data_J37 # _chem_comp.id J37 _chem_comp.name "N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C57 H95 Br N6 O22 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-10 _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 1328.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J37 _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 4NGQ _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 J37 BR BR BR 0 0 N N N -18.334 40.857 -8.109 -11.259 4.957 4.578 BR J37 1 J37 C54 C54 C 0 1 Y N N -19.470 39.873 -9.256 -12.217 4.568 2.994 C54 J37 2 J37 C53 C53 C 0 1 Y N N -20.282 38.871 -8.738 -11.554 4.513 1.781 C53 J37 3 J37 C52 C52 C 0 1 Y N N -21.117 38.148 -9.581 -12.254 4.229 0.624 C52 J37 4 J37 C55 C55 C 0 1 Y N N -19.492 40.151 -10.618 -13.578 4.333 3.049 C55 J37 5 J37 C56 C56 C 0 1 Y N N -20.326 39.427 -11.461 -14.278 4.049 1.891 C56 J37 6 J37 C51 C51 C 0 1 Y N N -21.139 38.426 -10.943 -13.616 4.000 0.678 C51 J37 7 J37 C50 C50 C 0 1 N N N -22.047 37.640 -11.860 -14.379 3.691 -0.584 C50 J37 8 J37 N2 N2 N 0 1 N N N -21.646 36.241 -11.869 -14.496 2.239 -0.741 N2 J37 9 J37 C11 C11 C 0 1 N N N -20.238 35.998 -12.147 -15.573 1.513 -0.064 C11 J37 10 J37 C10 C10 C 0 1 N N N -19.641 35.464 -10.850 -16.799 1.452 -0.978 C10 J37 11 J37 C9 C9 C 0 1 N N N -18.134 35.688 -10.810 -17.925 0.694 -0.271 C9 J37 12 J37 C8 C8 C 0 1 N N N -17.396 34.385 -10.523 -19.151 0.633 -1.185 C8 J37 13 J37 C1 C1 C 0 1 N N S -15.889 34.609 -10.484 -20.276 -0.125 -0.479 C1 J37 14 J37 N N N 0 1 N N N -15.491 35.499 -11.556 -19.874 -1.519 -0.277 N J37 15 J37 C2 C2 C 0 1 N N N -15.782 35.232 -12.826 -20.423 -2.241 0.720 C2 J37 16 J37 O6 O6 O 0 1 N N N -16.396 34.222 -13.131 -21.252 -1.735 1.452 O6 J37 17 J37 N1 N1 N 0 1 N N N -15.383 36.097 -13.754 -20.053 -3.524 0.906 N1 J37 18 J37 C3 C3 C 0 1 N N S -15.660 35.881 -15.161 -20.650 -4.308 1.990 C3 J37 19 J37 C7 C7 C 0 1 N N N -14.963 36.891 -16.023 -19.893 -4.056 3.268 C7 J37 20 J37 O5 O5 O 0 1 N N N -14.584 37.953 -15.555 -18.952 -3.299 3.274 O5 J37 21 J37 O4 O4 O 0 1 N N N -14.750 36.638 -17.311 -20.265 -4.673 4.401 O4 J37 22 J37 C4 C4 C 0 1 N N N -17.161 35.947 -15.413 -20.580 -5.796 1.640 C4 J37 23 J37 C5 C5 C 0 1 N N N -17.470 35.844 -16.902 -21.450 -6.074 0.413 C5 J37 24 J37 C6 C6 C 0 1 N N N -18.965 35.827 -17.112 -21.381 -7.539 0.068 C6 J37 25 J37 O3 O3 O 0 1 N N N -19.630 34.868 -16.756 -20.704 -8.285 0.737 O3 J37 26 J37 O2 O2 O 0 1 N N N -19.577 36.857 -17.689 -22.070 -8.016 -0.980 O2 J37 27 J37 C C C 0 1 N N N -15.185 33.287 -10.574 -21.522 -0.079 -1.326 C J37 28 J37 O1 O1 O 