data_EDE # _chem_comp.id EDE _chem_comp.name "EDEINE B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H59 N11 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-04-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 781.900 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EDE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1I95 _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 EDE N1 N1 N 0 1 N N N 22.515 108.809 127.000 1.431 -1.161 -9.476 N1 EDE 1 EDE C2 C2 C 0 1 N N N 21.926 110.119 126.763 0.413 -1.336 -8.437 C2 EDE 2 EDE C3 C3 C 0 1 N N S 20.875 110.042 125.642 0.834 -2.465 -7.495 C3 EDE 3 EDE C4 C4 C 0 1 N N N 21.344 109.508 124.275 -0.213 -2.644 -6.426 C4 EDE 4 EDE N5 N5 N 0 1 N N N 22.675 109.421 124.077 -0.512 -1.624 -5.598 N5 EDE 5 EDE C6 C6 C 0 1 N N S 23.285 109.743 122.789 -1.531 -1.798 -4.560 C6 EDE 6 EDE C7 C7 C 0 1 N N N 22.803 111.101 122.241 -2.202 -0.477 -4.287 C7 EDE 7 EDE N8 N8 N 0 1 N N N 21.557 111.409 122.644 -3.179 -0.395 -3.362 N8 EDE 8 EDE C9 C9 C 0 1 N N R 21.199 112.813 122.807 -3.832 0.888 -3.098 C9 EDE 9 EDE C10 C10 C 0 1 N N N 19.905 112.920 123.636 -4.291 0.936 -1.639 C10 EDE 10 EDE C11 C11 C 0 1 N N N 18.623 112.479 122.905 -3.079 0.780 -0.718 C11 EDE 11 EDE C12 C12 C 0 1 N N N 17.829 113.667 122.336 -3.539 0.828 0.740 C12 EDE 12 EDE C13 C13 C 0 1 N N S 16.312 113.424 122.261 -2.327 0.673 1.661 C13 EDE 13 EDE C14 C14 C 0 1 N N R 15.912 111.997 122.689 -2.786 0.720 3.120 C14 EDE 14 EDE C15 C15 C 0 1 N N N 16.303 110.913 121.672 -1.575 0.565 4.042 C15 EDE 15 EDE C16 C16 C 0 1 N N N 16.865 109.666 122.362 -2.027 0.612 5.478 C16 EDE 16 EDE N17 N17 N 0 1 N N N 15.991 108.654 122.486 -1.126 0.494 6.473 N17 EDE 17 EDE C18 C18 C 0 1 N N N 16.393 107.482 123.251 -1.565 0.540 7.870 C18 EDE 18 EDE C19 C19 C 0 1 N N N 15.362 107.187 124.346 -0.372 0.386 8.777 C19 EDE 19 EDE N20 N20 N 0 1 N N N 15.567 107.858 125.493 -0.537 0.398 10.115 N20 EDE 20 EDE C21 C21 C 0 1 N N N 14.717 107.599 126.644 0.622 0.249 10.997 C21 EDE 21 EDE C22 C22 C 0 1 N N N 15.108 108.500 127.819 0.163 0.297 12.456 C22 EDE 22 EDE C23 C23 C 0 1 N N N 14.461 108.028 129.125 1.374 0.141 13.377 C23 EDE 23 EDE N24 N24 N 0 1 N N N 14.921 108.783 130.293 0.933 0.187 14.778 N24 EDE 24 EDE C25 C25 C 0 1 N N N 14.589 108.127 131.557 2.138 0.033 15.605 C25 EDE 25 EDE C26 C26 C 0 1 N N N 15.111 108.884 132.783 1.749 0.072 17.084 C26 EDE 26 EDE C27 C27 C 0 1 N N N 14.900 108.083 134.074 3.003 -0.088 17.945 C27 EDE 27 EDE C28 C28 C 0 1 N N N 15.409 108.809 135.322 2.614 -0.049 19.425 C28 EDE 28 EDE C29 C29 C 0 1 N N N 15.185 107.973 136.555 3.850 -0.207 20.273 C29 EDE 29 EDE C30 C30 C 0 1 N N N 23.728 108.502 126.561 1.272 -0.216 -10.424 C30 EDE 30 EDE C31 C31 C 0 1 N N N 23.913 106.988 126.247 2.319 -0.037 -11.492 C31 EDE 31 EDE C32 C32 C 0 1 N N S 24.905 106.271 127.184 1.898 