data_PDK # _chem_comp.id PDK _chem_comp.name "(10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetradecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosan-1-oic acid 10-oxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H87 N4 O17 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PE-DTPA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-30 _chem_comp.pdbx_modified_date 2021-03-01 _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 1011.184 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PDK _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 3A7C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 PDK C C C 0 1 N N N -30.252 -17.173 1.874 9.988 -1.829 -1.960 C PDK 1 PDK N N N 0 1 N N N -29.866 -15.533 -0.160 9.729 0.218 -0.676 N PDK 2 PDK O O O 0 1 N N N -29.227 -16.876 2.550 9.874 -2.393 -0.898 O PDK 3 PDK CA CA C 0 1 N N N -30.138 -16.989 0.309 9.988 -0.323 -2.017 CA PDK 4 PDK C43 C43 C 0 1 N N N -19.499 -6.058 -14.753 -2.920 -7.191 -0.607 C43 PDK 5 PDK C44 C44 C 0 1 N N N -20.174 -6.164 -13.173 -3.244 -5.889 0.127 C44 PDK 6 PDK C58 C58 C 0 1 N N N -21.237 -9.567 -10.400 -17.541 0.369 0.747 C58 PDK 7 PDK C59 C59 C 0 1 N N N -19.482 -9.432 -10.722 -18.948 0.856 0.396 C59 PDK 8 PDK OAD OAD O 0 1 N N N -32.408 -10.847 0.845 14.486 -0.920 2.774 OAD PDK 9 PDK OAE OAE O 0 1 N N N -34.644 -11.783 -2.445 15.090 3.301 0.913 OAE PDK 10 PDK OAF OAF O 0 1 N N N -25.987 -11.436 3.572 4.036 -1.156 0.781 OAF PDK 11 PDK OAG OAG O 0 1 N N N -29.141 -12.269 -1.266 5.727 2.389 0.877 OAG PDK 12 PDK OAH OAH O 0 1 N N N -31.239 -10.232 -6.317 -7.153 4.573 -0.748 OAH PDK 13 PDK OAI OAI O 0 1 N N N -24.753 -7.531 -7.224 -3.535 1.538 0.786 OAI PDK 14 PDK OAJ OAJ O 0 1 N N N -29.324 -5.514 -2.811 0.521 6.033 -1.814 OAJ PDK 15 PDK OAL OAL O 0 1 N N N -34.572 -11.425 0.821 14.778 -2.949 1.949 OAL PDK 16 PDK OAM OAM O 0 1 N N N -33.655 -11.655 -4.504 13.161 2.597 1.729 OAM PDK 17 PDK OAN OAN O 0 1 N N N -27.166 -13.285 4.483 4.165 -3.083 -0.293 OAN PDK 18 PDK OAO OAO O 0 1 N N N -31.138 -6.463 -4.245 0.255 7.046 0.483 OAO PDK 19 PDK CAX CAX C 0 1 N N N -22.823 -10.018 -10.927 -16.513 1.401 0.277 CAX PDK 20 PDK CAZ CAZ C 0 1 N N N -24.266 -10.037 -10.358 -15.105 0.914 0.627 CAZ PDK 21 PDK CBB CBB C 0 1 N N N -25.177 -11.244 -10.832 -14.077 1.945 0.157 CBB PDK 22 PDK CBD CBD C 0 1 N N N -26.621 -11.184 -10.211 -12.670 1.459 0.508 CBD PDK 23 PDK CBE CBE C 0 1 N N N -21.642 -5.796 -13.009 -2.856 -4.698 -0.752 CBE PDK 24 PDK CBF CBF C 0 1 N N N -27.785 -11.505 -11.256 -11.642 2.490 0.038 CBF PDK 25 PDK CBG CBG C 0 1 N N N -21.936 -5.991 -11.496 -3.180 -3.395 -0.018 CBG PDK 26 PDK CBH