data_DWE # _chem_comp.id DWE _chem_comp.name ;[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H66 N6 O20 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 1133.035 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DWE _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 6FNA _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 DWE OAG O1 O 0 1 N N N 4.994 7.368 6.625 13.361 6.663 1.521 OAG DWE 1 DWE PBT P1 P 0 1 N N N 5.559 8.170 5.363 14.293 5.897 2.588 PBT DWE 2 DWE OAH O2 O 0 1 N N N 4.633 7.635 4.173 13.834 6.211 3.959 OAH DWE 3 DWE OAE O3 O 0 1 N N N 6.944 7.734 5.090 14.196 4.309 2.341 OAE DWE 4 DWE CBS C1 C 0 1 Y N N 5.246 9.880 5.588 16.013 6.437 2.387 CBS DWE 5 DWE CAO C2 C 0 1 Y N N 4.761 10.349 6.811 16.485 7.521 3.101 CAO DWE 6 DWE CAJ C3 C 0 1 Y N N 4.511 11.710 6.992 17.796 7.933 2.949 CAJ DWE 7 DWE CAI C4 C 0 1 Y N N 4.752 12.612 5.957 18.637 7.262 2.081 CAI DWE 8 DWE CAN C5 C 0 1 Y N N 5.238 12.158 4.734 18.170 6.178 1.364 CAN DWE 9 DWE CBR C6 C 0 1 Y N N 5.493 10.792 4.557 16.857 5.758 1.520 CBR DWE 10 DWE OBK O4 O 0 1 N N N 5.964 10.274 3.386 16.395 4.692 0.815 OBK DWE 11 DWE CBC C7 C 0 1 N N N 7.009 11.038 2.752 17.316 4.050 -0.068 CBC DWE 12 DWE CBN C8 C 0 1 N N N 8.073 10.095 2.208 16.630 2.898 -0.758 CBN DWE 13 DWE OAC O5 O 0 1 N N N 8.724 10.443 1.225 15.468 2.652 -0.516 OAC DWE 14 DWE NBG N1 N 0 1 N N N 8.205 8.921 2.873 17.310 2.142 -1.643 NBG DWE 15 DWE CBP C9 C 0 1 Y N N 9.107 8.021 2.477 16.704 1.015 -2.211 CBP DWE 16 DWE CAP C10 C 0 1 Y N N 10.082 7.564 3.369 15.349 1.029 -2.501 CAP DWE 17 DWE CAL C11 C 0 1 Y N N 9.061 7.508 1.180 17.463 -0.116 -2.488 CAL DWE 18 DWE CAK C12 C 0 1 Y N N 9.995 6.568 0.762 16.869 -1.231 -3.049 CAK DWE 19 DWE CAM C13 C 0 1 Y N N 10.968 6.122 1.653 15.520 -1.229 -3.337 CAM DWE 20 DWE CBQ C14 C 0 1 Y N N 11.034 6.620 2.964 14.750 -0.097 -3.067 CBQ DWE 21 DWE CBO C15 C 0 1 N N N 12.007 6.168 3.870 13.304 -0.092 -3.375 CBO DWE 22 DWE OAD O6 O 0 1 N N N 11.711 5.970 5.050 12.636 0.896 -3.138 OAD DWE 23 DWE NBF N2 N 0 1 N N N 13.241 5.945 3.369 12.727 -1.183 -3.917 NBF DWE 24 DWE CAT C16 C 0 1 N N N 14.356 5.444 4.163 11.294 -1.178 -4.221 CAT DWE 25 DWE CAU C17 C 0 1 N N N 15.133 6.673 4.645 10.896 -2.527 -4.824 CAU DWE 26 DWE OBH O7 O 0 1 N N N 14.360 7.405 5.607 11.071 -3.555 -3.847 OBH DWE 27 DWE CAV C18 C 0 1 N N N 14.824 8.734 5.772 10.726 -4.862 -4.311 CAV DWE 28 DWE CAW C19 C 0 1 N N N 14.005 9.586 4.786 10.952 -5.877 -3.189 