0 1 N N N -15.869 32.155 -10.435 -22.075 1.103 -1.642 O1 J37 29 J37 O O O 0 1 N N N -13.983 33.235 -10.776 -22.022 -1.105 -1.720 O J37 30 J37 C12 C12 C 0 1 N N N -22.506 35.253 -11.640 -13.611 1.571 -1.507 C12 J37 31 J37 O21 O21 O 0 1 N N N -23.451 35.012 -12.374 -13.760 0.384 -1.712 O21 J37 32 J37 C13 C13 C 0 1 N N N -22.261 34.419 -10.405 -12.437 2.298 -2.111 C13 J37 33 J37 C14 C14 C 0 1 N N N -23.525 33.651 -10.039 -11.595 1.317 -2.929 C14 J37 34 J37 O7 O7 O 0 1 N N N -23.185 32.514 -9.247 -10.482 2.006 -3.501 O7 J37 35 J37 C15 C15 C 0 1 N N N -22.729 31.427 -10.050 -9.627 1.176 -4.290 C15 J37 36 J37 C16 C16 C 0 1 N N N -21.802 30.536 -9.231 -8.476 2.015 -4.849 C16 J37 37 J37 O8 O8 O 0 1 N N N -22.072 29.166 -9.521 -7.661 2.483 -3.773 O8 J37 38 J37 C17 C17 C 0 1 N N N -21.032 28.311 -9.050 -6.551 3.281 -4.189 C17 J37 39 J37 C18 C18 C 0 1 N N N -21.590 26.917 -8.791 -5.753 3.725 -2.961 C18 J37 40 J37 O9 O9 O 0 1 N N N -20.524 26.022 -8.478 -5.179 2.580 -2.328 O9 J37 41 J37 C19 C19 C 0 1 N N N -20.980 24.676 -8.363 -4.409 2.885 -1.163 C19 J37 42 J37 C20 C20 C 0 1 N N N -19.882 23.811 -7.754 -3.845 1.592 -0.571 C20 J37 43 J37 O10 O10 O 0 1 N N N -20.457 22.641 -7.176 -2.922 1.008 -1.492 O10 J37 44 J37 C21 C21 C 0 1 N N N -19.496 21.598 -7.025 -2.335 -0.211 -1.033 C21 J37 45 J37 C22 C22 C 0 1 N N N -20.207 20.255 -6.917 -1.370 -0.743 -2.094 C22 J37 46 J37 O11 O11 O 0 1 N N N -19.304 19.270 -6.419 -0.279 0.168 -2.246 O11 J37 47 J37 C23 C23 C 0 1 N N N -19.952 18.019 -6.201 0.686 -0.237 -3.218 C23 J37 48 J37 C24 C24 C 0 1 N N N -18.937 16.991 -5.715 1.802 0.807 -3.296 C24 J37 49 J37 O12 O12 O 0 1 N N N -19.586 15.740 -5.496 2.508 0.842 -2.054 O12 J37 50 J37 C25 C25 C 0 1 N N N -18.673 14.743 -5.042 3.577 1.790 -2.021 C25 J37 51 J37 C26 C26 C 0 1 N N N -19.412 13.427 -4.831 4.259 1.742 -0.652 C26 J37 52 J37 O13 O13 O 0 1 N N N -18.501 12.431 -4.370 4.879 0.466 -0.474 O13 J37 53 J37 C27 C27 C 0 1 N N N -19.149 11.179 -4.156 5.548 0.315 0.780 C27 J37 54 J37 C28 C28 C 0 1 N N N -18.134 10.152 -3.668 6.171 -1.079 0.861 C28 J37 55 J37 O14 O14 O 0 1 N N N -18.781 8.898 -3.460 7.193 -1.203 -0.130 O14 J37 56 J37 C29 C29 C 0 1 N N N -17.871 7.903 -2.994 7.842 -2.476 -0.140 C29 J37 57 J37 C30 C30 C 0 1 N N N -18.611 6.589 -2.780 8.911 -2.494 -1.234 C30 J37 58 J37 O15 O15 O 0 1 N N N -17.701 5.593 -2.319 9.935 -1.550 -0.915 O15 J37 59 J37 C31 C31 C 0 1 N N N -18.349 4.341 -2.104 10.989 -1.488 -1.879 C31 J37 60 J37 C32 C32 C 0 1 N N N -17.336 3.314 -1.613 12.023 -0.450 -1.438 C32 J37 61 J37 O16 O16 O 0 1 N N N -17.986 2.065 -1.389 12.644 -0.882 -0.226 O16 J37 62 J37 C33 C33 C 0 1 N N N -17.077 1.071 -0.921 13.632 0.021 0.275 C33 J37 63 J37 C34 C34 C 0 1 N N N -17.808 -0.255 -0.748 14.227 -0.540 1.568 C34 J37 64 J37 O17 O17 O 0 1 N N N -16.866 -1.294 -0.488 14.932 -1.750 1.283 O17 J37 65 J37 C35 C35 C 0 1 N N N -17.501 -2.473 0.001 15.529 -2.359 2.429 C35 J37 66 J37 C36 C36 C 0 1 N N N -16.452 -3.429 0.557 16.252 -3.640 2.007 C36 J37 67 J37 O18 O18 O 0 1 N N N -17.045 -4.701 0.811 17.341 -3.309 1.143 O18 J37 68 J37 C37 C37 C 0 1 N N N -16.066 -5.691 1.115 18.087 -4.441 0.689 C37 J37 69 J37 C38 C38 C 0 1 N N N -16.719 -7.068 1.148 19.222 -3.971 -0.223 C38 J37 70 J37 N3 N3 N 0 1 N N N -15.938 -8.017 1.917 20.170 -3.168 0.552 N3 J37 71 J37 C39 C39 C 0 1 N N N -14.631 -8.160 1.723 21.258 -2.644 -0.049 C39 J37 72 J37 O20 O20 O 0 1 N N N -14.007 -7.514 0.897 21.451 -2.839 -1.230 O20 J37 73 J37 C40 C40 C 0 1 N N N -13.929 -9.181 2.587 22.234 -1.818 0.748 C40 J37 74 J37 C41 C41 C 0 1 N N N -12.488 -8.747 2.827 23.368 -1.348 -0.164 C41 J37 75 J37 C42 C42 C 0 1 N N N -11.701 -9.840 3.541 24.359 -0.509 0.645 C42 J37 76 J37 C43 C43 C 0 1 N N N -10.266 -9.397 3.803 25.494 -0.039 -0.268 C43 J37 77 J37 C44 C44 C 0 1 N N N -9.421 -10.558 4.315 26.485 0.800 0.541 C44 J37 78 J37 C45 C45 C 0 1 N N S -7.963 -10.399 3.896 27.620 1.270 -0.371 C45 J37 79 J37 C48 C48 C 0 1 N N S -7.060 -11.540 4.377 28.569 2.221 0.383 C48 J37 80 J37 C47 C47 C 0 1 N N R -6.317 -12.232 3.221 30.036 2.021 -0.017 C47 J37 81 J37 C46 C46 C 0 1 N N N -6.683 -11.670 1.849 30.209 0.916 -1.078 C46 J37 82 J37 S S S 0 1 N N N -7.839 -10.382 2.142 28.722 -0.134 -0.816 S J37 83 J37 N5 N5 N 0 1 N N N -7.792 -12.644 4.973 28.544 1.894 1.817 N5 J37 84 J37 C49 C49 C 0 1 N N N -7.585 -13.804 4.364 29.779 1.556 2.211 C49 J37 85 J37 O19 O19 O 0 1 N N N -8.085 -14.871 4.679 30.048 1.238 3.353 O19 J37 86 J37 N4 N4 N 0 1 N N N -6.746 -13.612 3.356 30.692 1.601 1.231 N4 J37 87 J37 H92 H92 H 0 1 N N N -20.264 38.654 -7.680 -10.490 4.693 1.738 H92 J37 88 J37 H91 H91 H 0 1 N N N -21.749 37.370 -9.178 -11.737 4.186 -0.323 H91 J37 89 J37 H93 H93 H 0 1 N N N -18.861 40.930 -11.021 -14.095 4.371 3.997 H93 J37 90 J37 H94 H94 H 0 1 N N N -20.342 39.642 -12.519 -15.341 3.865 1.934 H94 J37 91 J37 H89 H89 H 0 1 N N N -23.085 37.720 -11.504 -15.375 4.130 -0.524 H89 J37 92 J37 H90 H90 H 0 1 N N N -21.977 38.047 -12.880 -13.849 4.107 -1.440 H90 J37 93 J37 H20 H20 H 0 1 N N N -20.130 35.256 -12.952 -15.241 0.500 0.165 H20 J37 94 J37 H21 H21 H 0 1 N N N -19.739 36.933 -12.441 -15.834 2.028 0.860 H21 J37 95 