CBH C 0 1 N N N -29.237 -11.817 -10.653 -10.234 2.003 0.388 CBH PDK 27 PDK CBI CBI C 0 1 N N N -23.357 -5.680 -11.087 -2.792 -2.204 -0.897 CBI PDK 28 PDK CBJ CBJ C 0 1 N N N -29.506 -11.811 -9.135 -9.207 3.034 -0.082 CBJ PDK 29 PDK CBK CBK C 0 1 N N N -23.689 -5.868 -9.563 -3.116 -0.902 -0.162 CBK PDK 30 PDK CBL CBL C 0 1 N N N -29.875 -9.500 -1.368 4.128 4.515 0.441 CBL PDK 31 PDK CBM CBM C 0 1 N N N -29.596 -8.373 -1.448 3.081 5.488 -0.106 CBM PDK 32 PDK CBN CBN C 0 1 N N N -30.788 -10.900 -8.606 -7.799 2.548 0.268 CBN PDK 33 PDK CBO CBO C 0 1 N N N -25.163 -5.921 -9.070 -2.728 0.289 -1.041 CBO PDK 34 PDK CBP CBP C 0 1 N N N -30.695 -15.317 -1.403 10.800 -0.154 0.257 CBP PDK 35 PDK CBQ CBQ C 0 1 N N N -28.351 -15.320 -0.510 8.419 -0.219 -0.176 CBQ PDK 36 PDK CBR CBR C 0 1 N N N -32.061 -14.550 -1.251 12.104 0.526 -0.165 CBR PDK 37 PDK CBS CBS C 0 1 N N N -27.424 -14.790 0.709 7.315 0.580 -0.871 CBS PDK 38 PDK CBT CBT C 0 1 N N N -28.944 -7.924 -6.912 -4.559 4.368 -0.464 CBT PDK 39 PDK CBU CBU C 0 1 N N N -28.325 -6.879 -5.278 -2.165 5.078 -0.531 CBU PDK 40 PDK CBW CBW C 0 1 N N N -33.001 -12.963 -0.001 13.483 -1.280 0.673 CBW PDK 41 PDK CBX CBX C 0 1 N N N -32.252 -12.608 -2.670 14.378 0.966 0.541 CBX PDK 42 PDK CBY CBY C 0 1 N N N -26.050 -13.629 2.249 5.754 -1.271 -0.827 CBY PDK 43 PDK CBZ CBZ C 0 1 N N N -27.768 -12.098 0.776 4.931 1.006 -0.861 CBZ PDK 44 PDK NCA NCA N 0 1 N N N -29.098 -10.192 -0.496 4.108 3.282 -0.350 NCA PDK 45 PDK OCB OCB O 0 1 N N N -29.492 -8.923 -7.292 -5.477 3.347 0.008 OCB PDK 46 PDK OCC OCC O 0 1 N N N -30.460 -7.921 -2.299 1.775 4.938 0.083 OCC PDK 47 PDK OCD OCD O 0 1 N N N -28.865 -7.622 -4.049 -0.837 4.734 -0.129 OCD PDK 48 PDK OCE OCE O 0 1 N N N -27.032 -6.868 -7.387 -2.789 2.753 -0.902 OCE PDK 49 PDK CCG CCG C 0 1 N N N -33.342 -11.621 0.608 14.285 -1.703 1.876 CCG PDK 50 PDK CCH CCH C 0 1 N N N -33.638 -11.962 -3.246 14.165 2.348 1.105 CCH PDK 51 PDK CCI CCI C 0 1 N N N -26.423 -12.691 3.538 4.589 -1.832 -0.054 CCI PDK 52 PDK CCJ CCJ C 0 1 N N N -28.736 -11.523 -0.434 4.952 2.275 -0.048 CCJ PDK 53 PDK CCK CCK C 0 1 N N N -30.509 -10.025 -7.409 -6.786 3.564 -0.195 CCK PDK 54 PDK CCL CCL C 0 1 N N N -25.608 -6.857 -7.800 -3.047 1.572 -0.319 CCL PDK 55 PDK CCM CCM C 0 1 N N R -27.512 -7.715 -6.237 -3.123 3.948 -0.147 CCM PDK 56 PDK NCO NCO N 0 1 N N N -31.983 -13.078 -1.112 13.175 0.154 0.769 NCO PDK 57 PDK NCP NCP N 0 1 N N N -26.713 -13.369 0.851 6.003 0.113 -0.402 NCP PDK 58 PDK PCQ PCQ P 0 1 N N N -29.821 -6.862 -3.346 0.430 5.695 -0.376 PCQ PDK 59 PDK OXT OXT O 0 1 N N N -31.381 -17.618 2.288 10.120 -2.543 -3.089 OXT PDK 60 PDK C39 C39 C 0 1 N N N -18.148 -8.662 -10.722 -19.976 -0.175 0.867 C39 PDK 61 PDK C40 C40 C 0 1 N N N -17.059 -9.751 -10.722 -21.384 0.312 0.516 C40 PDK 62 PDK C41 C41 C 0 1 N N N -15.726 -8.981 -10.722 -22.412 -0.720 0.986 C41 PDK 63 PDK C42 C42 C 0 1 N N N -18.165 -5.288 -14.753 -3.308 -8.382 0.272 C42 PDK 64 PDK C431 C431 C 0 0 N N N -17.076 -6.377 -14.753 -2.984 -9.685 -0.462 C431 PDK 65 PDK C441 C441 C 0 0 N N N -15.743 -5.607 -14.753 -3.372 -10.875 0.417 C441 PDK 66 PDK C45 C45 C 0 1 N N N -14.654 -6.696 -14.753 -3.049 -12.178 -0.317 C45 PDK 67 PDK C46 C46 C 0 1 N N N -13.320 -5.926 -14.753 -3.437 -13.369 0.562 C46 PDK 68 PDK C47 C47 C 0 1 N N N -12.231 -7.015 -14.753 -3.113 -14.672 -0.172 C47 PDK 69 PDK H1 H1 H 0 1 N N N -31.268 -5.522 -4.216 0.189 6.900 1.437 H1 PDK 70 PDK H1A H1A H 0 1 N N N -31.091 -17.311 -0.136 10.958 0.027 -2.369 H1A PDK 71 PDK H2A H2A H 0 1 N N N -29.304 -17.615 -0.042 9.209 0.015 -2.701 H2A PDK 72 PDK H143 H143 H 0 0 N N N -19.319 -7.076 -15.129 -3.481 -7.231 -1.541 H143 PDK 73 PDK H243 H243 H 0 0 N N N -20.210 -5.532 -15.406 -1.853 -7.231 -0.822 H243 PDK 74 PDK H144 H144 H 0 0 N N N -20.069 -7.210 -12.851 -4.312 -5.849 0.343 H144 PDK 75 PDK H244 H244 H 0 0 N N N -19.599 -5.478 -12.534 -2.684 -5.849 1.061 H244 PDK 76 PDK H158 H158 H 0 0 N N N -21.176 -10.234 -9.528 -17.459 0.241 1.826 H158 PDK 77 PDK H258 H258 H 0 0 N N N -21.438 -8.500 -10.225 -17.352 -0.583 0.252 H258 PDK 78 PDK H159 H159 H 0 0 N N N -19.162 -10.253 -10.064 -19.137 1.809 0.891 H159 PDK 79 PDK H259 H259 H 0 0 N N N -19.531 -9.615 -11.806 -19.030 0.985 -0.683 H259 PDK 80 PDK H12 H12 H 0 1 N N N -35.369 -11.401 -2.926 14.909 4.172 1.293 H12 PDK 81 PDK H13 H13 H 0 1 N N N -34.694 -10.565 1.205 15.287 -3.175 2.740 H13 PDK 82 PDK H14 H14 H 0 1 N N N -27.336 -12.669 5.186 3.414 -3.399 0.228 H14 PDK 83 PDK H1AX H1AX H 0 0 N N N -22.951 -9.352 -11.793 -16.595 1.529 -0.802 H1AX PDK 84 PDK H2AX H2AX H 0 0 N N N -22.673 -11.085 -11.146 -16.702 2.353 0.772 H2AX PDK 85 PDK H1AZ H1AZ H 0 0 N N N -24.187 -10.094 -9.262 -15.024 0.785 1.707 H1AZ PDK 86 PDK H2AZ H2AZ H 0 0 N N N -24.759 -9.107 -10.678 -14.917 -0.039 0.132 H2AZ PDK 87 PDK H1BB H1BB H 0 0 N N N -25.266 -11.205 -11.928 -14.159 2.074 -0.922 H1BB PDK 88 PDK H2BB H2BB H 0 0 N N N -24.701 -12.185 -10.519 -14.266 2.898 0.652 H2BB PDK 89 PDK H1BD H1BD H 0 0 N N N -26.675 -11.927 -9.401 -12.588 1.330 1.587 H1BD PDK 90 PDK H2BD H2BD H 0 0 N N N -26.783 -10.168 -9.822 -12.481 0.506 0.013 H2BD PDK 91 PDK H1BE H1BE H 0 0 N N N -21.825 -4.756 -13.316 -1.788 -4.738 -0.967 H1BE PDK 92 PDK H2BE H2BE H 0 0 N N N -22.283 -6.446 -13.623 -3.417 -4.738 -1.686 H2BE PDK 93 PDK H1BF H1BF