CAW DWE 29 DWE OBI O8 O 0 1 N N N 12.831 10.096 5.439 10.051 -5.607 -2.114 OBI DWE 30 DWE CAX C20 C 0 1 N N N 11.946 10.617 4.470 10.180 -6.504 -1.008 CAX DWE 31 DWE CAY C21 C 0 1 N N N 10.912 11.418 5.252 9.172 -6.122 0.078 CAY DWE 32 DWE OBJ O9 O 0 1 N N N 10.123 10.555 6.103 7.844 -6.318 -0.414 OBJ DWE 33 DWE CAZ C22 C 0 1 N N N 8.745 10.884 6.163 6.821 -5.989 0.527 CAZ DWE 34 DWE CBB C23 C 0 1 N N N 8.600 12.300 6.801 5.449 -6.235 -0.104 CBB DWE 35 DWE CBM C24 C 0 1 N N N 8.189 12.285 8.277 4.370 -5.889 0.889 CBM DWE 36 DWE OAB O10 O 0 1 N N N 7.840 11.238 8.826 4.668 -5.485 1.993 OAB DWE 37 DWE NBE N3 N 0 1 N N N 8.245 13.487 8.905 3.073 -6.028 0.550 NBE DWE 38 DWE CAS C25 C 0 1 N N N 7.861 13.617 10.306 2.023 -5.691 1.516 CAS DWE 39 DWE CAR C26 C 0 1 N N N 9.009 14.298 11.039 0.651 -5.938 0.884 CAR DWE 40 DWE NBD N4 N 0 1 N N N 8.636 14.368 12.458 -0.398 -5.601 1.850 NBD DWE 41 DWE H1 H1 H 0 1 N N N 4.282 6.803 6.349 13.605 6.503 0.599 H1 DWE 42 DWE H2 H2 H 0 1 N N N 6.967 7.241 4.278 13.303 3.950 2.432 H2 DWE 43 DWE H3 H3 H 0 1 N N N 4.579 9.656 7.619 15.829 8.047 3.780 H3 DWE 44 DWE H4 H4 H 0 1 N N N 4.129 12.066 7.938 18.163 8.781 3.508 H4 DWE 45 DWE H5 H5 H 0 1 N N N 4.561 13.665 6.104 19.661 7.586 1.963 H5 DWE 46 DWE H6 H6 H 0 1 N N N 5.417 12.854 3.928 18.827 5.654 0.686 H6 DWE 47 DWE H7 H7 H 0 1 N N N 7.464 11.717 3.488 17.663 4.765 -0.814 H7 DWE 48 DWE H8 H8 H 0 1 N N N 6.583 11.625 1.925 18.167 3.677 0.502 H8 DWE 49 DWE H9 H9 H 0 1 N N N 7.624 8.729 3.664 18.218 2.379 -1.887 H9 DWE 50 DWE H10 H10 H 0 1 N N N 10.101 7.943 4.380 14.759 1.908 -2.290 H10 DWE 51 DWE H11 H11 H 0 1 N N N 8.295 7.844 0.497 18.520 -0.123 -2.265 H11 DWE 52 DWE H12 H12 H 0 1 N N N 9.967 6.186 -0.248 17.464 -2.107 -3.262 H12 DWE 53 DWE H13 H13 H 0 1 N N N 11.684 5.381 1.330 15.060 -2.103 -3.776 H13 DWE 54 DWE H14 H14 H 0 1 N N N 13.399 6.134 2.400 13.260 -1.971 -4.105 H14 DWE 55 DWE H15 H15 H 0 1 N N N 13.982 4.869 5.023 10.728 -1.008 -3.305 H15 DWE 56 DWE H16 H16 H 0 1 N N N 15.003 4.803 3.547 11.076 -0.383 -4.935 H16 DWE 57 DWE H17 H17 H 0 1 N N N 16.076 6.347 5.109 9.851 -2.493 -5.132 H17 DWE 58 DWE H18 H18 H 0 1 N N N 15.353 7.323 3.786 11.524 -2.737 -5.690 H18 DWE 59 DWE H19 H19 H 0 1 N N N 15.896 8.798 5.535 9.678 -4.877 -4.609 H19 DWE 60 DWE H20 H20 H 0 1 N N N 14.655 9.074 6.805 11.351 -5.121 -5.166 H20 DWE 61 DWE H21 H21 H 0 1 N N N 13.705 8.965 3.929 10.774 -6.884 -3.568 H21 DWE 62 DWE H22 H22 H 0 1 