1.091 -12.435 C32 EDE 32 EDE N33 N33 N 0 1 N N N 25.979 106.924 127.752 0.613 0.753 -13.061 N33 EDE 33 EDE C34 C34 C 0 1 Y N N 25.306 104.915 126.658 2.945 1.271 -13.503 C34 EDE 34 EDE C35 C35 C 0 1 Y N N 25.301 103.801 127.494 3.598 2.483 -13.633 C35 EDE 35 EDE C36 C36 C 0 1 Y N N 25.633 102.545 126.999 4.559 2.650 -14.612 C36 EDE 36 EDE C37 C37 C 0 1 Y N N 25.981 102.396 125.665 4.868 1.600 -15.465 C37 EDE 37 EDE C38 C38 C 0 1 Y N N 25.997 103.500 124.829 4.211 0.385 -15.333 C38 EDE 38 EDE C39 C39 C 0 1 Y N N 25.659 104.753 125.324 3.256 0.221 -14.349 C39 EDE 39 EDE O40 O40 O 0 1 N N N 26.319 101.154 125.165 5.812 1.762 -16.429 O40 EDE 40 EDE O41 O41 O 0 1 N N N 24.293 109.341 125.810 0.286 0.489 -10.417 O41 EDE 41 EDE O42 O42 O 0 1 N N N 19.803 109.228 126.056 0.970 -3.679 -8.237 O42 EDE 42 EDE O43 O43 O 0 1 N N N 20.496 109.145 123.470 -0.786 -3.707 -6.312 O43 EDE 43 EDE O44 O44 O 0 1 N N N 23.597 111.932 121.822 -1.863 0.512 -4.901 O44 EDE 44 EDE C45 C45 C 0 1 N N N 22.982 108.613 121.796 -0.869 -2.308 -3.277 C45 EDE 45 EDE N46 N46 N 0 1 N N N 23.293 107.290 122.331 -0.215 -3.596 -3.543 N46 EDE 46 EDE C47 C47 C 0 1 N N N 21.105 113.503 121.430 -5.025 1.042 -4.006 C47 EDE 47 EDE O48 O48 O 0 1 N N N 20.380 113.093 120.575 -5.374 2.142 -4.363 O48 EDE 48 EDE O49 O49 O 0 1 N N N 22.244 114.163 121.149 -5.699 -0.042 -4.417 O49 EDE 49 EDE N50 N50 N 0 1 N N N 15.596 114.453 123.007 -1.673 -0.615 1.396 N50 EDE 50 EDE O51 O51 O 0 1 N N N 16.582 111.703 123.889 -3.423 1.973 3.378 O51 EDE 51 EDE O52 O52 O 0 1 N N N 18.046 109.581 122.678 -3.203 0.756 5.739 O52 EDE 52 EDE O53 O53 O 0 1 N N N 14.539 106.339 124.413 0.736 0.252 8.304 O53 EDE 53 EDE N54 N54 N 0 1 N N N 14.132 108.388 137.485 5.006 -0.347 19.711 N54 EDE 54 EDE N55 N55 N 0 1 N N N 16.351 107.367 137.208 3.748 -0.203 21.639 N55 EDE 55 EDE H1 H1 H 0 1 N N N 22.047 108.057 127.506 2.219 -1.726 -9.482 H1 EDE 56 EDE H21 1H2 H 0 1 N N N 21.504 110.559 127.696 -0.540 -1.587 -8.902 H21 EDE 57 EDE H22 2H2 H 0 1 N N N 22.702 110.890 126.551 0.309 -0.410 -7.871 H22 EDE 58 EDE H3 H3 H 0 1 N N N 20.598 111.109 125.476 1.787 -2.214 -7.031 H3 EDE 59 EDE H5 H5 H 0 1 N N N 23.212 109.116 124.888 -0.054 -0.774 -5.690 H5 EDE 60 EDE H6 H6 H 0 1 N N N 24.387 109.833 122.932 -2.274 -2.521 -4.897 H6 EDE 61 EDE H8 H8 H 0 1 N N N 20.924 110.627 122.815 -3.450 -1.187 -2.872 H8 EDE 62 EDE H9 H9 H 0 1 N N N 21.993 113.354 123.372 -3.127 1.699 -3.284 H9 EDE 63 EDE H101 1H10 H 0 0 N N N 20.014 112.358 124.593 -4.776 1.892 -1.442 H101 EDE 64 EDE H102 2H10 H 0 0 N N N 19.785 113.956 124.030 -4.995 0.126 -1.453 H102 EDE 65 EDE H111 1H11 H 0 0 N N N 18.852 111.732 122.109 -2.594 -0.174 -0.915 H111 EDE 66 EDE H112 2H11 H 0 0 N N N 17.982 111.848 123.564 -2.375 1.591 -0.904 H112 EDE 67 EDE H121 1H12 H 0 0 N N N 18.049 114.596 122.910 -4.024 1.784 0.937 H121 EDE 68 