H 0 0 N N N -27.473 -12.395 -11.823 -11.724 2.619 -1.042 H1BF PDK 94 PDK H2BF H2BF H 0 0 N N N -27.888 -10.623 -11.905 -11.831 3.443 0.532 H2BF PDK 95 PDK H1BG H1BG H 0 0 N N N -21.737 -7.044 -11.248 -4.248 -3.355 0.198 H1BG PDK 96 PDK H2BG H2BG H 0 0 N N N -21.270 -5.320 -10.935 -2.620 -3.355 0.916 H2BG PDK 97 PDK H1BH H1BH H 0 0 N N N -29.902 -11.048 -11.073 -10.153 1.875 1.467 H1BH PDK 98 PDK H2BH H2BH H 0 0 N N N -29.485 -12.834 -10.992 -10.046 1.051 -0.107 H2BH PDK 99 PDK H1BI H1BI H 0 0 N N N -23.548 -4.626 -11.337 -1.724 -2.244 -1.112 H1BI PDK 100 PDK H2BI H2BI H 0 0 N N N -24.017 -6.354 -11.653 -3.353 -2.244 -1.831 H2BI PDK 101 PDK H1BJ H1BJ H 0 0 N N N -29.704 -12.851 -8.838 -9.288 3.163 -1.161 H1BJ PDK 102 PDK H2BJ H2BJ H 0 0 N N N -28.604 -11.413 -8.648 -9.395 3.987 0.413 H2BJ PDK 103 PDK H1BK H1BK H 0 0 N N N -23.241 -6.830 -9.274 -4.184 -0.862 0.053 H1BK PDK 104 PDK H2BK H2BK H 0 0 N N N -23.230 -5.011 -9.047 -2.556 -0.862 0.771 H2BK PDK 105 PDK H1BL H1BL H 0 0 N N N -29.758 -9.953 -2.364 5.115 4.971 0.378 H1BL PDK 106 PDK H2BL H2BL H 0 0 N N N -30.918 -9.571 -1.027 3.900 4.283 1.481 H2BL PDK 107 PDK H1BM H1BM H 0 0 N N N -29.677 -7.864 -0.476 3.155 6.437 0.424 H1BM PDK 108 PDK H2BM H2BM H 0 0 N N N -28.564 -8.233 -1.802 3.256 5.650 -1.169 H2BM PDK 109 PDK H1BN H1BN H 0 0 N N N -31.092 -10.243 -9.434 -7.717 2.419 1.347 H1BN PDK 110 PDK H2BN H2BN H 0 0 N N N -31.596 -11.593 -8.329 -7.610 1.595 -0.227 H2BN PDK 111 PDK H1BO H1BO H 0 0 N N N -25.417 -4.890 -8.782 -1.660 0.249 -1.257 H1BO PDK 112 PDK H2BO H2BO H 0 0 N N N -25.749 -6.285 -9.927 -3.289 0.249 -1.975 H2BO PDK 113 PDK H1BP H1BP H 0 0 N N N -30.933 -16.314 -1.803 10.533 0.166 1.264 H1BP PDK 114 PDK H2BP H2BP H 0 0 N N N -30.077 -14.730 -2.099 10.934 -1.236 0.244 H2BP PDK 115 PDK H1BQ H1BQ H 0 0 N N N -27.947 -16.289 -0.837 8.286 -1.281 -0.385 H1BQ PDK 116 PDK H2BQ H2BQ H 0 0 N N N -28.299 -14.573 -1.315 8.367 -0.052 0.900 H2BQ PDK 117 PDK H1BR H1BR H 0 0 N N N -32.653 -14.760 -2.154 12.372 0.206 -1.171 H1BR PDK 118 PDK H2BR H2BR H 0 0 N N N -32.551 -14.936 -0.345 11.970 1.608 -0.151 H2BR PDK 119 PDK H1BS H1BS H 0 0 N N N -28.089 -14.838 1.584 7.429 1.638 -0.636 H1BS PDK 120 PDK H2BS H2BS H 0 0 N N N -26.588 -15.504 0.731 7.387 0.437 -1.949 H2BS PDK 121 PDK H1BT H1BT H 0 0 N N N -29.635 -7.540 -6.147 -4.673 4.489 -1.542 H1BT PDK 122 PDK H2BT H2BT H 0 0 N N N -28.876 -7.317 -7.827 -4.780 5.313 0.032 H2BT PDK 123 PDK H1BU H1BU H 0 0 N N N -29.189 -6.485 -5.833 -2.469 5.998 -0.032 H1BU PDK 124 PDK H2BU H2BU H 0 0 N N N -27.678 -6.067 -4.916 -2.190 5.224 -1.611 H2BU PDK 125 PDK H1BW H1BW H 0 0 N N N -32.613 -13.577 0.825 