data_J34 # _chem_comp.id J34 _chem_comp.name "N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl}-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C58 H98 N8 O24 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-11 _chem_comp.pdbx_modified_date 2014-06-13 _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 1323.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J34 _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 4NGS _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 J34 O23 O23 O 0 1 N N N -30.872 -14.419 -0.120 18.032 -2.681 -2.753 O23 J34 1 J34 C12 C12 C 0 1 N N N -30.043 -14.034 0.704 17.020 -2.256 -2.229 C12 J34 2 J34 N2 N2 N 0 1 N N N -28.952 -14.829 0.714 16.989 -0.998 -1.746 N2 J34 3 J34 C11 C11 C 0 1 N N N -27.625 -14.574 1.223 18.174 -0.144 -1.852 C11 J34 4 J34 C10 C10 C 0 1 N N N -27.024 -13.306 0.628 17.874 1.223 -1.232 C10 J34 5 J34 C9 C9 C 0 1 N N N -25.954 -12.726 1.545 19.111 2.116 -1.343 C9 J34 6 J34 C8 C8 C 0 1 N N N -26.021 -11.204 1.569 18.812 3.482 -0.723 C8 J34 7 J34 C1 C1 C 0 1 N N S -24.684 -10.605 1.991 20.049 4.375 -0.834 C1 J34 8 J34 N N N 0 1 N N N -24.092 -11.407 3.043 21.132 3.811 -0.024 N J34 9 J34 C2 C2 C 0 1 N N N -24.600 -11.427 4.272 22.416 4.089 -0.329 C2 J34 10 J34 O6 O6 O 0 1 N N N -25.586 -10.766 4.554 22.674 4.807 -1.275 O6 J34 11 J34 N1 N1 N 0 1 N N N -24.001 -12.187 5.184 23.412 3.570 0.416 N1 J34 12 J34 C3 C3 C 0 1 N N S -24.491 -12.265 6.546 24.807 3.872 0.085 C3 J34 13 J34 C7 C7 C 0 1 N N N -23.585 -13.090 7.412 25.292 2.912 -0.971 C7 J34 14 J34 O5 O5 O 0 1 N N N -22.811 -13.891 6.917 24.548 2.064 -1.404 O5 J34 15 J34 O4 O4 O 0 1 N N N -23.619 -12.954 8.735 26.549 3.001 -1.432 O4 J34 16 J34 C4 C4 C 0 1 N N N -25.893 -12.863 6.562 25.671 3.728 1.339 C4 J34 17 J34 C5 C5 C 0 1 N N N -26.382 -13.068 7.991 25.260 4.786 2.365 C5 J34 18 J34 C6 C6 C 0 1 N N N -27.801 -13.584 7.975 26.112 4.644 3.601 C6 J34 19 J34 O3 O3 O 0 1 N N N -28.742 -12.808 7.957 26.960 3.786 3.655 O3 J34 20 J34 O2 O2 O 0 1 N N N -28.044 -14.892 7.978 25.928 5.473 4.641 O2 J34 21 J34 C C C 0 1 N N N -24.889 -9.185 2.427 19.717 5.758 -0.335 C J34 22 J34 O1 O1 O 0 1 N N N -25.800 -8.894 3.351 18.748 6.471 -0.930 O1 J34 23 J34 O O O 0 1 N N N -24.225 -8.283 1.943 20.323 6.224 0.600 O J34 24 J34 N3 N3 N 0 1 N N N -30.389 -12.894 1.386 15.928 -3.041 -2.136 N3 J34 25 J34 C13 C13 C 0 1 Y N N -29.922 -12.181 2.483 15.918 -4.303 -2.747 C13 J34 26 J34 C18 C18 C 0 1 Y N N -30.736 -10.976 2.869 15.074 -5.303 -2.270 C18 J34 27 J34 C17 C17 C 0 1 Y N N -30.375 -10.166 3.936 15.068 -6.548 -2.877 C17 J34 28 J34 C16 C16 C 0 1 Y N N -29.248 -10.456 4.681 15.899 -6.796 -3.954 C16 J34 29 J34 C15 C15 C 0 1 Y N N -28.478 -11.561 4.359 16.738 -5.804 -4.427 C15 J34 30 J34 C14 C14 C 0 1 Y N N -28.799 -12.403 3.298 16.745 -4.557 -3.831 C14 J34 31 J34 O7 O7 O 0 1 N N N -31.868 -10.620 2.180 14.258 -5.057 -1.210 O7 J34 32 J34 C19 C19 C 0 1 N N N -31.857 -9.470 1.337 13.419 -6.129 -0.775 C19 J34 33 J34 C20 C20 C 0 1 N N N -33.250 -8.851 1.294 12.579 -5.668 0.418 C20 J34 34 J34 N4 N4 N 0 1 N N N -33.249 -7.487 1.785 11.663 -4.609 -0.011 N4 J34 35 J34 C21 C21 C 0 1 N N N -32.375 -6.589 1.341 10.820 -4.047 0.878 C21 J34 36 J34 O22 O22 O 0 1 N N N -31.527 -6.845 0.502 10.820 -4.418 2.033 O22 J34 37 J34 C22 C22 C 0 1 N N N -32.476 -5.202 1.929 9.877 -2.957 0.438 C22 J34 38 J34 C23 C23 C 0 1 N N N -31.144 -4.479 1.774 9.037 -2.496 1.630 C23 J34 39 J34 O8 O8 O 0 1 N N N -31.351 -3.069 1.837 8.143 -1.462 1.213 O8 J34 40 J34 C24 C24 C 0 1 N N N -30.128 -2.363 2.032 7.308 -0.959 2.257 C24 J34 41 J34 C25 C25 C 0 1 N N N -30.418 -0.883 2.258 6.398 0.137 1.699 C25 J34 42 J34 O9 O9 O 0 1 N N N -29.215 -0.130 2.120 5.503 -0.430 0.740 O9 J34 43 J34 C26 C26 C 0 1 N N N -29.470 1.272 2.070 4.604 0.513 0.154 C26 J34 44 J34 C27 C27 C 0 1 N N N -28.152 2.036 2.066 3.698 -0.201 -0.851 C27 J34 45 J34 O10 O10 O 0 1 N N N -28.400 3.424 1.856 2.867 -1.137 -0.162 O10 J34 46 J34 C28 C28 C 0 1 N N N -27.233 4.211 2.085 1.978 -1.862 -1.014 C28 J34 47 J34 C29 C29 C 0 1 N N N -27.614 5.685 2.168 1.142 -2.829 -0.174 C29 J34 48 J34 O11 O11 O 0 1 N N N -26.437 6.489 2.146 0.299 -2.087 0.709 O11 J34 49 J34 C30 C30 C 0 1 N N N -26.747 7.881 2.119 -0.529 -2.901 1.543 C30 J34 50 J34 C31 C31 C 0 1 N N N -25.460 8.696 2.172 -1.384 -2.005 2.442 C31 J34 51 J34 O12 O12 O 0 1 N N N -25.773 10.083 2.272 -2.289 -1.247 1.636 O12 J34 52 J34 C32 C32 C 0 1 N N N -24.605 10.898 2.187 -3.139 -0.374 2.382 C32 J34 53 J34 C33 C33 C 0 1 N N N -25.006 12.367 2.143 -4.060 0.383 1.423 C33 J34 54 J34 O13 O13 O 0 1 N N N -23.839 13.186 2.169 -4.939 -0.541 0.779 O13 J34 55 J34 C34 C34 C 0 1 N N N -24.166 14.574 2.167 -5.847 0.066 -0.144 C34 J34 56 J34 C35 C35 C 0 1 N N N -22.889 15.406 2.183 -6.734 -1.011 -0.770 C35 J34 57 J34 O14 O14 O 0 1 N N N -23.220 16.793 2.176 -7.558 -1.597 0.241 O14 J34 58 J34 C36 C36 C 0 1 N N N -22.055 17.616 2.192 -8.430 -2.621 -0.242 C36 J34 59 J34 C37 C37 C 0 1 N N N -22.464 19.084 2.183 -9.259 -3.173 0.920 C37 J34 60 J34 O15 O15 O 0 1 N N N -21.302 19.910 2.199 -10.120 -2.148 1.420 O15 J34 61 J34 C38 C38 C 0 1 N N N -21.638 21.295 2.193 -10.943 -2.562 2.513 C38 J34 62 J34 C39 C39 C 0 1 N N N -20.367 22.135 2.208 -11.817 -1.391 2.965 C39 J34 63 J34 O16 O16 O 0 1 N N N -20.707 23.520 2.198 -12.726 -1.043 1.918 O16 J34 64 J34 C40 C40 C 0 1 N N N -19.548 24.352 2.215 -13.594 0.045 2.240 C40 J34 65 J34 C41 C41 C 0 1 N N N -19.968 25.817 2.208 -14.518 0.329 1.053 C41 J34 66 J34 O17 O17 O 0 1 N N N -18.811 26.650 2.214 -15.379 -0.792 0.842 O17 J34 67 J34 C42 C42 C 0 1 N N N -19.157 28.034 2.209 -16.288 -0.629 -0.249 C42 J34 68 J34 C43 C43 C 0 1 N N N -17.891 28.882 2.220 -17.155 -1.883 -0.381 C43 J34 69 J34 O18 O18 O 0 1 N N N -18.239 30.265 2.256 -17.979 -2.016 0.779 O18 J34 70 J34 C44 C44 C 0 1 N N N -17.089 31.104 2.185 -18.833 -3.162 0.757 C44 J34 71 J34 C45 C45 C 0 1 N N N -17.519 32.566 2.171 -19.664 -3.204 2.041 C45 J34 72 J34 O19 O19 O 0 1 N N N -16.368 33.407 2.183 -20.542 -2.077 2.077 O19 J34 73 J34 C46 C46 C 0 1 N N N -16.722 34.787 2.239 -21.368 -2.021 3.242 C46 J34 74 J34 C47 C47 C 0 1 N N N -15.465 35.635 2.398 -22.262 -0.781 3.174 C47 J34 75 J34 N5 N5 N 0 1 N N N -15.709 37.027 2.070 -23.190 -0.910 2.048 N5 J34 76 J34 C48 C48 C 0 1 N N N -16.707 37.707 2.627 -24.079 0.070 1.792 C48 J34 77 J34 O21 O21 O 0 1 N N N -17.474 37.217 3.439 -24.111 1.058 2.494 O21 J34 78 J34 C49 C49 C 0 1 N N N -16.857 39.149 2.203 -25.034 -0.063 0.633 C49 J34 79 J34 C50 C50 C 0 1 N N N -18.336 39.501 2.092 -25.928 1.177 0.565 C50 J34 80 J34 C51 C51 C 0 1 N N N -18.523 40.983 1.791 -26.897 1.042 -0.611 C51 J34 81 J34 C52 C52 C 0 1 N N N -20.001 41.330 1.656 -27.792 2.282 -0.680 C52 J34 82 J34 C53 C53 C 0 1 N N S -20.321 42.643 2.365 -28.761 2.147 -1.856 C53 J34 83 J34 C56 C56 C 0 1 N N S -21.806 43.018 2.319 -29.759 3.321 -1.878 C56 J34 84 J34 C55 C55 C 0 1 N N R -22.406 43.226 3.721 -30.090 3.780 -3.304 C55 J34 85 J34 C54 C54 C 0 1 N N N -21.408 42.960 4.847 -29.344 2.957 -4.373 C54 J34 86 J34 S S S 0 1 N N N -19.896 42.527 4.067 -27.875 2.339 -3.456 S J34 87 J34 N7 N7 N 0 1 N N N -22.651 41.966 1.781 -29.133 4.501 -1.261 N7 J34 88 J34 C57 C57 C 0 1 N N N -23.596 41.566 2.620 -29.095 5.495 -2.158 C57 J34 89 J34 O20 O20 O 0 1 N N N -24.426 40.700 2.396 -28.628 6.591 -1.914 O20 J34 90 J34 N6 N6 N 0 1 N N N -23.492 42.262 3.743 -29.618 5.172 -3.349 N6 J34 91 J34 H22 H22 H 0 1 N N N -29.083 -15.733 0.307 16.182 -0.659 -1.328 H22 J34 92 J34 H20 H20 H 0 1 N N N -27.678 -14.464 2.316 19.006 -0.608 -1.323 H20 J34 93 J34 H21 H21 H 0 1 N N N -26.977 -15.427 0.972 18.437 -0.016 -2.902 H21 J34 94 J34 H18 H18 H 0 1 N N N -26.572 -13.545 -0.346 17.042 1.687 -1.761 H18 J34 95 J34 H19 H19 H 0 1 N N N -27.821 -12.561 0.489 17.611 1.095 -0.182 H19 J34 96 J34 H16 H16 H 0 1 N N N -26.108 -13.109 2.565 19.943 1.651 -0.814 H16 J34 97 J34 H17 H17 H 0 1 N N N -24.963 -13.037 1.183 19.375 2.243 -2.393 H17 J34 98 J34 H14 H14 