N N N 14.620 10.427 4.432 11.979 -5.800 -2.830 H22 DWE 63 DWE H23 H23 H 0 1 N N N 11.460 9.801 3.915 9.986 -7.523 -1.342 H23 DWE 64 DWE H24 H24 H 0 1 N N N 12.486 11.269 3.767 11.190 -6.440 -0.604 H24 DWE 65 DWE H25 H25 H 0 1 N N N 11.430 12.162 5.875 9.329 -6.749 0.956 H25 DWE 66 DWE H26 H26 H 0 1 N N N 10.245 11.932 4.544 9.308 -5.076 0.349 H26 DWE 67 DWE H27 H27 H 0 1 N N N 8.321 10.889 5.148 6.930 -6.613 1.414 H27 DWE 68 DWE H28 H28 H 0 1 N N N 8.213 10.144 6.779 6.909 -4.939 0.808 H28 DWE 69 DWE H29 H29 H 0 1 N N N 9.568 12.817 6.718 5.340 -5.612 -0.992 H29 DWE 70 DWE H30 H30 H 0 1 N N N 7.837 12.856 6.236 5.361 -7.285 -0.384 H30 DWE 71 DWE H31 H31 H 0 1 N N N 8.553 14.294 8.401 2.834 -6.351 -0.333 H31 DWE 72 DWE H32 H32 H 0 1 N N N 6.949 14.226 10.390 2.132 -6.315 2.403 H32 DWE 73 DWE H33 H33 H 0 1 N N N 7.678 12.622 10.738 2.111 -4.641 1.796 H33 DWE 74 DWE H34 H34 H 0 1 N N N 9.932 13.712 10.920 0.543 -5.314 -0.003 H34 DWE 75 DWE H35 H35 H 0 1 N N N 9.163 15.311 10.639 0.564 -6.987 0.604 H35 DWE 76 DWE H36 H36 H 0 1 N N N 8.728 14.792 13.359 -0.159 -5.277 2.733 H36 DWE 77 DWE C1 C27 C 0 1 N N N ? ? ? -1.695 -5.740 1.511 C1 DWE 78 DWE C2 C28 C 0 1 N N N ? ? ? -2.774 -5.393 2.504 C2 DWE 79 DWE O1 O11 O 0 1 N N N ? ? ? -1.993 -6.144 0.407 O1 DWE 80 DWE C3 C29 C 0 1 N N N ? ? ? -4.146 -5.639 1.873 C3 DWE 81 DWE O2 O12 O 0 1 N N N ? ? ? -5.169 -5.311 2.814 O2 DWE 82 DWE C5 C30 C 0 1 N N N ? ? ? -6.497 -5.506 2.322 C5 DWE 83 DWE C6 C31 C 0 1 N N N ? ? ? -7.505 -5.125 3.408 C6 DWE 84 DWE O3 O13 O 0 1 N N N ? ? ? -7.405 -3.726 3.681 O3 DWE 85 DWE C8 C32 C 0 1 N N N ? ? ? -8.309 -3.263 4.686 C8 DWE 86 DWE C9 C33 C 0 1 N N N ? ? ? -8.115 -1.760 4.894 C9 DWE 87 DWE O4 O14 O 0 1 N N N ? ? ? -8.485 -1.063 3.704 O4 DWE 88 DWE C7 C34 C 0 1 N N N ? ? ? -8.341 0.356 3.792 C7 DWE 89 DWE C10 C35 C 0 1 N N N ? ? ? -8.763 0.996 2.468 C10 DWE 90 DWE N1 N5 N 0 1 N N N ? ? ? -10.193 0.765 2.249 N1 DWE 91 DWE H37 H37 H 0 1 N N N ? ? ? -2.665 -6.016 3.391 H37 DWE 92 DWE H38 H38 H 0 1 N N N ? ? ? -2.686 -4.343 2.784 H38 DWE 93 DWE H39 H39 H 0 1 N N N ? ? ? -4.255 -5.016 0.985 H39 DWE 94 DWE H40 H40 H 0 1 N N N ? ? ? -4.234 -6.689 1.592 H40 DWE 95 DWE H41 H41 H 0 1 N N N ? ? ? -6.654 -4.880 1.444 H41 DWE 96 DWE H42 H42 H 0 1 N N N ? ? ? -6.633 -6.553 2.051 H42 DWE 97 DWE H43 H43 H 0 1 N N N ? ? ? -8.513 -5.357 3.066 H43 DWE 98 DWE H44 H44 H 0 1 N N N ? ? ? -7.291 -5.688 4.316 H44 DWE 99 DWE H45 H45 H 0 1 N N N ? ? ? -9.334 -3.457 4.370 H45 DWE 100 DWE H46 H46 H 0 1 N N N ? ? ? -8.111 -3.788 5.621 H46 DWE 101 DWE H47 H47 H 0 1 N N N ? ? ? -8.740 -1.424 5.722 H47 DWE 102 DWE H48 H48 H 0 1 N N N ? ? ? -7.069 -1.557 5.124 H48 DWE 103 DWE H49 H49 H 0 1 N N N ? ? ? -8.970 0.736 4.597 H49 DWE 104 DWE H50 H50 H 0 1 N N N ? ? ? -7.299 0.603 3.999 H50 DWE 105 DWE H51 H51 H 0 1 N N N ? ? ? -8.570 2.068 2.504 H51 DWE 106 DWE H52 H52 H 0 1 N N N ? ? ? -8.194 0.551 1.652 H52 DWE 107 DWE H53 H53 H 0 1 N N N ? ? ? -10.710 0.269 2.903 H53 DWE 108 DWE C4 C36 C 0 1 N N N ? ? ? -10.790 1.241 1.138 C4 DWE 109 DWE C11 C37 C 0 1 Y N N ? ? ? -12.231 1.008 0.918 C11 DWE 110 DWE C12 C38 C 0 1 Y N N ? ? ? -12.852 1.502 -0.233 C12 DWE 111 DWE C13 C39 C 0 1 Y N N ? ? ? -14.196 1.282 -0.437 C13 DWE 112 DWE C14 C40 C 0 1 Y N N ? ? ? -14.936 0.571 0.502 C14 DWE 113 DWE C15 C41 C 0 1 Y N N ? ? ? -14.321 0.079 1.650 C15 DWE 114 DWE C16 C42 C 0 1 Y N N ? ? ? -12.976 0.290 1.856 C16 DWE 115 DWE O5 O15 O 0 1 N N N ? ? ? -10.142 1.862 0.319 O5 DWE 116 DWE N2 N6 N 0 1 N N N ? ? ? -16.297 0.351 0.294 N2 DWE 117 DWE C18 C43 C 0 1 N N N ? ? ? -17.041 1.280 -0.338 C18 DWE 118 DWE C19 C44 C 0 1 N N N ? ? ? -18.484 0.995 -0.666 C19 DWE 119 DWE O6 O16 O 0 1 N N N ? ? ? -19.053 2.125 -1.331 O6 DWE 120 DWE O7 O17 O 0 1 N N N ? ? ? -16.549 2.346 -0.643 O7 DWE 121 DWE C17 C45 C 0 1 Y N N ? ? ? -20.358 2.031 -1.698 C17 DWE 122 DWE C20 C46 C 0 1 Y N N ? ? ? -21.076 0.875 -1.425 C20 DWE 123 DWE C21 C47 C 0 1 Y N N ? ? ? -22.402 0.782 -1.799 C21 DWE 124 DWE C22 C48 C 0 1 Y N N ? ? ? -23.015 1.840 -2.446 C22 DWE 125 DWE C23 C49 C 0 1 Y N N ? ? ? -22.302 2.992 -2.720 C23 DWE 126 DWE C24 C50 C 0 1 Y N N ? ? ? -20.977 3.092 -2.341 C24 DWE 127 DWE P1 P2 P 0 1 N N N ? ? ? -20.042 4.605 -2.701 P1 DWE 128 DWE O8 O18 O 0 1 N N N ? ? ? -19.397 4.483 -4.027 O8 DWE 129 DWE O10 O19 O 0 1 N N N ? ? ? -21.043 5.866 -2.705 O10 DWE 130 DWE O9 O20 O 0 1 N N N ? ? ? -18.914 4.819 -1.573 O9 DWE 131 DWE H54 H54 H 0 1 N N N ? ? ? -12.278 2.054 -0.962 H54 DWE 132 DWE H55 H55 H 0 1 N N N ? ? ? -14.676 1.663 -1.326 H55 DWE 133 DWE H56 H56 H 0 1 N N N ? ? ? -14.899 -0.473 2.377 H56 DWE 134 DWE H57 H57 H 0 1 N N N ? ? ? -12.500 -0.093 2.747 H57 DWE 135 DWE H58 H58 H 0 1 N N N ? ? ? -16.708 -0.471 0.603 H58 DWE 136 DWE H59 H59 H 0 1 N N N ? ? ? -18.543 0.123 -1.318 H59 DWE 137 DWE H60 H60 H 0 1 N N N ? ? ? -19.034 0.799 0.254 H60 DWE 138 DWE H61 H61 H 0 1 N N N ? ? ? -20.598 0.049 -0.920 H61 