J37 H18 H18 H 0 1 N N N -20.105 35.985 -9.999 -17.131 2.465 -1.208 H18 J37 96 J37 H19 H19 H 0 1 N N N -19.847 34.386 -10.776 -16.538 0.937 -1.902 H19 J37 97 J37 H16 H16 H 0 1 N N N -17.803 36.083 -11.782 -17.593 -0.318 -0.042 H16 J37 98 J37 H17 H17 H 0 1 N N N -17.899 36.416 -10.020 -18.186 1.209 0.653 H17 J37 99 J37 H14 H14 H 0 1 N N N -17.727 33.991 -9.551 -19.483 1.646 -1.415 H14 J37 100 J37 H15 H15 H 0 1 N N N -17.631 33.657 -11.313 -18.890 0.118 -2.109 H15 J37 101 J37 H H H 0 1 N N N -15.637 35.072 -9.519 -20.476 0.339 0.487 H J37 102 J37 H6 H6 H 0 1 N N N -14.986 36.333 -11.336 -19.213 -1.922 -0.860 H6 J37 103 J37 H7 H7 H 0 1 N N N -14.880 36.915 -13.475 -19.392 -3.927 0.322 H7 J37 104 J37 H1 H1 H 0 1 N N N -15.309 34.879 -15.447 -21.692 -4.015 2.120 H1 J37 105 J37 H13 H13 H 0 1 N N N -14.301 37.375 -17.709 -19.749 -4.480 5.195 H13 J37 106 J37 H8 H8 H 0 1 N N N -17.651 35.115 -14.886 -19.547 -6.070 1.423 H8 J37 107 J37 H9 H9 H 0 1 N N N -17.548 36.903 -15.031 -20.942 -6.385 2.483 H9 J37 108 J37 H10 H10 H 0 1 N N N -17.037 36.709 -17.426 -22.482 -5.800 0.630 H10 J37 109 J37 H11 H11 H 0 1 N N N -17.034 34.917 -17.303 -21.088 -5.485 -0.430 H11 J37 110 J37 H12 H12 H 0 1 N N N -20.509 36.682 -17.743 -21.994 -8.963 -1.162 H12 J37 111 J37 H5 H5 H 0 1 N N N -15.279 31.415 -10.519 -22.873 1.082 -2.187 H5 J37 112 J37 H22 H22 H 0 1 N N N -21.446 33.707 -10.601 -12.798 3.096 -2.760 H22 J37 113 J37 H23 H23 H 0 1 N N N -21.980 35.078 -9.570 -11.826 2.725 -1.316 H23 J37 114 J37 H24 H24 H 0 1 N N N -24.198 34.307 -9.467 -11.234 0.519 -2.280 H24 J37 115 J37 H25 H25 H 0 1 N N N -24.030 33.319 -10.958 -12.206 0.890 -3.725 H25 J37 116 J37 H26 H26 H 0 1 N N N -23.593 30.838 -10.393 -9.225 0.375 -3.669 H26 J37 117 J37 H27 H27 H 0 1 N N N -22.184 31.820 -10.921 -10.197 0.746 -5.114 H27 J37 118 J37 H28 H28 H 0 1 N N N -20.756 30.764 -9.485 -7.874 1.403 -5.522 H28 J37 119 J37 H29 H29 H 0 1 N N N -21.968 30.723 -8.160 -8.880 2.867 -5.397 H29 J37 120 J37 H30 H30 H 0 1 N N N -20.237 28.251 -9.808 -5.909 2.696 -4.848 H30 J37 121 J37 H31 H31 H 0 1 N N N -20.619 28.719 -8.116 -6.915 4.159 -4.723 H31 J37 122 J37 H32 H32 H 0 1 N N N -22.294 26.956 -7.947 -4.960 4.405 -3.270 H32 J37 123 J37 H33 H33 H 0 1 N N N -22.115 26.560 -9.690 -6.416 4.233 -2.261 H33 J37 124 J37 H34 H34 H 0 1 N N N -21.870 24.645 -7.717 -3.587 3.549 -1.435 H34 J37 125 J37 H35 H35 H 0 1 N N N -21.238 24.291 -9.361 -5.043 3.377 -0.426 H35 J37 126 J37 H36 H36 H 0 1 N N N -19.169 23.519 -8.539 -3.333 1.815 0.365 H36 J37 127 J37 H37 H37 H 0 1 N N N -19.356 24.383 -6.975 -4.660 0.894 -0.382 H37 J37 128 J37 H38 H38 H 0 1 N N N -18.827 21.588 -7.898 -1.791 -0.026 -0.107 H38 J37 129 J37 H39 H39 H 0 1 N N N -18.906 21.774 -6.113 -3.119 -0.946 -0.854 H39 J37 130 J37 H40 H40 H 0 1 N N N -21.061 20.348 -6.230 -0.989 -1.716 -1.784 H40 J37 131 J37 H41 H41 H 0 1 N N N -20.567 19.951 -7.911 -1.894 -0.844 -3.045 H41 J37 132 J37 H42 H42 H 0 1 N N N -20.739 18.142 -5.442 1.109 -1.200 -2.931 H42 J37 133 J37 H43 H43 H 0 1 N N N -20.402 17.671 -7.143 0.205 -0.328 -4.192 H43 J37 134 J37 H44 H44 H 0 1 N N N -18.150 16.867 -6.474 2.490 0.544 -4.099 H44 J37 135 J37 H45 H45 H 0 1 N N N -18.487 17.339 -4.774 1.369 1.787 -3.496 H45 J37 136 J37 H46 H46 H 0 1 N N N -17.882 14.602 -5.794 4.303 1.547 -2.797 H46 J37 137 J37 H47 H47 H 0 1 N N N -18.222 15.066 -4.092 3.181 2.791 -2.194 H47 J37 138 J37 H48 H48 H 0 1 N N N -20.206 13.570 -4.083 5.015 2.524 -0.595 H48 J37 139 J37 H49 H49 H 0 1 N N N -19.858 13.102 -5.782 3.515 1.897 0.130 H49 J37 140 J37 H50 H50 H 0 1 N N N -19.939 11.301 -3.400 6.331 1.069 0.867 H50 J37 141 J37 H51 H51 H 0 1 N N N -19.595 10.832 -5.100 4.831 0.441 1.592 H51 J37 142 J37 H52 H52 H 0 1 N N N -17.342 10.034 -4.422 6.604 -1.227 1.850 H52 J37 143 J37 H53 H53 H 0 1 N N N -17.691 10.496 -2.722 5.402 -1.832 0.686 H53 J37 144 J37 H54 H54 H 0 1 N N N -17.076 7.757 -3.740 8.310 -2.652 0.829 H54 J37 145 J37 H55 H55 H 0 1 N N N -17.426 8.231 -2.043 7.108 -3.257 -0.336 H55 J37 146 J37 H56 H56 H 0 1 N N N -19.404 6.734 -2.032 9.345 -3.492 -1.301 H56 J37 147 J37 H57 H57 H 0 1 N N N -19.059 6.263 -3.730 8.458 -2.230 -2.189 H57 J37 148 J37 H58 H58 H 0 1 N N N -19.140 4.464 -1.349 11.466 -2.464 -1.959 H58 J37 149 J37 H59 H59 H 0 1 N N N -18.794 3.993 -3.048 10.579 -1.203 -2.848 H59 J37 150 J37 H60 H60 H 0 1 N N N -16.549 3.186 -2.371 12.780 -0.338 -2.214 H60 J37 151 J37 H61 H61 H 0 1 N N N -16.886 3.665 -0.673 11.529 0.507 -1.271 H61 J37 152 J37 H62 H62 H 0 1 N N N -16.263 0.947 -1.651 14.422 0.143 -0.466 H62 J37 153 J37 H63 H63 H 0 1 N N N -16.657 1.386 0.046 13.171 0.988 0.477 H63 J37 154 J37 H64 H64 H 0 1 N N N -18.510 -0.178 0.096 14.915 0.189 1.997 H64 J37 155 J37 H65 H65 H 0 1 N N N -18.365 -0.488 -1.668 13.426 -0.745 2.278 H65 J37 156 J37 H66 H66 H 0 1 N N N -18.209 -2.203 0.799 16.244 -1.668 2.876 H66 J37 157 J37 H67 H67 H 0 1 N N N -18.044 -2.963 -0.820 14.755 -2.602 3.157 H67 J37 158 J37 H68 H68 H 0 1 N N N -15.639 -3.545 -0.175 16.632 -4.151 2.892 H68 J37 159 J37 H69 H69 H 0 1 N N N -16.046 -3.021 1.495 15.556 -4.293 1.481 H69 J37 160 J37 H70 H70 H 0 1 N N N -15.281 -5.677 0.345 