H 0 1 N N N -26.277 -10.839 0.563 17.980 3.947 -1.252 H14 J34 99 J34 H15 H15 H 0 1 N N N -26.797 -10.889 2.282 18.549 3.354 0.327 H15 J34 100 J34 H H H 0 1 N N N -24.016 -10.608 1.117 20.365 4.430 -1.875 H J34 101 J34 H6 H6 H 0 1 N N N -23.283 -11.958 2.840 20.926 3.238 0.730 H6 J34 102 J34 H7 H7 H 0 1 N N N -23.194 -12.717 4.924 23.206 2.997 1.171 H7 J34 103 J34 H1 H1 H 0 1 N N N -24.546 -11.250 6.968 24.879 4.892 -0.291 H1 J34 104 J34 H13 H13 H 0 1 N N N -22.989 -13.544 9.131 26.814 2.364 -2.110 H13 J34 105 J34 H8 H8 H 0 1 N N N -26.581 -12.181 6.040 25.531 2.735 1.765 H8 J34 106 J34 H9 H9 H 0 1 N N N -25.876 -13.834 6.045 26.720 3.865 1.076 H9 J34 107 J34 H10 H10 H 0 1 N N N -25.733 -13.798 8.498 25.401 5.779 1.939 H10 J34 108 J34 H11 H11 H 0 1 N N N -26.348 -12.110 8.530 24.212 4.649 2.629 H11 J34 109 J34 H12 H12 H 0 1 N N N -28.982 -15.040 7.965 26.498 5.343 5.412 H12 J34 110 J34 H5 H5 H 0 1 N N N -25.801 -7.958 3.511 18.571 7.353 -0.575 H5 J34 111 J34 H23 H23 H 0 1 N N N -31.195 -12.459 0.985 15.149 -2.733 -1.647 H23 J34 112 J34 H27 H27 H 0 1 N N N -30.977 -9.305 4.185 14.415 -7.325 -2.509 H27 J34 113 J34 H26 H26 H 0 1 N N N -28.969 -9.824 5.511 15.894 -7.768 -4.425 H26 J34 114 J34 H25 H25 H 0 1 N N N -27.600 -11.776 4.950 17.386 -6.003 -5.268 H25 J34 115 J34 H24 H24 H 0 1 N N N -28.165 -13.253 3.095 17.397 -3.783 -4.207 H24 J34 116 J34 H28 H28 H 0 1 N N N -31.142 -8.734 1.732 12.759 -6.428 -1.590 H28 J34 117 J34 H29 H29 H 0 1 N N N -31.556 -9.764 0.321 14.037 -6.977 -0.479 H29 J34 118 J34 H30 H30 H 0 1 N N N -33.609 -8.855 0.254 12.005 -6.510 0.805 H30 J34 119 J34 H31 H31 H 0 1 N N N -33.927 -9.453 1.918 13.236 -5.286 1.199 H31 J34 120 J34 H32 H32 H 0 1 N N N -33.921 -7.215 2.474 11.663 -4.312 -0.934 H32 J34 121 J34 H33 H33 H 0 1 N N N -33.261 -4.639 1.403 10.451 -2.115 0.050 H33 J34 122 J34 H34 H34 H 0 1 N N N -32.730 -5.275 2.997 9.220 -3.339 -0.344 H34 J34 123 J34 H35 H35 H 0 1 N N N -30.466 -4.785 2.584 8.464 -3.338 2.018 H35 J34 124 J34 H36 H36 H 0 1 N N N -30.697 -4.740 0.803 9.694 -2.114 2.411 H36 J34 125 J34 H37 H37 H 0 1 N N N -29.606 -2.771 2.910 6.699 -1.769 2.658 H37 J34 126 J34 H38 H38 H 0 1 N N N -29.493 -2.479 1.141 7.930 -0.545 3.051 H38 J34 127 J34 H39 H39 H 0 1 N N N -31.153 -0.537 1.516 5.825 0.582 2.512 H39 J34 128 J34 H40 H40 H 0 1 N N N -30.824 -0.741 3.270 7.005 0.905 1.219 H40 J34 129 J34 H41 H41 H 0 1 N N N -30.032 1.509 1.155 3.993 0.967 0.935 H41 J34 130 J34 H42 H42 H 0 1 N N N -30.061 1.567 2.950 5.174 1.289 -0.357 H42 J34 131 J34 H43 H43 H 0 1 N N N -27.646 1.897 3.033 3.074 0.532 -1.362 H43 J34 132 J34 H44 H44 H 0 1 N N N -27.510 1.653 1.259 4.311 -0.728 -1.582 H44 J34 133 J34 H45 H45 H 0 1 N N N -26.763 3.901 3.030 1.318 -1.163 -1.528 H45 J34 134 J34 H46 H46 H 0 1 N N N -26.524 4.063 1.257 2.556 -2.424 -1.748 H46 J34 135 J34 H47 H47 H 0 1 N N N -28.251 5.947 1.310 0.528 -3.444 -0.832 H47 J34 136 J34 H48 H48 H 0 1 N N N -28.164 5.868 3.103 1.804 -3.470 0.409 H48 J34 137 J34 H49 H49 H 0 1 N N N -27.291 8.116 1.192 -1.178 -3.517 0.921 H49 J34 138 J34 H50 H50 H 0 1 N N N -27.375 8.133 2.986 0.099 -3.543 2.162 H50 J34 139 J34 H51 H51 H 0 1 N N N -24.870 8.390 3.048 -1.949 -2.624 3.139 H51 J34 140 J34 H52 H52 H 0 1 N N N -24.877 8.518 1.257 -0.738 -1.327 2.999 H52 J34 141 J34 H53 H53 H 0 1 N N N -23.969 10.719 3.067 -3.740 -0.959 3.078 H53 J34 142 J34 H54 H54 H 0 1 N N N -24.047 10.644 1.274 -2.530 0.339 2.938 H54 J34 143 J34 H55 H55 H 0 1 N N N -25.570 12.564 1.220 -4.646 1.113 1.981 H55 J34 144 J34 H56 H56 H 0 1 N N N -25.636 12.600 3.014 -3.460 0.897 0.672 H56 J34 145 J34 H57 H57 H 0 1 N N N -24.745 14.811 1.262 -6.470 0.789 0.383 H57 J34 146 J34 H58 H58 H 0 1 N N N -24.766 14.809 3.059 -5.284 0.573 -0.927 H58 J34 147 J34 H59 H59 H 0 1 N N N -22.311 15.172 3.090 -7.365 -0.562 -1.537 H59 J34 148 J34 H60 H60 H 0 1 N N N -22.287 15.169 1.293 -6.108 -1.782 -1.220 H60 J34 149 J34 H61 H61 H 0 1 N N N -21.470 17.405 3.099 -9.096 -2.204 -0.998 H61 J34 150 J34 H62 H62 H 0 1 N N N -21.443 17.401 1.303 -7.839 -3.424 -0.681 H62 J34 151 J34 H63 H63 H 0 1 N N N -23.049 19.294 1.275 -9.860 -4.013 0.570 H63 J34 152 J34 H64 H64 H 0 1 N N N -23.076 19.298 3.072 -8.593 -3.508 1.714 H64 J34 153 J34 H65 H65 H 0 1 N N N -22.218 21.526 1.287 -11.578 -3.389 2.197 H65 J34 154 J34 H66 H66 H 0 1 N N N -22.240 21.528 3.083 -10.311 -2.885 3.341 H66 J34 155 J34 H67 H67 H 0 1 N N N -19.788 21.907 3.115 -12.380 -1.679 3.853 H67 J34 156 J34 H68 H68 H 0 1 N N N -19.763 21.900 1.319 -11.186 -0.534 3.197 H68 J34 157 J34 H69 H69 H 0 1 N N N -18.962 24.144 3.122 -14.193 -0.213 3.113 H69 J34 158 J34 H70 H70 H 0 1 N N N -18.935 24.143 1.326 -12.999 0.933 2.457 H70 J34 159 J34 H71 H71 H 0 1 N N N -20.562 26.023 1.305 -15.118 1.214 1.263 H71 J34 160 J34 H72 H72 H 0 1 N N N -20.574 26.028 3.101 -13.919 0.500 0.159 H72 J34 161 J34 H73 H73 H 0 1 N N N -19.741 28.261 1.305 -16.924 0.236 -0.066 H73 J34 162 J34 H74 H74 H 0 1 N N N -19.758 28.263 3.101 -15.725 -0.478 -1.170 H74 J34 163 J34 H75 H75 H 0 1 N N N -17.292 28.633 3.108 -17.786 -1.796 -1.266 H75 J34 164 J34 H76 H76 H 0 1 N N N -17.305 28.676 1.312 -16.515 -2.760 -0.475 H76 J34 165 J34 H77 H77 H 0 1 N N N -16.448 30.920 3.060 -19.498 -3.102 -0.104 H77 J34 166 J34 H78 H78 H 0 1 N N N -16.529 30.879 1.266 -18.227 -4.065 0.686 H78 