14.059 -1.468 -0.233 H1BW PDK 126 PDK H2BW H2BW H 0 0 N N N -33.943 -13.351 -0.417 12.554 -1.849 0.637 H2BW PDK 127 PDK H1BX H1BX H 0 0 N N N -31.492 -11.835 -2.857 14.572 1.036 -0.529 H1BX PDK 128 PDK H2BX H2BX H 0 0 N N N -32.113 -13.526 -3.260 15.230 0.500 1.036 H2BX PDK 129 PDK H1BY H1BY H 0 0 N N N -24.967 -13.513 2.095 6.641 -1.875 -0.637 H1BY PDK 130 PDK H2BY H2BY H 0 0 N N N -26.333 -14.654 2.531 5.525 -1.288 -1.893 H2BY PDK 131 PDK H1BZ H1BZ H 0 0 N N N -28.495 -12.347 1.563 3.968 0.511 -0.738 H1BZ PDK 132 PDK H2BZ H2BZ H 0 0 N N N -27.117 -11.237 0.988 5.085 1.246 -1.913 H2BZ PDK 133 PDK HNCA HNCA H 0 0 N N N -28.716 -9.633 0.240 3.488 3.190 -1.090 HNCA PDK 134 PDK HCM HCM H 0 1 N N N -26.738 -8.397 -5.855 -3.032 3.741 0.919 HCM PDK 135 PDK H67 H67 H 0 1 N N N -31.360 -17.707 3.234 10.118 -3.506 -3.001 H67 PDK 136 PDK H68 H68 H 0 1 N N N -18.063 -8.020 -11.611 -19.788 -1.128 0.372 H68 PDK 137 PDK H69 H69 H 0 1 N N N -18.063 -8.020 -9.833 -19.894 -0.304 1.946 H69 PDK 138 PDK H70 H70 H 0 1 N N N -17.143 -10.393 -9.833 -21.573 1.264 1.011 H70 PDK 139 PDK H71 H71 H 0 1 N N N -17.143 -10.393 -11.611 -21.466 0.440 -0.563 H71 PDK 140 PDK H72 H72 H 0 1 N N N -14.889 -9.695 -10.722 -23.414 -0.373 0.737 H72 PDK 141 PDK H73 H73 H 0 1 N N N -15.668 -8.349 -11.620 -22.223 -1.672 0.491 H73 PDK 142 PDK H74 H74 H 0 1 N N N -15.668 -8.349 -9.824 -22.330 -0.848 2.065 H74 PDK 143 PDK H75 H75 H 0 1 N N N -18.080 -4.646 -15.642 -2.748 -8.342 1.206 H75 PDK 144 PDK H76 H76 H 0 1 N N N -18.080 -4.646 -13.864 -4.376 -8.342 0.488 H76 PDK 145 PDK H77 H77 H 0 1 N N N -17.160 -7.019 -13.864 -3.545 -9.725 -1.396 H77 PDK 146 PDK H78 H78 H 0 1 N N N -17.160 -7.019 -15.642 -1.917 -9.725 -0.677 H78 PDK 147 PDK H79 H79 H 0 1 N N N -15.659 -4.965 -15.642 -2.812 -10.835 1.351 H79 PDK 148 PDK H80 H80 H 0 1 N N N -15.659 -4.965 -13.864 -4.440 -10.835 0.632 H80 PDK 149 PDK H81 H81 H 0 1 N N N -14.739 -7.338 -13.864 -3.609 -12.218 -1.251 H81 PDK 150 PDK H82 H82 H 0 1 N N N -14.739 -7.338 -15.642 -1.981 -12.218 -0.532 H82 PDK 151 PDK H83 H83 H 0 1 N N N -13.235 -5.284 -15.642 -2.876 -13.329 1.496 H83 PDK 152 PDK H84 H84 H 0 1 N N N -13.235 -5.284 -13.864 -4.504 -13.329 0.777 H84 PDK 153 PDK H85 H85 H 0 1 N N N -11.238 -6.541 -14.753 -3.389 -15.520 0.454 H85 PDK 154 PDK H86 H86 H 0 1 N N N -12.339 -7.641 -13.855 -3.673 -14.712 -1.106 H86 PDK 155 PDK H87 H87 H 0 1 N N N -12.339 -7.641 -15.651 -2.045 -14.712 -0.387 H87 PDK 156 # # 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 PDK C OXT SING N N 1 PDK C O DOUB N N 2 PDK N CA SING N N 3 PDK CA C SING N N 4 PDK C43 C44 SING N N 5 PDK C44 CBE SING N N 6 PDK C59 C58 SING