18.505 -4.969 1.547 H70 J37 161 J37 H71 H71 H 0 1 N N N -15.620 -5.474 2.097 17.429 -5.111 0.136 H71 J37 162 J37 H72 H72 H 0 1 N N N -17.717 -6.978 1.602 19.735 -4.838 -0.640 H72 J37 163 J37 H73 H73 H 0 1 N N N -16.817 -7.440 0.118 18.811 -3.368 -1.033 H73 J37 164 J37 H74 H74 H 0 1 N N N -16.393 -8.577 2.609 20.016 -3.012 1.497 H74 J37 165 J37 H75 H75 H 0 1 N N N -14.451 -9.265 3.552 21.720 -0.951 1.165 H75 J37 166 J37 H76 H76 H 0 1 N N N -13.937 -10.157 2.080 22.645 -2.421 1.558 H76 J37 167 J37 H77 H77 H 0 1 N N N -12.011 -8.533 1.859 23.882 -2.215 -0.581 H77 J37 168 J37 H78 H78 H 0 1 N N N -12.484 -7.838 3.446 22.958 -0.745 -0.974 H78 J37 169 J37 H79 H79 H 0 1 N N N -12.189 -10.066 4.501 23.846 0.358 1.061 H79 J37 170 J37 H80 H80 H 0 1 N N N -11.690 -10.744 2.914 24.770 -1.112 1.454 H80 J37 171 J37 H81 H81 H 0 1 N N N -9.829 -9.020 2.867 26.007 -0.906 -0.685 H81 J37 172 J37 H82 H82 H 0 1 N N N -10.269 -8.595 4.556 25.083 0.564 -1.078 H82 J37 173 J37 H83 H83 H 0 1 N N N -9.479 -10.588 5.413 25.972 1.667 0.958 H83 J37 174 J37 H84 H84 H 0 1 N N N -9.814 -11.499 3.901 26.896 0.197 1.351 H84 J37 175 J37 H2 H2 H 0 1 N N N -7.572 -9.437 4.258 27.221 1.750 -1.265 H2 J37 176 J37 H4 H4 H 0 1 N N N -6.324 -11.142 5.091 28.272 3.257 0.221 H4 J37 177 J37 H3 H3 H 0 1 N N N -5.232 -12.145 3.378 30.461 2.958 -0.376 H3 J37 178 J37 H86 H86 H 0 1 N N N -5.788 -11.273 1.348 30.211 1.340 -2.082 H86 J37 179 J37 H85 H85 H 0 1 N N N -7.135 -12.454 1.224 31.121 0.346 -0.897 H85 J37 180 J37 H88 H88 H 0 1 N N N -8.393 -12.540 5.765 27.759 1.919 2.386 H88 J37 181 J37 H87 H87 H 0 1 N N N -6.439 -14.345 2.749 31.634 1.390 1.329 H87 J37 182 # 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 J37 BR C54 SING N N 1 J37 C54 C53 DOUB Y N 2 J37 C54 C55 SING Y N 3 J37 C53 C52 SING Y N 4 J37 C52 C51 DOUB Y N 5 J37 C55 C56 DOUB Y N 6 J37 C56 C51 SING Y N 7 J37 C51 C50 SING N N 8 J37 C50 N2 SING N N 9 J37 N2 C11 SING N N 10 J37 N2 C12 SING N N 11 J37 C11 C10 SING N N 12 J37 C10 C9 SING N N 13 J37 C9 C8 SING N N 14 J37 C8 C1 SING N N 15 J37 C1 N SING N N 16 J37 C1 C SING N N 17 J37 N C2 SING N N 18 J37 C2 O6 DOUB N N 19 J37 C2 N1 SING N N 20 J37 N1 C3 SING N N 21 J37 C3 C7 SING N N 22 J37 C3 C4 SING N N 23 J37 C7 O5 DOUB N N 24 J37 C7 O4 SING N N 25 J37 C4 C5 SING N N 26 J37 C5 C6 SING N N 27 J37 C6 O3 DOUB N N 28 J37 C6 O2 SING N N 29 J37 C O1 SING N N 30 J37 C O DOUB N N 31 J37 C12 O21 DOUB N N 32 J37 C12 C13 SING N N 33 J37 C13 C14 SING N N 34 J37 C14 O7 SING N N 35 J37 O7 C15 SING N N 36 J37 C15 C16 SING N N 37 J37 C16 O8 SING N N 38 J37 O8 