J34 167 J34 H79 H79 H 0 1 N N N -18.108 32.765 1.263 -20.250 -4.122 2.065 H79 J34 168 J34 H80 H80 H 0 1 N N N -18.133 32.775 3.059 -18.999 -3.174 2.905 H80 J34 169 J34 H81 H81 H 0 1 N N N -17.239 35.070 1.310 -21.989 -2.915 3.291 H81 J34 170 J34 H82 H82 H 0 1 N N N -17.389 34.959 3.096 -20.739 -1.966 4.131 H82 J34 171 J34 H83 H83 H 0 1 N N N -15.121 35.570 3.441 -22.827 -0.689 4.102 H83 J34 172 J34 H84 H84 H 0 1 N N N -14.684 35.243 1.729 -21.644 0.106 3.036 H84 J34 173 J34 H85 H85 H 0 1 N N N -15.113 37.485 1.410 -23.164 -1.701 1.486 H85 J34 174 J34 H86 H86 H 0 1 N N N -16.381 39.801 2.950 -24.469 -0.154 -0.294 H86 J34 175 J34 H87 H87 H 0 1 N N N -16.372 39.295 1.227 -25.652 -0.950 0.771 H87 J34 176 J34 H88 H88 H 0 1 N N N -18.787 38.910 1.281 -26.493 1.268 1.492 H88 J34 177 J34 H89 H89 H 0 1 N N N -18.835 39.261 3.042 -25.310 2.064 0.427 H89 J34 178 J34 H90 H90 H 0 1 N N N -18.088 41.574 2.610 -26.332 0.950 -1.539 H90 J34 179 J34 H91 H91 H 0 1 N N N -18.009 41.227 0.850 -27.515 0.155 -0.473 H91 J34 180 J34 H92 H92 H 0 1 N N N -20.252 41.427 0.589 -28.357 2.373 0.248 H92 J34 181 J34 H93 H93 H 0 1 N N N -20.602 40.524 2.103 -27.174 3.169 -0.818 H93 J34 182 J34 H2 H2 H 0 1 N N N -19.718 43.456 1.935 -29.287 1.193 -1.814 H2 J34 183 J34 H4 H4 H 0 1 N N N -21.928 43.942 1.734 -30.672 3.050 -1.348 H4 J34 184 J34 H3 H3 H 0 1 N N N -22.794 44.252 3.806 -31.165 3.734 -3.475 H3 J34 185 J34 H95 H95 H 0 1 N N N -21.276 43.863 5.461 -29.960 2.127 -4.721 H95 J34 186 J34 H94 H94 H 0 1 N N N -21.760 42.134 5.482 -29.041 3.590 -5.206 H94 J34 187 J34 H97 H97 H 0 1 N N N -22.531 41.581 0.866 -28.803 4.551 -0.350 H97 J34 188 J34 H96 H96 H 0 1 N N N -24.100 42.136 4.527 -29.677 5.762 -4.117 H96 J34 189 # 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 J34 O23 C12 DOUB N N 1 J34 C12 N2 SING N N 2 J34 C12 N3 SING N N 3 J34 N2 C11 SING N N 4 J34 C11 C10 SING N N 5 J34 C10 C9 SING N N 6 J34 C9 C8 SING N N 7 J34 C8 C1 SING N N 8 J34 C1 N SING N N 9 J34 C1 C SING N N 10 J34 N C2 SING N N 11 J34 C2 O6 DOUB N N 12 J34 C2 N1 SING N N 13 J34 N1 C3 SING N N 14 J34 C3 C7 SING N N 15 J34 C3 C4 SING N N 16 J34 C7 O5 DOUB N N 17 J34 C7 O4 SING N N 18 J34 C4 C5 SING N N 19 J34 C5 C6 SING N N 20 J34 C6 O3 DOUB N N 21 J34 C6 O2 SING N N 22 J34 C O1 SING N N 23 J34 C O DOUB N N 24 J34 N3 C13 SING N N 25 J34 C13 C18 DOUB Y N 26 J34 C13 C14 SING Y N 27 J34 C18 C17 SING Y N 28 J34 C18 O7 SING N N 29 J34 C17 C16 DOUB Y N 30 J34 C16 C15 SING Y N 31 J34 C15 C14 DOUB Y N 32 J34 O7 C19 SING N N 33 J34 C19 C20 SING N N 34 J34 C20 N4 SING N N 35 J34 N4 C21 SING N N 36 J34 C21 O22 DOUB N N 37 J34 C21 C22 SING N N 38 J34 C22 C23 SING N N 39 J34 C23 O8 SING N N 40 J34 O8 C24 SING N N 41 J34 C24 C25 SING N N 42 J34 C25 O9 SING N N 43 J34 O9 C26 SING N N 44 J34 C26 C27 SING N N 45 J34 C27 O10 SING N N 46 J34 O10 C28 SING N N 47 J34 C28 C29 SING N N 48 J34 C29 O11 SING N N 49 J34 O11 C30 SING N N 50 J34 C30 C31 SING N N 51 J34 C31 O12 SING N N 52 J34 O12 C32 SING N N 53 J34 C32 C33 SING N N 54 J34 C33 O13 SING N N 55 J34 O13 C34 SING N N 56 J34 C34 C35 SING N N 57 J34 C35 O14 SING N N 58 J34 O14 C36 SING N N 59 J34 C36 C37 SING N N 60 J34 C37 O15 SING N N 61 J34 O15 C38 SING N N 62 J34 C38 C39 SING N N 63 J34 C39 O16 SING N N 64 J34 O16 C40 SING N N 65 J34 C40 C41 SING N N 66 J34 C41 O17 SING N N 67 J34 O17 C42 SING N N 68 J34 C42 C43 SING N N 69 J34 C43 O18 SING N N 70 J34 O18 C44 SING N N 71 J34 C44 C45 SING N N 72 J34 C45 O19 SING N N 73 J34 O19 C46 SING N N 74 J34 C46 C47 SING N N 75 J34 C47 N5 SING N N 76 J34 N5 C48 SING N N 77 J34 C48 O21 DOUB N N 78 J34 C48 C49 SING N N 79 J34 C49 C50 SING N N 80 J34 C50 C51 SING N N 81 J34 C51 C52 SING N N 82 J34 C52 C53 SING N N 83 J34 C53 C56 SING N N 84 J34 C53 S SING N N 85 J34 C56 C55 SING N N 86 J34 C56 N7 SING N N 87 J34 C55 C54 SING N N 88 J34 C55 N6 SING N N 89 J34 C54 S SING N N 90 J34 N7 C57 SING N N 91 J34 C57 O20 DOUB N N 92 J34 C57 N6 SING N N 93 J34 N2 H22 SING N N 94 J34 C11 H20 SING N N 95 J34 C11 H21 SING N N 96 J34 C10 H18 SING N N 97 J34 C10 H19 SING N N 98 J34 C9 H16 SING N N 99 J34 C9 H17 SING N N 100 J34 C8 H14 SING N N 101 J34 C8 H15 SING N N 102 J34 C1 H SING N N 103 J34 N H6 SING N N 104 J34 N1 H7 SING N N 105 J34 C3 H1 SING N N 106 J34 O4 H13 SING N N 107 J34 C4 H8 SING N N 108 J34 C4 H9 SING N N 109 J34 C5 H10 SING N N 110 J34 C5 H11 SING N N 111 J34 O2 H12 SING N N 112 J34 O1 H5 SING N N 113 J34 N3 H23 SING N N 114 J34 C17 H27 SING N N 115 J34 C16 H26 SING N N 116 J34 C15 H25 SING N N 117 J34 C14 H24 SING N N 118 J34 C19 H28 SING N N 119 J34 C19 H29 SING N N 120 J34 C20 H30 SING N N 121 J34 C20 H31 SING N N 122 J34 N4 H32 SING N N 123 J34 C22 H33 SING N N 124 J34 C22 H34 SING N N 125 J34 C23 H35 SING N N 126 J34 C23 H36 SING N N 127 J34 C24 H37 SING N N 128 J34 C24 H38 SING N N 129 J34 C25 H39 SING N N 130 J34 C25 H40 SING N N 131 J34 C26 H41 SING N N 132 J34 C26 H42 SING N N 133 J34 C27 H43 SING N N 134 J34 C27 H44 SING N N 135 J34 C28 H45 SING N N 136 J34 C28 H46 SING N N 137 J34 C29 H47 SING N N 138 J34 C29 H48 SING N N 139 J34 C30 H49 SING N N 140 J34 C30 H50 SING N N 141 J34 C31 H51 SING N N 142 J34 C31 H52 SING N N 143 J34 C32 H53 SING N N 144 J34 C32 H54 SING N N 145 J34 C33 H55 SING N N 146 J34 C33 H56 SING N N 147 J34 C34 H57 SING N N 148 J34 