data_J96 # _chem_comp.id J96 _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]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C59 H99 N7 O24 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-09 _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 1322.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J96 _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 4NGN _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 J96 O23 O23 O 0 1 N N N -28.036 4.638 -7.554 -17.988 -4.304 -0.222 O23 J96 1 J96 C12 C12 C 0 1 N N N -27.372 5.661 -7.589 -17.286 -4.233 0.764 C12 J96 2 J96 N2 N2 N 0 1 N N N -26.558 6.012 -6.590 -17.445 -3.214 1.633 N2 J96 3 J96 C11 C11 C 0 1 N N N -25.756 7.224 -6.604 -18.466 -2.193 1.386 C11 J96 4 J96 C10 C10 C 0 1 N N N -26.611 8.471 -6.415 -18.437 -1.160 2.514 C10 J96 5 J96 C9 C9 C 0 1 N N N -26.006 9.664 -7.147 -19.503 -0.094 2.256 C9 J96 6 J96 C8 C8 C 0 1 N N N -25.711 10.804 -6.180 -19.475 0.940 3.384 C8 J96 7 J96 C1 C1 C 0 1 N N S -24.209 10.977 -5.982 -20.541 2.006 3.126 C1 J96 8 J96 N N N 0 1 N N N -23.644 9.773 -5.406 -20.204 2.750 1.910 N J96 9 J96 C2 C2 C 0 1 N N N -23.985 9.358 -4.189 -21.174 3.361 1.202 C2 J96 10 J96 O6 O6 O 0 1 N N N -24.790 9.980 -3.516 -22.330 3.295 1.573 O6 J96 11 J96 N1 N1 N 0 1 N N N -23.423 8.244 -3.729 -20.863 4.046 0.084 N1 J96 12 J96 C3 C3 C 0 1 N N S -23.741 7.723 -2.413 -21.919 4.710 -0.685 C3 J96 13 J96 C7 C7 C 0 1 N N N -22.623 6.884 -1.867 -22.544 3.723 -1.637 C7 J96 14 J96 O5 O5 O 0 1 N N N -21.734 6.480 -2.598 -22.149 2.582 -1.669 O5 J96 15 J96 O4 O4 O 0 1 N N N -22.593 6.571 -0.575 -23.540 4.112 -2.448 O4 J96 16 J96 C4 C4 C 0 1 N N N -25.016 6.892 -2.475 -21.317 5.872 -1.479 C4 J96 17 J96 C5 C5 C 0 1 N N N -25.367 6.326 -1.105 -20.792 6.934 -0.510 C5 J96 18 J96 C6 C6 C 0 1 N N N -26.823 5.924 -1.076 -20.200 8.078 -1.291 C6 J96 19 J96 O3 O3 O 0 1 N N N -27.697 6.769 -0.975 -20.197 8.048 -2.499 O3 J96 20 J96 O2 O2 O 0 1 N N N -27.171 4.643 -1.160 -19.675 9.131 -0.645 O2 J96 21 J96 C C C 0 1 N N N -23.954 12.176 -5.118 -20.597 2.954 4.296 C J96 22 J96 O1 O1 O 0 1 N N N -24.673 13.282 -5.280 -20.891 2.491 5.521 O1 J96 23 J96 O O O 0 1 N N N -23.087 12.151 -4.259 -20.377 4.131 4.131 O J96 24 J96 C13 C13 C 0 1 N N N -27.464 6.570 -8.794 -16.240 -5.286 1.022 C13 J96 25 J96 C14 C14 C 0 1 Y N N -26.204 6.453 -9.620 -16.271 -6.307 -0.086 C14 J96 26 J96 C19 C19 C 0 1 Y N N -25.573 5.130 -9.849 -15.565 -6.082 -1.258 C19 J96 27 J96 C18 C18 C 0 1 Y N N -24.415 5.061 -10.612 -15.596 -7.023 -2.277 C18 J96 28 J96 C17 C17 C 0 1 Y N N -23.865 6.220 -11.149 -16.330 -8.183 -2.121 C17 J96 29 J96 C16 C16 C 0 1 Y N N -24.458 7.463 -10.934 -17.034 -8.406 -0.952 C16 J96 30 J96 C15 C15 C 