N N 7 PDK OAG CCJ DOUB N N 8 PDK OAM CCH DOUB N N 9 PDK OAO PCQ SING N N 10 PDK CAX C58 SING N N 11 PDK CAX CAZ SING N N 12 PDK CBB CAZ SING N N 13 PDK CBB CBD SING N N 14 PDK CBE CBG SING N N 15 PDK CBF CBH SING N N 16 PDK CBF CBD SING N N 17 PDK CBG CBI SING N N 18 PDK CBH CBJ SING N N 19 PDK CBI CBK SING N N 20 PDK CBJ CBN SING N N 21 PDK CBK CBO SING N N 22 PDK CBL NCA SING N N 23 PDK CBM CBL SING N N 24 PDK CBN CCK SING N N 25 PDK CBO CCL SING N N 26 PDK CBP CBR SING N N 27 PDK CBP N SING N N 28 PDK CBQ N SING N N 29 PDK CBQ CBS SING N N 30 PDK CBR NCO SING N N 31 PDK CBS NCP SING N N 32 PDK CBT CCM SING N N 33 PDK CBU OCD SING N N 34 PDK CBW CCG SING N N 35 PDK CBX NCO SING N N 36 PDK CBY CCI SING N N 37 PDK CBZ NCP SING N N 38 PDK NCA CCJ SING N N 39 PDK OCB CBT SING N N 40 PDK OCC CBM SING N N 41 PDK OCD PCQ SING N N 42 PDK OCE CCM SING N N 43 PDK CCG OAL SING N N 44 PDK CCG OAD DOUB N N 45 PDK CCH CBX SING N N 46 PDK CCH OAE SING N N 47 PDK CCI OAF DOUB N N 48 PDK CCI OAN SING N N 49 PDK CCJ CBZ SING N N 50 PDK CCK OCB SING N N 51 PDK CCK OAH DOUB N N 52 PDK CCL OCE SING N N 53 PDK CCL OAI DOUB N N 54 PDK CCM CBU SING N N 55 PDK NCO CBW SING N N 56 PDK NCP CBY SING N N 57 PDK PCQ OAJ DOUB N N 58 PDK PCQ OCC SING N N 59 PDK C59 C39 SING N N 60 PDK C39 C40 SING N N 61 PDK C40 C41 SING N N 62 PDK C43 C42 SING N N 63 PDK C42 C431 SING N N 64 PDK C431 C441 SING N N 65 PDK C441 C45 SING N N 66 PDK C45 C46 SING N N 67 PDK C46 C47 SING N N 68 PDK OAO H1 SING N N 69 PDK CA H1A SING N N 70 PDK CA H2A SING N N 71 PDK C43 H143 SING N N 72 PDK C43 H243 SING N N 73 PDK C44 H144 SING N N 74 PDK C44 H244 SING N N 75 PDK C58 H158 SING N N 76 PDK C58 H258 SING N N 77 PDK C59 H159 SING N N 78 PDK C59 H259 SING N N 79 PDK OAE H12 SING N N 80 PDK OAL H13 SING N N 81 PDK OAN H14 SING N N 82 PDK CAX H1AX SING N N 83 PDK CAX H2AX SING N N 84 PDK CAZ H1AZ SING N N 85 PDK CAZ H2AZ SING N N 86 PDK CBB H1BB SING N N 87 PDK CBB H2BB SING N N 88 PDK CBD H1BD SING N N 89 PDK CBD H2BD SING N N 90 PDK CBE H1BE SING N N 91 PDK CBE H2BE SING N N 92 PDK CBF H1BF SING N N 93 PDK CBF H2BF SING N N 94 PDK CBG H1BG SING N N 95 PDK CBG H2BG SING N N 96 PDK CBH H1BH SING N N 97 PDK CBH H2BH SING N N 98 PDK CBI H1BI SING N N 99 PDK CBI H2BI SING N N 100 PDK CBJ H1BJ SING N N 101 PDK CBJ H2BJ SING N N 102 PDK CBK H1BK SING N N 103 PDK CBK H2BK SING N N 104 PDK CBL H1BL SING N N 105 PDK CBL H2BL SING N N 106 PDK CBM H1BM SING N N 107 PDK CBM H2BM SING N N 108 PDK CBN H1BN SING N N 109 PDK CBN H2BN SING N N 110 PDK CBO H1BO SING N N 111 PDK CBO H2BO SING N N 112 PDK CBP H1BP SING N N 113 PDK CBP H2BP SING N N 114 PDK CBQ H1BQ SING N N 115 PDK CBQ H2BQ SING N N 116 PDK CBR H1BR SING N N 117 PDK CBR H2BR SING N N 118 PDK CBS H1BS SING N N 119 PDK CBS H2BS SING N N 120 PDK CBT H1BT SING N N 121 PDK CBT H2BT SING N N 122 PDK CBU H1BU SING N N 123 PDK CBU H2BU SING N N 124 PDK CBW H1BW SING N N 125 PDK CBW H2BW SING N N 126 PDK CBX H1BX SING N N 127 PDK CBX H2BX SING N N 128 PDK CBY H1BY SING N N 129 PDK CBY H2BY SING N N 130 PDK CBZ H1BZ SING N N 131 PDK CBZ H2BZ SING N N 132 PDK NCA HNCA SING N N 133 PDK CCM HCM SING N N 134 PDK OXT H67 SING N N 135 PDK C39 H68 SING N N 136 PDK C39 H69 SING N N 137 PDK C40 H70 SING N N 138 PDK C40 H71 SING N N 139 PDK C41 H72 SING N N 140 PDK C41 H73 SING N N 141 PDK C41 H74 SING N N 142 PDK C42 H75 SING N N 143 PDK C42 H76 SING N N 144 PDK C431 H77 SING N N 145 PDK C431 H78 SING N N 146 PDK C441 H79 SING N N 147 PDK C441 H80 SING N N 148 PDK C45 H81 SING N N 149 PDK C45 H82 SING N N 150 PDK C46 H83 SING N N 151 PDK C46 H84 SING N N 152 PDK C47 H85 SING N N 153 PDK C47 H86 SING N N 154 PDK C47 H87 SING N N 155 # # 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 PDK SMILES ACDLabs 11.02 "O=C(NCCOP(=O)(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O" PDK SMILES_CANONICAL CACTVS 3.352 "CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)OC(=O)CCCCCCCCCCCCC" PDK SMILES CACTVS 3.352 "CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)OC(=O)CCCCCCCCCCCCC" PDK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)C[N@](CC[N@@](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCC" PDK SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCC" PDK InChI InChI 1.03 "InChI=1S/C47H87N4O17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-46(61)65-38-40(68-47(62)26-24-22-20-18-16-14-12-10-8-6-4-2)39-67-69(63,64)66-32-27-48-41(52)33-50(35-43(55)56)30-28-49(34-42(53)54)29-31-51(36-44(57)58)37-45(59)60/h40H,3-39H2,1-2H3,(H,48,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,63,64)/t40-/m1/s1" PDK InChIKey InChI 1.03 DAAFWSGIXJNAQE-RRHRGVEJSA-N # # 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 PDK "SYSTEMATIC NAME" ACDLabs 11.02 "(10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetradecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosan-1-oic acid 10-oxide" PDK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethylamino]-2-oxo-ethyl]amino]ethyl]amino]ethanoic 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 PDK "Create component" 2009-09-30 PDBJ PDK "Modify descriptor" 2011-06-04 RCSB PDK "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PDK _pdbx_chem_comp_synonyms.name PE-DTPA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##