C17 SING N N 39 J37 C17 C18 SING N N 40 J37 C18 O9 SING N N 41 J37 O9 C19 SING N N 42 J37 C19 C20 SING N N 43 J37 C20 O10 SING N N 44 J37 O10 C21 SING N N 45 J37 C21 C22 SING N N 46 J37 C22 O11 SING N N 47 J37 O11 C23 SING N N 48 J37 C23 C24 SING N N 49 J37 C24 O12 SING N N 50 J37 O12 C25 SING N N 51 J37 C25 C26 SING N N 52 J37 C26 O13 SING N N 53 J37 O13 C27 SING N N 54 J37 C27 C28 SING N N 55 J37 C28 O14 SING N N 56 J37 O14 C29 SING N N 57 J37 C29 C30 SING N N 58 J37 C30 O15 SING N N 59 J37 O15 C31 SING N N 60 J37 C31 C32 SING N N 61 J37 C32 O16 SING N N 62 J37 O16 C33 SING N N 63 J37 C33 C34 SING N N 64 J37 C34 O17 SING N N 65 J37 O17 C35 SING N N 66 J37 C35 C36 SING N N 67 J37 C36 O18 SING N N 68 J37 O18 C37 SING N N 69 J37 C37 C38 SING N N 70 J37 C38 N3 SING N N 71 J37 N3 C39 SING N N 72 J37 C39 O20 DOUB N N 73 J37 C39 C40 SING N N 74 J37 C40 C41 SING N N 75 J37 C41 C42 SING N N 76 J37 C42 C43 SING N N 77 J37 C43 C44 SING N N 78 J37 C44 C45 SING N N 79 J37 C45 C48 SING N N 80 J37 C45 S SING N N 81 J37 C48 C47 SING N N 82 J37 C48 N5 SING N N 83 J37 C47 C46 SING N N 84 J37 C47 N4 SING N N 85 J37 C46 S SING N N 86 J37 N5 C49 SING N N 87 J37 C49 O19 DOUB N N 88 J37 C49 N4 SING N N 89 J37 C53 H92 SING N N 90 J37 C52 H91 SING N N 91 J37 C55 H93 SING N N 92 J37 C56 H94 SING N N 93 J37 C50 H89 SING N N 94 J37 C50 H90 SING N N 95 J37 C11 H20 SING N N 96 J37 C11 H21 SING N N 97 J37 C10 H18 SING N N 98 J37 C10 H19 SING N N 99 J37 C9 H16 SING N N 100 J37 C9 H17 SING N N 101 J37 C8 H14 SING N N 102 J37 C8 H15 SING N N 103 J37 C1 H SING N N 104 J37 N H6 SING N N 105 J37 N1 H7 SING N N 106 J37 C3 H1 SING N N 107 J37 O4 H13 SING N N 108 J37 C4 H8 SING N N 109 J37 C4 H9 SING N N 110 J37 C5 H10 SING N N 111 J37 C5 H11 SING N N 112 J37 O2 H12 SING N N 113 J37 O1 H5 SING N N 114 J37 C13 H22 SING N N 115 J37 C13 H23 SING N N 116 J37 C14 H24 SING N N 117 J37 C14 H25 SING N N 118 J37 C15 H26 SING N N 119 J37 C15 H27 SING N N 120 J37 C16 H28 SING N N 121 J37 C16 H29 SING N N 122 J37 C17 H30 SING N N 123 J37 C17 H31 SING N N 124 J37 C18 H32 SING N N 125 J37 C18 H33 SING N N 126 J37 C19 H34 SING N N 127 J37 C19 H35 SING N N 128 J37 C20 H36 SING N N 129 J37 C20 H37 SING N N 130 J37 C21 H38 SING N N 131 J37 C21 H39 SING N N 132 J37 C22 H40 SING N N 133 J37 C22 H41 SING N N 134 J37 C23 H42 SING N N 135 J37 C23 H43 SING N N 136 J37 C24 H44 SING N N 137 J37 C24 H45 SING N N 138 J37 C25 H46 SING N N 139 J37 C25 H47 SING N N 140 J37 C26 H48 SING N N 141 J37 C26 H49 SING N N 142 J37 C27 H50 SING N N 143 J37 C27 H51 SING N N 144 J37 C28 