C34 H58 SING N N 149 J34 C35 H59 SING N N 150 J34 C35 H60 SING N N 151 J34 C36 H61 SING N N 152 J34 C36 H62 SING N N 153 J34 C37 H63 SING N N 154 J34 C37 H64 SING N N 155 J34 C38 H65 SING N N 156 J34 C38 H66 SING N N 157 J34 C39 H67 SING N N 158 J34 C39 H68 SING N N 159 J34 C40 H69 SING N N 160 J34 C40 H70 SING N N 161 J34 C41 H71 SING N N 162 J34 C41 H72 SING N N 163 J34 C42 H73 SING N N 164 J34 C42 H74 SING N N 165 J34 C43 H75 SING N N 166 J34 C43 H76 SING N N 167 J34 C44 H77 SING N N 168 J34 C44 H78 SING N N 169 J34 C45 H79 SING N N 170 J34 C45 H80 SING N N 171 J34 C46 H81 SING N N 172 J34 C46 H82 SING N N 173 J34 C47 H83 SING N N 174 J34 C47 H84 SING N N 175 J34 N5 H85 SING N N 176 J34 C49 H86 SING N N 177 J34 C49 H87 SING N N 178 J34 C50 H88 SING N N 179 J34 C50 H89 SING N N 180 J34 C51 H90 SING N N 181 J34 C51 H91 SING N N 182 J34 C52 H92 SING N N 183 J34 C52 H93 SING N N 184 J34 C53 H2 SING N N 185 J34 C56 H4 SING N N 186 J34 C55 H3 SING N N 187 J34 C54 H95 SING N N 188 J34 C54 H94 SING N N 189 J34 N7 H97 SING N N 190 J34 N6 H96 SING N N 191 # 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 J34 SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Nc3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O" J34 InChI InChI 1.03 ;InChI=1S/C58H98N8O24S/c67-50(11-4-3-10-49-53-47(43-91-49)65-58(77)66-53)59-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-51(68)60-17-20-90-48-9-2-1-7-44(48)62-56(75)61-15-6-5-8-45(54(71)72)63-57(76)64-46(55(73)74)12-13-52(69)70/h1-2,7,9,45-47,49,53H,3-6,8,10-43H2,(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H2,61,62,75)(H2,63,64,76)(H2,65,66,77)/t45-,46-,47-,49-,53-/m0/s1 ; J34 InChIKey InChI 1.03 XRZNULQNCHFEIW-HJXABITDSA-N J34 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O" J34 SMILES CACTVS 3.385 "OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)Nc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O" J34 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)NC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3" J34 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)NC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3" # 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 J34 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]carbamoyl}amino)pentyl]carbamoyl}-L-glutamic acid" J34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(2S)-2-[[(2S)-6-[[2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phenyl]carbamoylamino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic 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 J34 "Create component" 2013-12-11 PDBJ J34 "Initial release" 2014-06-18 RCSB #