0 1 Y N N -25.618 7.583 -10.176 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J96 C57 C57 C 0 1 N N S 19.788 -23.707 -1.252 29.539 0.126 2.153 C57 J96 84 J96 C56 C56 C 0 1 N N R 19.745 -24.254 -2.690 30.047 -1.076 2.958 C56 J96 85 J96 C55 C55 C 0 1 N N N 20.344 -23.293 -3.716 29.351 -2.390 2.554 C55 J96 86 J96 S S S 0 1 N N N 20.893 -21.893 -2.811 27.752 -1.804 1.860 S J96 87 J96 N6 N6 N 0 1 N N N 18.380 -23.671 -0.898 28.949 1.012 3.169 N6 J96 88 J96 C58 C58 C 0 1 N N N 17.581 -24.096 -1.867 29.080 0.442 4.375 C58 J96 89 J96 O20 O20 O 0 1 N N N 16.364 -24.159 -1.809 28.678 0.959 5.400 O20 J96 90 J96 N5 N5 N 0 1 N N N 18.322 -24.440 -2.911 29.694 -0.749 4.348 N5 J96 91 J96 H22 H22 H 0 1 N N N -26.497 5.411 -5.793 -16.883 -3.158 2.422 H22 J96 92 J96 H20 H20 H 0 1 N N N -25.018 7.172 -5.790 -18.263 -1.700 0.435 H20 J96 93 J96 H21 H21 H 0 1 N N N -25.233 7.294 -7.569 -19.448 -2.664 1.349 H21 J96 94 J96 H18 H18 H 0 1 N N N -27.619 8.279 -6.811 -18.640 -1.654 3.464 H18 J96 95 J96 H19 H19 H 0 1 N N N -26.677 8.703 -5.342 -17.455 -0.690 2.551 H19 J96 96 J96 H16 H16 H 0 1 N N N -25.069 9.352 -7.632 -19.301 0.400 1.305 H16 J96 97 J96 H17 H17 H 0 1 N N N -26.715 10.015 -7.911 -20.486 -0.564 2.219 H17 J96 98 J96 H14 H14 H 0 1 N N N -26.130 11.737 -6.585 -19.677 0.446 4.334 H14 J96 99 J96 H15 H15 H 0 1 N N N -26.179 10.583 -5.209 -18.492 1.410 3.421 H15 J96 100 J96 H H H 0 1 N N N -23.752 11.154 -6.967 -21.512 1.526 3.000 H J96 101 J96 H6 H6 H 0 1 N N N -22.983 9.242 -5.936 -19.281 2.803 1.614 H6 J96 102 J96 H7 H7 H 0 1 N N N -22.767 7.755 -4.303 -19.941 4.099 -0.212 H7 J96 103 J96 H1 H1 H 0 1 N N N -23.913 8.564 -1.725 -22.680 5.091 -0.004 H1 J96 104 J96 H13 H13 H 0 1 N N N -21.827 6.039 -0.395 -23.910 3.444 -3.041 H13 J96 105 J96 H8 H8 H 0 1 N N N -25.843 7.528 -2.824 -20.496 5.505 -2.094 H8 J96 106 J96 H9 H9 H 0 1 N N N -24.870 6.061 -3.181 -22.083 6.311 -2.118 H9 J96 107 J96 H10 H10 H 0 1 N N N -24.741 5.445 -0.902 -21.613 7.301 0.106 H10 J96 108 J96 H11 H11 H 0 1 N N N -25.184 7.091 -0.336 -20.026 6.495 0.130 H11 J96 109 J96 H12 H12 H 0 1 N N N -28.117 4.569 -1.127 -19.306 9.841 -1.189 H12 J96 110 J96 H5 H5 H 0 1 N N N -24.386 13.940 -4.658 -20.915 3.138 6.240 H5 J96 111 J96 H23 H23 H 0 1 N N N -28.330 6.279 -9.406 -15.255 -4.820 1.058 H23 J96 112 J96 H24 H24 H 0 1 N N N -27.585 7.610 -8.458 -16.444 -5.777 1.974 H24 J96 113 J96 H28 H28 H 0 1 N N N -23.941 4.107 -10.789 -15.046 -6.850 -3.190 H28 J96 114 J96 H27 H27 H 0 1 N N N -22.964 6.156 -11.742 -16.354 -8.917 -2.914 H27 J96 115 J96 H26 H26 H 0 1 N N N -24.010 8.347 -11.363 -17.608 -9.312 -0.832 H26 J96 116 J96 H25 H25 H 0 1 N N N -26.063 8.555 -10.020 -17.547 -7.649 0.980 H25 J96 117 J96 H29 