EDE H122 2H12 H 0 0 N N N 18.228 113.963 121.338 -4.243 0.018 0.926 H122 EDE 69 EDE H13 H13 H 0 1 N N N 16.010 113.502 121.190 -1.623 1.483 1.476 H13 EDE 70 EDE H14 H14 H 0 1 N N N 14.801 111.985 122.784 -3.491 -0.089 3.306 H14 EDE 71 EDE H151 1H15 H 0 0 N N N 15.449 110.657 121.001 -1.089 -0.390 3.845 H151 EDE 72 EDE H152 2H15 H 0 0 N N N 17.011 111.309 120.907 -0.870 1.375 3.856 H152 EDE 73 EDE H17 H17 H 0 1 N N N 15.085 108.767 122.031 -0.185 0.379 6.264 H17 EDE 74 EDE H181 1H18 H 0 0 N N N 16.570 106.597 122.596 -2.051 1.496 8.066 H181 EDE 75 EDE H182 2H18 H 0 0 N N N 17.422 107.587 123.665 -2.270 -0.270 8.056 H182 EDE 76 EDE H20 H20 H 0 1 N N N 16.332 108.532 125.490 -1.424 0.506 10.493 H20 EDE 77 EDE H211 1H21 H 0 0 N N N 13.635 107.697 126.389 1.108 -0.706 10.800 H211 EDE 78 EDE H212 2H21 H 0 0 N N N 14.724 106.521 126.929 1.327 1.060 10.811 H212 EDE 79 EDE H221 1H22 H 0 0 N N N 16.215 108.583 127.918 -0.322 1.253 12.653 H221 EDE 80 EDE H222 2H22 H 0 0 N N N 14.872 109.569 127.609 -0.541 -0.513 12.642 H222 EDE 81 EDE H231 1H23 H 0 0 N N N 13.348 108.048 129.049 1.860 -0.814 13.180 H231 EDE 82 EDE H232 2H23 H 0 0 N N N 14.612 106.933 129.272 2.079 0.952 13.191 H232 EDE 83 EDE H24 H24 H 0 1 N N N 14.566 109.739 130.273 0.586 1.120 14.942 H24 EDE 84 EDE H251 1H25 H 0 0 N N N 13.490 107.950 131.636 2.613 -0.921 15.379 H251 EDE 85 EDE H252 2H25 H 0 0 N N N 14.944 107.070 131.561 2.832 0.845 15.390 H252 EDE 86 EDE H261 1H26 H 0 0 N N N 16.179 109.177 132.655 1.273 1.026 17.310 H261 EDE 87 EDE H262 2H26 H 0 0 N N N 14.659 109.900 132.856 1.054 -0.739 17.299 H262 EDE 88 EDE H271 1H27 H 0 0 N N N 13.829 107.793 134.191 3.479 -1.042 17.720 H271 EDE 89 EDE H272 2H27 H 0 0 N N N 15.355 107.068 133.991 3.698 0.723 17.731 H272 EDE 90 EDE H281 1H28 H 0 0 N N N 16.477 109.111 135.216 2.139 0.905 19.650 H281 EDE 91 EDE H282 2H28 H 0 0 N N N 14.956 109.823 135.423 1.920 -0.861 19.639 H282 EDE 92 EDE H311 1H31 H 0 0 N N N 22.928 106.465 126.245 3.273 0.213 -11.028 H311 EDE 93 EDE H312 2H31 H 0 0 N N N 24.205 106.841 125.181 2.423 -0.963 -12.058 H312 EDE 94 EDE H32 H32 H 0 1 N N N 24.245 106.205 128.080 1.794 2.017 -11.869 H32 EDE 95 EDE H331 1H33 H 0 0 N N N 26.635 106.449 128.372 0.756 -0.104 -13.571 H331 EDE 96 EDE H332 2H33 H 0 0 N N N 25.619 107.740 128.246 -0.027 0.542 -12.311 H332 EDE 97 EDE H35 H35 H 0 1 N N N 25.031 103.914 128.557 3.357 3.299 -12.969 H35 EDE 98 EDE H36 H36 H 0 1 N N N 25.620 101.666 127.665 5.068 3.597 -14.714 H36 EDE 99 EDE H38 H38 H 0 1 N N N 26.278 103.381 123.769 4.450 -0.432 -15.996 H38 EDE 100 EDE H39 H39 H 0 1 N N N 25.671 105.627 124.651 2.745 -0.723 -14.245 H39 EDE 101 EDE H40 H40 H 0 1 N N N 26.557 101.051 124.251 6.658 1.507 -16.036 H40 EDE 102 EDE H42 H42 H 0 1 N N N 19.154 109.180 125.363 0.106 -3.864 -8.631 H42 EDE 103 EDE H451 1H45 H 0 0 N N N 21.925 