DWE 139 DWE H62 H62 H 0 1 N N N ? ? ? -22.961 -0.117 -1.587 H62 DWE 140 DWE H63 H63 H 0 1 N N N ? ? ? -24.052 1.765 -2.738 H63 DWE 141 DWE H64 H64 H 0 1 N N N ? ? ? -22.783 3.816 -3.225 H64 DWE 142 DWE H65 H65 H 0 1 N N N ? ? ? -20.611 6.711 -2.891 H65 DWE 143 DWE H66 H66 H 0 1 N N N ? ? ? -19.266 4.908 -0.676 H66 DWE 144 # 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 DWE CAK CAL DOUB Y N 1 DWE CAK CAM SING Y N 2 DWE CAL CBP SING Y N 3 DWE OAC CBN DOUB N N 4 DWE CAM CBQ DOUB Y N 5 DWE CBN CBC SING N N 6 DWE CBN NBG SING N N 7 DWE CBP NBG SING N N 8 DWE CBP CAP DOUB Y N 9 DWE CBC OBK SING N N 10 DWE CBQ CAP SING Y N 11 DWE CBQ CBO SING N N 12 DWE NBF CBO SING N N 13 DWE NBF CAT SING N N 14 DWE OBK CBR SING N N 15 DWE CBO OAD DOUB N N 16 DWE CAT CAU SING N N 17 DWE OAH PBT DOUB N N 18 DWE CAX CAY SING N N 19 DWE CAX OBI SING N N 20 DWE CBR CAN DOUB Y N 21 DWE CBR CBS SING Y N 22 DWE CAU OBH SING N N 23 DWE CAN CAI SING Y N 24 DWE CAW OBI SING N N 25 DWE CAW CAV SING N N 26 DWE OAE PBT SING N N 27 DWE CAY OBJ SING N N 28 DWE PBT CBS SING N N 29 DWE PBT OAG SING N N 30 DWE CBS CAO DOUB Y N 31 DWE OBH CAV SING N N 32 DWE CAI CAJ DOUB Y N 33 DWE OBJ CAZ SING N N 34 DWE CAZ CBB SING N N 35 DWE CBB CBM SING N N 36 DWE CAO CAJ SING Y N 37 DWE CBM OAB DOUB N N 38 DWE CBM NBE SING N N 39 DWE NBE CAS SING N N 40 DWE CAS CAR SING N N 41 DWE CAR NBD SING N N 42 DWE OAG H1 SING N N 43 DWE OAE H2 SING N N 44 DWE CAO H3 SING N N 45 DWE CAJ H4 SING N N 46 DWE CAI H5 SING N N 47 DWE CAN H6 SING N N 48 DWE CBC H7 SING N N 49 DWE CBC H8 SING N N 50 DWE NBG H9 SING N N 51 DWE CAP H10 SING N N 52 DWE CAL H11 SING N N 53 DWE CAK H12 SING N N 54 DWE CAM H13 SING N N 55 DWE NBF H14 SING N N 56 DWE CAT H15 SING N N 57 DWE CAT H16 SING N N 58 DWE CAU H17 SING N N 59 DWE CAU H18 SING N N 60 DWE CAV H19 SING N N 61 DWE CAV H20 SING N N 62 DWE CAW H21 SING N N 63 DWE CAW H22 SING N N 64 DWE CAX H23 SING N N 65 DWE CAX H24 SING N N 66 DWE CAY H25 SING N N 67 DWE CAY H26 SING N N 68 DWE CAZ H27 SING N N 69 DWE CAZ H28 SING N N 70 DWE CBB H29 SING N N 71 DWE CBB H30 SING N N 72 DWE NBE H31 SING N N 73 DWE CAS H32 SING N N 74 DWE CAS H33 SING N N 75 DWE CAR H34 SING N N 76 DWE CAR H35 SING N N 77 DWE NBD H36 SING N N 78 DWE NBD C1 SING N N 79 DWE C1 C2 SING N N 80 DWE C1 O1 DOUB N N 81 DWE C2 C3 SING N N 82 DWE C3 O2 SING N N 83 DWE O2 C5 SING N N 84 DWE C5 C6 SING N N 85 DWE C6 O3 SING N N 86 DWE O3 C8 SING N N 87 DWE C8 C9 