H29 H 0 1 N N N -24.431 3.240 -8.394 -13.428 -5.589 -2.766 H29 J96 118 J96 H30 H30 H 0 1 N N N -25.647 3.983 -7.301 -14.851 -4.784 -3.469 H30 J96 119 J96 H31 H31 H 0 1 N N N -26.817 2.055 -7.106 -12.929 -3.273 -3.600 H31 J96 120 J96 H32 H32 H 0 1 N N N -26.705 1.708 -8.866 -14.093 -2.633 -2.415 H32 J96 121 J96 H33 H33 H 0 1 N N N -25.207 0.092 -8.166 -12.239 -4.267 -1.048 H33 J96 122 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H46 J96 135 J96 H47 H47 H 0 1 N N N -12.696 -1.808 -4.550 -2.976 -3.819 0.027 H47 J96 136 J96 H48 H48 H 0 1 N N N -12.241 -4.210 -4.367 -1.138 -3.091 -1.418 H48 J96 137 J96 H49 H49 H 0 1 N N N -12.045 -4.339 -6.148 -2.532 -2.009 -1.659 H49 J96 138 J96 H50 H50 H 0 1 N N N -10.010 -5.041 -4.116 0.370 -1.313 -2.161 H50 J96 139 J96 H51 H51 H 0 1 N N N -9.817 -5.116 -5.900 -1.023 -0.232 -2.402 H51 J96 140 J96 H52 H52 H 0 1 N N N -7.951 -3.481 -5.765 0.981 1.120 -2.017 H52 J96 141 J96 H53 H53 H 0 1 N N N -8.141 -3.416 -3.979 -0.103 1.273 -0.614 H53 J96 142 J96 H54 H54 H 0 1 N N N -5.715 -4.293 -5.482 2.895 1.678 -0.600 H54 J96 143 J96 H55 H55 H 0 1 N N N -5.925 -4.221 -3.700 1.811 1.832 0.804 H55 J96 144 J96 H56 H56 H 0 1 N N N -5.536 -6.666 -3.551 4.068 1.302 1.590 H56 J96 145 J96 H57 H57 H 0 1 N N N -5.340 -6.747 -5.334 3.007 -0.098 1.878 H57 J96 146 J96 H58 H58 H 0 1 N N N -3.315 -7.485 -3.275 6.013 -0.182 1.542 H58 J96 147 J96 H59 H59 H 0 1 N N N -3.119 -7.559 -5.059 4.952 -1.582 1.831 H59 J96 148 J96 H60 H60 H 0 1 N N N -1.243 -5.938 -4.920 6.989 -2.339 0.702 H60 J96 149 J96 H61 H61 H 0 1 N N N -1.439 -5.865 -3.136 5.614 -2.485 -0.419 H61 J96 150 J96 H62 H62 H 0 1 N N N 0.981 -6.762 -4.640 8.521 -2.174 -1.198 H62 J96 151 J96 H63 H63 H 0 1 N N N 0.783 -6.687 -2.856 7.146 -2.320 -2.319 H63 J96 152 J96 H64 H64 H 0 1 N N N 1.150 -9.138 -2.712 8.976 -1.148 -3.445 H64 J96 153 J96 H65 H65 H 0 1 N N N 1.347 -9.214 -4.495 7.644 -0.004 -3.155 H65 J96 154 J96 H66 H66 H 0 1 N N N 3.366 -9.967 -2.433 10.565 0.712 -3.490 H66 J96 155 J96 H67 H67 H 0 1 N N N 3.564 -10.042 -4.217 9.233 1.857 -3.199 H67 J96 156 J96 H68 H68 H 0 1 N N N 5.450 -8.435 -4.075 11.327 2.850 -2.411 H68 J96 157 J96 H69 H69 H 0 1 N N N 5.250 -8.357 -2.292 10.300 2.468 -1.009 H69 J96 158 J96 H70 H70 H 0 1 N N N 7.664 -9.269 -3.795 13.317 2.704 -0.994 H70 J96 159 J96 H71 H71 H 0 1 N N N 7.470 -9.193 -2.010 12.290 2.323 0.408 H71 J96 160 J96 H72 H72 H 0 1 N N N 7.821 -11.650 -1.871 14.534 1.424 0.791 H72 J96 161 J96 H73 H73 H 0 1 N N N 8.026 -11.719 -3.655 13.400 0.073 0.548 H73 J96 162 J96 H74 H74 H 0 1 N N N 10.046 -12.468 -1.560 16.383 0.005 0.045 H74 J96 163 J96 H75 H75 H 0 1 N N N 10.221 -12.572 -3.345 15.249 -1.345 -0.198 H75 J96 164 J96 H76 H76 H 0 1 N N