108.663 121.444 -1.627 -2.438 -2.505 H451 EDE 104 EDE H452 2H45 H 0 0 N N N 23.503 108.783 120.825 -0.126 -1.585 -2.940 H452 EDE 105 EDE H461 1H46 H 0 0 N N N 23.091 106.538 121.671 0.205 -3.892 -2.674 H461 EDE 106 EDE H462 2H46 H 0 0 N N N 22.815 107.133 123.218 -0.948 -4.257 -3.750 H462 EDE 107 EDE H49 H49 H 0 1 N N N 22.186 114.587 120.301 -6.465 0.055 -4.999 H49 EDE 108 EDE H501 1H50 H 0 0 N N N 14.590 114.291 122.957 -2.358 -1.332 1.580 H501 EDE 109 EDE H502 2H50 H 0 0 N N N 15.846 115.391 122.696 -1.481 -0.644 0.406 H502 EDE 110 EDE H51 H51 H 0 1 N N N 16.335 110.824 124.152 -2.767 2.662 3.202 H51 EDE 111 EDE H54 H54 H 0 1 N N N 14.015 109.167 136.837 5.801 -0.449 20.258 H54 EDE 112 EDE H551 1H55 H 0 0 N N N 16.199 106.800 138.042 4.543 -0.305 22.185 H551 EDE 113 EDE H552 2H55 H 0 0 N N N 17.029 108.098 137.421 2.880 -0.098 22.060 H552 EDE 114 # 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 EDE N1 C2 SING N N 1 EDE N1 C30 SING N N 2 EDE N1 H1 SING N N 3 EDE C2 C3 SING N N 4 EDE C2 H21 SING N N 5 EDE C2 H22 SING N N 6 EDE C3 C4 SING N N 7 EDE C3 O42 SING N N 8 EDE C3 H3 SING N N 9 EDE C4 N5 SING N N 10 EDE C4 O43 DOUB N N 11 EDE N5 C6 SING N N 12 EDE N5 H5 SING N N 13 EDE C6 C7 SING N N 14 EDE C6 C45 SING N N 15 EDE C6 H6 SING N N 16 EDE C7 N8 SING N N 17 EDE C7 O44 DOUB N N 18 EDE N8 C9 SING N N 19 EDE N8 H8 SING N N 20 EDE C9 C10 SING N N 21 EDE C9 C47 SING N N 22 EDE C9 H9 SING N N 23 EDE C10 C11 SING N N 24 EDE C10 H101 SING N N 25 EDE C10 H102 SING N N 26 EDE C11 C12 SING N N 27 EDE C11 H111 SING N N 28 EDE C11 H112 SING N N 29 EDE C12 C13 SING N N 30 EDE C12 H121 SING N N 31 EDE C12 H122 SING N N 32 EDE C13 C14 SING N N 33 EDE C13 N50 SING N N 34 EDE C13 H13 SING N N 35 EDE C14 C15 SING N N 36 EDE C14 O51 SING N N 37 EDE C14 H14 SING N N 38 EDE C15 C16 SING N N 39 EDE C15 H151 SING N N 40 EDE C15 H152 SING N N 41 EDE C16 N17 SING N N 42 EDE C16 O52 DOUB N N 43 EDE N17 C18 SING N N 44 EDE N17 H17 SING N N 45 EDE C18 C19 SING N N 46 EDE C18 H181 SING N N 47 EDE C18 H182 SING N N 48 EDE C19 N20 SING N N 49 EDE C19 O53 DOUB N N 50 EDE N20 C21 SING N N 51 EDE N20 H20 SING N N 52 EDE C21 C22 SING N N 53 EDE C21 H211 SING N N 54 EDE C21 H212 SING N N 55 EDE C22 C23 SING N N 56 EDE C22 H221 SING N N 57 EDE C22 H222 SING N N 58 EDE C23 N24 SING N N 59 EDE C23 H231 SING N N 60 EDE C23 H232 SING N N 61 EDE N24 C25 SING N N 62 EDE N24 H24 SING N N 63 EDE C25 C26 SING N N 64 EDE C25 H251 SING N N 65 EDE C25 H252 SING N N 66 EDE C26 C27 SING N N 67 EDE C26 H261 SING N N 68 EDE C26 H262 SING N N 69 EDE C27 C28 SING N N 70 EDE C27 H271 SING N N 71 EDE C27 H272 SING N N 72 EDE C28 C29 SING N N 73 EDE C28 H281 SING N N 74 EDE C28 H282 SING N N 75 EDE C29 N54 DOUB N E 76 EDE C29 N55 SING N N 77 EDE C30 C31 SING N N 78 EDE C30 O41 DOUB N N 79 EDE C31 C32 SING N N 80 EDE C31 H311 SING