SING N N 88 DWE C9 O4 SING N N 89 DWE O4 C7 SING N N 90 DWE C7 C10 SING N N 91 DWE C10 N1 SING N N 92 DWE C2 H37 SING N N 93 DWE C2 H38 SING N N 94 DWE C3 H39 SING N N 95 DWE C3 H40 SING N N 96 DWE C5 H41 SING N N 97 DWE C5 H42 SING N N 98 DWE C6 H43 SING N N 99 DWE C6 H44 SING N N 100 DWE C8 H45 SING N N 101 DWE C8 H46 SING N N 102 DWE C9 H47 SING N N 103 DWE C9 H48 SING N N 104 DWE C7 H49 SING N N 105 DWE C7 H50 SING N N 106 DWE C10 H51 SING N N 107 DWE C10 H52 SING N N 108 DWE N1 H53 SING N N 109 DWE N1 C4 SING N N 110 DWE C4 C11 SING N N 111 DWE C11 C12 SING Y N 112 DWE C12 C13 DOUB Y N 113 DWE C13 C14 SING Y N 114 DWE C14 C15 DOUB Y N 115 DWE C15 C16 SING Y N 116 DWE C16 C11 DOUB Y N 117 DWE C4 O5 DOUB N N 118 DWE C14 N2 SING N N 119 DWE N2 C18 SING N N 120 DWE C18 C19 SING N N 121 DWE C19 O6 SING N N 122 DWE C18 O7 DOUB N N 123 DWE O6 C17 SING N N 124 DWE C17 C20 SING Y N 125 DWE C20 C21 DOUB Y N 126 DWE C21 C22 SING Y N 127 DWE C22 C23 DOUB Y N 128 DWE C23 C24 SING Y N 129 DWE C24 C17 DOUB Y N 130 DWE C24 P1 SING N N 131 DWE P1 O8 DOUB N N 132 DWE P1 O10 SING N N 133 DWE P1 O9 SING N N 134 DWE C12 H54 SING N N 135 DWE C13 H55 SING N N 136 DWE C15 H56 SING N N 137 DWE C16 H57 SING N N 138 DWE N2 H58 SING N N 139 DWE C19 H59 SING N N 140 DWE C19 H60 SING N N 141 DWE C20 H61 SING N N 142 DWE C21 H62 SING N N 143 DWE C22 H63 SING N N 144 DWE C23 H64 SING N N 145 DWE O10 H65 SING N N 146 DWE O9 H66 SING N N 147 # 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 DWE InChI InChI 1.03 ;InChI=1S/C50H66N6O20P2/c57-45(16-22-69-26-30-73-32-28-71-24-20-53-49(61)37-12-14-39(15-13-37)55-47(59)35-75-41-8-1-3-10-43(41)77(63,64)65)51-18-19-52-46(58)17-23-70-27-31-74-33-29-72-25-21-54-50(62)38-6-5-7-40(34-38)56-48(60)36-76-42-9-2-4-11-44(42)78(66,67)68/h1-15,34H,16-33,35-36H2,(H,51,57)(H,52,58)(H,53,61)(H,54,62)(H,55,59)(H,56,60)(H2,63,64,65)(H2,66,67,68) ; DWE InChIKey InChI 1.03 IJJNCSHPFORWPU-UHFFFAOYSA-N DWE SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3" DWE SMILES CACTVS 3.385 "O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3" DWE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O)O" DWE SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=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 DWE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]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 DWE "Create component" 2018-02-03 RCSB DWE "Initial release" 2018-07-04 RCSB #