N 12.089 -10.886 -3.204 17.198 -1.666 -1.644 H76 J96 165 J96 H77 H77 H 0 1 N N N 11.960 -10.951 -1.414 15.781 -1.287 -2.653 H77 J96 166 J96 H78 H78 H 0 1 N N N 14.424 -11.774 -2.847 18.675 -0.811 -3.397 H78 J96 167 J96 H79 H79 H 0 1 N N N 14.033 -11.781 -1.093 17.259 -0.431 -4.405 H79 J96 168 J96 H80 H80 H 0 1 N N N 14.447 -14.179 -0.952 19.120 1.018 -5.061 H80 J96 169 J96 H81 H81 H 0 1 N N N 14.649 -14.292 -2.733 17.870 2.001 -4.263 H81 J96 170 J96 H82 H82 H 0 1 N N N 16.732 -15.057 -0.698 20.816 2.667 -4.439 H82 J96 171 J96 H83 H83 H 0 1 N N N 16.777 -15.163 -2.491 19.566 3.651 -3.640 H83 J96 172 J96 H84 H84 H 0 1 N N N 18.762 -13.865 -2.630 21.741 4.150 -2.634 H84 J96 173 J96 H85 H85 H 0 1 N N N 18.592 -13.272 -0.943 20.739 3.276 -1.450 H85 J96 174 J96 H86 H86 H 0 1 N N N 19.918 -15.069 -0.380 22.261 1.386 -2.894 H86 J96 175 J96 H87 H87 H 0 1 N N N 20.997 -17.646 -1.808 23.857 0.234 -1.054 H87 J96 176 J96 H88 H88 H 0 1 N N N 20.528 -17.145 -0.148 24.860 1.107 -2.237 H88 J96 177 J96 H89 H89 H 0 1 N N N 18.615 -18.654 -0.174 25.796 2.502 -0.414 H89 J96 178 J96 H90 H90 H 0 1 N N N 18.909 -19.062 -1.898 24.794 1.629 0.770 H90 J96 179 J96 H91 H91 H 0 1 N N N 21.174 -19.958 -1.213 25.918 -0.494 0.156 H91 J96 180 J96 H92 H92 H 0 1 N N N 20.687 -19.714 0.499 26.921 0.379 -1.028 H92 J96 181 J96 H93 H93 H 0 1 N N N 19.360 -21.549 0.500 27.858 1.775 0.796 H93 J96 182 J96 H94 H94 H 0 1 N N N 18.673 -21.163 -1.114 26.855 0.901 1.979 H94 J96 183 J96 H2 H2 H 0 1 N N N 21.417 -22.433 -0.603 28.896 -0.467 0.155 H2 J96 184 J96 H4 H4 H 0 1 N N N 20.324 -24.423 -0.611 30.369 0.621 1.649 H4 J96 185 J96 H3 H3 H 0 1 N N N 20.275 -25.217 -2.732 31.128 -1.173 2.851 H3 J96 186 J96 H96 H96 H 0 1 N N N 21.190 -23.768 -4.235 29.931 -2.918 1.796 H96 J96 187 J96 H95 H95 H 0 1 N N N 19.582 -22.997 -4.452 29.185 -3.024 3.425 H95 J96 188 J96 H98 H98 H 0 1 N N N 18.046 -23.356 -0.010 28.533 1.870 2.994 H98 J96 189 J96 H97 H97 H 0 1 N N N 17.939 -24.792 -3.765 29.876 -1.305 5.122 H97 J96 190 # 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 J96 O23 C12 DOUB N N 1 J96 C12 N2 SING N N 2 J96 C12 C13 SING N N 3 J96 N2 C11 SING N N 4 J96 C11 C10 SING N N 5 J96 C10 C9 SING N N 6 J96 C9 C8 SING N N 7 J96 C8 C1 SING N N 8 J96 C1 N SING N N 9 J96 C1 C SING N N 10 J96 N C2 SING N N 11 J96 C2 O6 DOUB N N 12 J96 C2 N1 SING N N 13 J96 N1 C3 SING N N 14 J96 C3 C7 SING N N 15 J96 C3 C4 SING N N 16 J96 C7 O5 DOUB N N 17 J96 C7 O4 SING N N 18 J96 C4 C5 SING N N 19 J96 C5 C6 SING N N 20 J96 C6 O3 DOUB N N 21 J96 C6 O2 SING N N 22 J96 C O1 SING N N 23 J96 C O DOUB N N 24 J96 C13 C14 SING N N 25 J96 C14 C19 DOUB Y N 26 J96 C14 C15 SING Y N 27 J96 C19 C18 SING Y N 28 J96 C19 O7 SING N N 29 