N N 81 EDE C31 H312 SING N N 82 EDE C32 N33 SING N N 83 EDE C32 C34 SING N N 84 EDE C32 H32 SING N N 85 EDE N33 H331 SING N N 86 EDE N33 H332 SING N N 87 EDE C34 C35 DOUB Y N 88 EDE C34 C39 SING Y N 89 EDE C35 C36 SING Y N 90 EDE C35 H35 SING N N 91 EDE C36 C37 DOUB Y N 92 EDE C36 H36 SING N N 93 EDE C37 C38 SING Y N 94 EDE C37 O40 SING N N 95 EDE C38 C39 DOUB Y N 96 EDE C38 H38 SING N N 97 EDE C39 H39 SING N N 98 EDE O40 H40 SING N N 99 EDE O42 H42 SING N N 100 EDE C45 N46 SING N N 101 EDE C45 H451 SING N N 102 EDE C45 H452 SING N N 103 EDE N46 H461 SING N N 104 EDE N46 H462 SING N N 105 EDE C47 O48 DOUB N N 106 EDE C47 O49 SING N N 107 EDE O49 H49 SING N N 108 EDE N50 H501 SING N N 109 EDE N50 H502 SING N N 110 EDE O51 H51 SING N N 111 EDE N54 H54 SING N N 112 EDE N55 H551 SING N N 113 EDE N55 H552 SING N N 114 # 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 EDE SMILES ACDLabs 10.04 "O=C(NCCCNCCCCC(=[N@H])N)CNC(=O)CC(O)C(N)CCCC(C(=O)O)NC(=O)C(NC(=O)C(O)CNC(=O)CC(N)c1ccc(O)cc1)CN" EDE SMILES_CANONICAL CACTVS 3.341 "NC[C@H](NC(=O)[C@@H](O)CNC(=O)C[C@H](N)c1ccc(O)cc1)C(=O)N[C@H](CCC[C@H](N)[C@H](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=N)C(O)=O" EDE SMILES CACTVS 3.341 "NC[CH](NC(=O)[CH](O)CNC(=O)C[CH](N)c1ccc(O)cc1)C(=O)N[CH](CCC[CH](N)[CH](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=N)C(O)=O" EDE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\CCCCNCCCNC(=O)CNC(=O)C[C@H]([C@H](CCC[C@H](C(=O)O)NC(=O)[C@H](CN)NC(=O)[C@H](CNC(=O)C[C@@H](c1ccc(cc1)O)N)O)N)O)/N" EDE SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(CCCCNCCCNC(=O)CNC(=O)CC(C(CCCC(C(=O)O)NC(=O)C(CN)NC(=O)C(CNC(=O)CC(c1ccc(cc1)O)N)O)N)O)N" EDE InChI InChI 1.03 ;InChI=1S/C34H59N11O10/c35-17-25(45-33(53)27(48)18-42-29(49)15-23(37)20-8-10-21(46)11-9-20)32(52)44-24(34(54)55)6-3-5-22(36)26(47)16-30(50)43-19-31(51)41-14-4-13-40-12-2-1-7-28(38)39/h8-11,22-27,40,46-48H,1-7,12-19,35-37H2,(H3,38,39)(H,41,51)(H,42,49)(H,43,50)(H,44,52)(H,45,53)(H,54,55)/t22-,23-,24+,25-,26+,27-/m0/s1 ; EDE InChIKey InChI 1.03 WEPSNLBXXUYQJF-LQXCWRENSA-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 EDE "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,6S,7R)-6-amino-2-({3-amino-N-[(2S)-3-{[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino}-2-hydroxypropanoyl]-L-alanyl}amino)-9-({2-[(3-{[(5E)-5-amino-5-iminopentyl]amino}propyl)amino]-2-oxoethyl}amino)-7-hydroxy-9-oxononanoic acid" EDE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,6S,7R)-6-amino-2-[[(2S)-3-amino-2-[[(2S)-3-[[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-propanoyl]amino]propanoyl]amino]-9-[[2-[3-[(5-amino-5-imino-pentyl)amino]propylamino]-2-oxo-ethyl]amino]-7-hydroxy-9-oxo-nonanoic 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 EDE "Create component" 2001-04-03 RCSB EDE "Modify descriptor" 2011-06-04 RCSB #