H52 SING N N 145 J37 C28 H53 SING N N 146 J37 C29 H54 SING N N 147 J37 C29 H55 SING N N 148 J37 C30 H56 SING N N 149 J37 C30 H57 SING N N 150 J37 C31 H58 SING N N 151 J37 C31 H59 SING N N 152 J37 C32 H60 SING N N 153 J37 C32 H61 SING N N 154 J37 C33 H62 SING N N 155 J37 C33 H63 SING N N 156 J37 C34 H64 SING N N 157 J37 C34 H65 SING N N 158 J37 C35 H66 SING N N 159 J37 C35 H67 SING N N 160 J37 C36 H68 SING N N 161 J37 C36 H69 SING N N 162 J37 C37 H70 SING N N 163 J37 C37 H71 SING N N 164 J37 C38 H72 SING N N 165 J37 C38 H73 SING N N 166 J37 N3 H74 SING N N 167 J37 C40 H75 SING N N 168 J37 C40 H76 SING N N 169 J37 C41 H77 SING N N 170 J37 C41 H78 SING N N 171 J37 C42 H79 SING N N 172 J37 C42 H80 SING N N 173 J37 C43 H81 SING N N 174 J37 C43 H82 SING N N 175 J37 C44 H83 SING N N 176 J37 C44 H84 SING N N 177 J37 C45 H2 SING N N 178 J37 C48 H4 SING N N 179 J37 C47 H3 SING N N 180 J37 C46 H86 SING N N 181 J37 C46 H85 SING N N 182 J37 N5 H88 SING N N 183 J37 N4 H87 SING N N 184 # 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 J37 SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(Cc3ccc(Br)cc3)CCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O" J37 InChI InChI 1.03 ;InChI=1S/C57H95BrN6O22S/c58-45-11-9-44(10-12-45)42-64(17-5-4-6-46(54(69)70)60-56(73)61-47(55(71)72)13-14-52(67)68)51(66)15-18-75-20-22-77-24-26-79-28-30-81-32-34-83-36-38-85-40-41-86-39-37-84-35-33-82-31-29-80-27-25-78-23-21-76-19-16-59-50(65)8-3-1-2-7-49-53-48(43-87-49)62-57(74)63-53/h9-12,46-49,53H,1-8,13-43H2,(H,59,65)(H,67,68)(H,69,70)(H,71,72)(H2,60,61,73)(H2,62,63,74)/t46-,47-,48-,49-,53-/m0/s1 ; J37 InChIKey InChI 1.03 BWJXSXULCISGDF-CRIRDAMVSA-N J37 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O" J37 SMILES CACTVS 3.385 "OC(=O)CC[CH](NC(=O)N[CH](CCCCN(Cc1ccc(Br)cc1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O" J37 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Br" J37 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CN(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCC2C3C(CS2)NC(=O)N3)Br" # 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 J37 "SYSTEMATIC NAME" ACDLabs 12.01 "N-({(1S)-6-(4-bromobenzyl)-1-carboxy-7,47-dioxo-52-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-10,13,16,19,22,25,28,31,34,37,40,43-dodecaoxa-6,46-diazadopentacont-1-yl}carbamoyl)-L-glutamic acid" J37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[(4-bromophenyl)methyl]amino]-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 J37 "Create component" 2013-12-10 PDBJ J37 "Initial release" 2014-06-18 RCSB #