J96 C18 C17 DOUB Y N 30 J96 C17 C16 SING Y N 31 J96 C16 C15 DOUB Y N 32 J96 O7 C20 SING N N 33 J96 C20 C21 SING N N 34 J96 C21 N3 SING N N 35 J96 N3 C22 SING N N 36 J96 C22 O22 DOUB N N 37 J96 C22 C23 SING N N 38 J96 C23 C24 SING N N 39 J96 C24 O8 SING N N 40 J96 O8 C25 SING N N 41 J96 C25 C26 SING N N 42 J96 C26 O9 SING N N 43 J96 O9 C27 SING N N 44 J96 C27 C28 SING N N 45 J96 C28 O10 SING N N 46 J96 O10 C29 SING N N 47 J96 C29 C30 SING N N 48 J96 C30 O11 SING N N 49 J96 O11 C31 SING N N 50 J96 C31 C32 SING N N 51 J96 C32 O12 SING N N 52 J96 O12 C33 SING N N 53 J96 C33 C34 SING N N 54 J96 C34 O13 SING N N 55 J96 O13 C35 SING N N 56 J96 C35 C36 SING N N 57 J96 C36 O14 SING N N 58 J96 O14 C37 SING N N 59 J96 C37 C38 SING N N 60 J96 C38 O15 SING N N 61 J96 O15 C39 SING N N 62 J96 C39 C40 SING N N 63 J96 C40 O16 SING N N 64 J96 O16 C41 SING N N 65 J96 C41 C42 SING N N 66 J96 C42 O17 SING N N 67 J96 O17 C43 SING N N 68 J96 C43 C44 SING N N 69 J96 C44 O18 SING N N 70 J96 O18 C45 SING N N 71 J96 C45 C46 SING N N 72 J96 C46 O19 SING N N 73 J96 O19 C47 SING N N 74 J96 C47 C48 SING N N 75 J96 C48 N4 SING N N 76 J96 N4 C49 SING N N 77 J96 C49 O21 DOUB N N 78 J96 C49 C50 SING N N 79 J96 C50 C51 SING N N 80 J96 C51 C52 SING N N 81 J96 C52 C53 SING N N 82 J96 C53 C54 SING N N 83 J96 C54 C57 SING N N 84 J96 C54 S SING N N 85 J96 C57 C56 SING N N 86 J96 C57 N6 SING N N 87 J96 C56 C55 SING N N 88 J96 C56 N5 SING N N 89 J96 C55 S SING N N 90 J96 N6 C58 SING N N 91 J96 C58 O20 DOUB N N 92 J96 C58 N5 SING N N 93 J96 N2 H22 SING N N 94 J96 C11 H20 SING N N 95 J96 C11 H21 SING N N 96 J96 C10 H18 SING N N 97 J96 C10 H19 SING N N 98 J96 C9 H16 SING N N 99 J96 C9 H17 SING N N 100 J96 C8 H14 SING N N 101 J96 C8 H15 SING N N 102 J96 C1 H SING N N 103 J96 N H6 SING N N 104 J96 N1 H7 SING N N 105 J96 C3 H1 SING N N 106 J96 O4 H13 SING N N 107 J96 C4 H8 SING N N 108 J96 C4 H9 SING N N 109 J96 C5 H10 SING N N 110 J96 C5 H11 SING N N 111 J96 O2 H12 SING N N 112 J96 O1 H5 SING N N 113 J96 C13 H23 SING N N 114 J96 C13 H24 SING N N 115 J96 C18 H28 SING N N 116 J96 C17 H27 SING N N 117 J96 C16 H26 SING N N 118 J96 C15 H25 SING N N 119 J96 C20 H29 SING N N 120 J96 C20 H30 SING N N 121 J96 C21 H31 SING N N 122 J96 C21 H32 SING N N 123 J96 N3 H33 SING N N 124 J96 C23 H34 SING N N 125 J96 C23 H35 SING N N 126 J96 C24 H36 SING N N 127 J96 C24 H37 SING N N 128 J96 C25 H38 SING N N 129 J96 C25 H39 SING N N 130 J96 C26 H40 SING N N 131 J96 C26 H41 SING N N 132 J96 C27 H42 SING N N 133 J96 C27 H43 SING N N 134 J96 C28 H44 SING N N 135 J96 C28 H45 SING N N 136 J96 C29 H46 SING N N 137 J96 C29 H47 SING N N 138 J96 C30 H48 SING N N 139 J96 C30 H49 SING N N 140 J96 C31 H50 SING N N 141 J96 C31 