H,65,69)(H2,72,73,74)(H2,75,76,77) ; DWQ InChIKey InChI 1.03 IKWDUQXAKREGBK-UHFFFAOYSA-N DWQ SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(=O)NCCOCCCCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3" DWQ SMILES CACTVS 3.385 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(=O)NCCOCCCCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3" DWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(=O)NCCOCCCCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O)O" DWQ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)OCC(=O)Nc2cccc(c2)C(=O)NCCOCCCCCOCCC(=O)NCCCOCCOCCOCCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O)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 DWQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[2-[2-oxidanylidene-2-[[3-[2-[5-[3-oxidanylidene-3-[3-[2-[2-[3-[3-[2-[2-[2-[[3-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]propoxy]pentoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DWQ "Create component" 2018-02-03 RCSB DWQ "Initial release" 2018-07-04 RCSB #