H51 SING N N 142 J96 C32 H52 SING N N 143 J96 C32 H53 SING N N 144 J96 C33 H54 SING N N 145 J96 C33 H55 SING N N 146 J96 C34 H56 SING N N 147 J96 C34 H57 SING N N 148 J96 C35 H58 SING N N 149 J96 C35 H59 SING N N 150 J96 C36 H60 SING N N 151 J96 C36 H61 SING N N 152 J96 C37 H62 SING N N 153 J96 C37 H63 SING N N 154 J96 C38 H64 SING N N 155 J96 C38 H65 SING N N 156 J96 C39 H66 SING N N 157 J96 C39 H67 SING N N 158 J96 C40 H68 SING N N 159 J96 C40 H69 SING N N 160 J96 C41 H70 SING N N 161 J96 C41 H71 SING N N 162 J96 C42 H72 SING N N 163 J96 C42 H73 SING N N 164 J96 C43 H74 SING N N 165 J96 C43 H75 SING N N 166 J96 C44 H76 SING N N 167 J96 C44 H77 SING N N 168 J96 C45 H78 SING N N 169 J96 C45 H79 SING N N 170 J96 C46 H80 SING N N 171 J96 C46 H81 SING N N 172 J96 C47 H82 SING N N 173 J96 C47 H83 SING N N 174 J96 C48 H84 SING N N 175 J96 C48 H85 SING N N 176 J96 N4 H86 SING N N 177 J96 C50 H87 SING N N 178 J96 C50 H88 SING N N 179 J96 C51 H89 SING N N 180 J96 C51 H90 SING N N 181 J96 C52 H91 SING N N 182 J96 C52 H92 SING N N 183 J96 C53 H93 SING N N 184 J96 C53 H94 SING N N 185 J96 C54 H2 SING N N 186 J96 C57 H4 SING N N 187 J96 C56 H3 SING N N 188 J96 C55 H96 SING N N 189 J96 C55 H95 SING N N 190 J96 N6 H98 SING N N 191 J96 N5 H97 SING N N 192 # 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 J96 SMILES ACDLabs 12.01 "O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Cc3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O" J96 InChI InChI 1.03 ;InChI=1S/C59H99N7O24S/c67-51(11-4-3-10-50-55-48(44-91-50)65-59(77)66-55)61-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-52(68)62-17-20-90-49-9-2-1-7-45(49)43-53(69)60-15-6-5-8-46(56(72)73)63-58(76)64-47(57(74)75)12-13-54(70)71/h1-2,7,9,46-48,50,55H,3-6,8,10-44H2,(H,60,69)(H,61,67)(H,62,68)(H,70,71)(H,72,73)(H,74,75)(H2,63,64,76)(H2,65,66,77)/t46-,47-,48-,50-,55-/m0/s1 ; J96 InChIKey InChI 1.03 GKXYXVKHEPOANF-KCKUEOPDSA-N J96 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O" J96 SMILES CACTVS 3.385 "OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)C(O)=O)C(O)=O" J96 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CC(=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" J96 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)CC(=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 J96 "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]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid" J96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(2S)-2-[[(2S)-6-[2-[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]ethanoylamino]-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 J96 "Create component" 2013-12-09 PDBJ J96 "Initial release" 2014-06-18 RCSB #