data_JG5 # _chem_comp.id JG5 _chem_comp.name Somapacitan _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C51 H89 N11 O19 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S)-6-acetamido-2-[[2-[2-[2-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[2-[2-[2-[4-[16-(1H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-20 _chem_comp.pdbx_modified_date 2023-09-13 _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 1192.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JG5 _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 6QIO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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 JG5 N12 N1 N 0 1 Y N N 11.394 -10.599 -48.677 -24.566 10.122 -2.442 N12 JG5 1 JG5 C15 C1 C 0 1 N N N 3.209 -12.059 -55.452 -14.784 0.414 0.849 C15 JG5 2 JG5 C17 C2 C 0 1 N N N 0.756 -11.381 -55.217 -13.143 -1.425 1.255 C17 JG5 3 JG5 C20 C3 C 0 1 N N N -2.554 -11.086 -56.811 -10.658 -3.975 2.722 C20 JG5 4 JG5 C21 C4 C 0 1 N N N -2.577 -9.881 -57.789 -9.872 -5.087 2.076 C21 JG5 5 JG5 C28 C5 C 0 1 N N N -6.050 -9.386 -59.704 -6.186 -7.263 0.261 C28 JG5 6 JG5 C01 C6 C 0 1 N N N 5.649 -12.923 -55.473 -16.426 2.253 0.443 C01 JG5 7 JG5 C02 C7 C 0 1 N N N 6.474 -14.217 -55.432 -17.225 3.382 1.098 C02 JG5 8 JG5 C03 C8 C 0 1 N N N 7.976 -13.884 -55.046 -18.068 4.092 0.037 C03 JG5 9 JG5 C04 C9 C 0 1 N N N 8.393 -14.947 -53.979 -18.866 5.221 0.692 C04 JG5 10 JG5 C05 C10 C 0 1 N N N 9.042 -14.266 -52.781 -19.709 5.931 -0.369 C05 JG5 11 JG5 C06 C11 C 0 1 N N N 8.013 -13.874 -51.745 -20.508 7.060 0.285 C06 JG5 12 JG5 C07 C12 C 0 1 N N N 8.397 -12.466 -51.192 -21.351 7.771 -0.775 C07 JG5 13 JG5 C08 C13 C 0 1 N N N 8.332 -12.322 -49.644 -22.149 8.899 -0.120 C08 JG5 14 JG5 C09 C14 C 0 1 Y N N 9.499 -11.371 -49.314 -22.980 9.599 -1.165 C09 JG5 15 JG5 C14 C15 C 0 1 N N N 4.147 -13.283 -55.587 -15.583 1.543 1.504 C14 JG5 16 JG5 C16 C16 C 0 1 N N N 1.744 -12.548 -55.360 -13.941 -0.296 1.910 C16 JG5 17 JG5 C18 C17 C 0 1 N N N -0.703 -11.920 -55.371 -12.300 -2.135 2.316 C18 JG5 18 JG5 C19 C18 C 0 1 N N N -1.217 -11.881 -56.836 -11.501 -3.264 1.661 C19 JG5 19 JG5 C27 C19 C 0 1 N N N -5.050 -8.356 -60.380 -7.050 -6.228 0.985 C27 JG5 20 JG5 C29 C20 C 0 1 N N N -6.992 -10.107 -60.717 -5.225 -6.548 -0.691 C29 JG5 21 JG5 C30 C21 C 0 1 N N N -6.491 -11.557 -61.044 -4.374 -7.567 -1.404 C30 JG5 22 JG5 C33 C22 C 0 1 N N N -6.021 -13.313 -62.938 -2.621 -8.156 -2.992 C33 JG5 23 JG5 C34 C23 C 0 1 N N N -7.240 -14.018 -63.543 -1.661 -7.441 -3.944 C34 JG5 24 JG5 C36 C24 C 0 1 N N N -9.245 -13.675 -64.811 0.201 -5.932 -3.988 C36 JG5 25 JG5 C37 C25 C 0 1 N N N -9.747 -12.973 -66.104 1.125 -5.119 -3.079 C37 JG5 26 JG5 C39 C26 C 0 1 N N N -12.092 -13.240 -66.448 2.805 -5.345 -1.385 C39 JG5 27 JG5 C40 C27 C 0 1 N N N -13.345 -12.323 -66.532 3.570 -6.371 -0.589 C40 JG5 28 JG5 C43 C28 C 0 1 N N S -15.645 -11.670 -65.638 5.227 -6.974 1.092 C43 JG5 29 JG5 C44 C29 C 0 1 N N N -16.844 -12.537 -66.049 6.558 -6.375 1.551 C44 JG5 30 JG5 C45 C30 C 0 1 N N N -18.230 -11.853 -65.782 7.431 -6.076 0.330 C45 JG5 31 JG5 C46 C31 C 0 1 N N N -19.096 -12.764 -64.849 8.742 -5.487 0.782 C46 JG5 32 JG5 C49 C32 C 0 1 N N R -19.538 -13.696 -62.466 10.950 -4.570 0.311 C49 JG5 33 JG5 C50 C33 C 0 1 N N N -21.052 -13.253 -62.439 11.543 -3.721 -0.815 C50 JG5 34 JG5 C51 C34 C 0 1 N N N -21.949 -14.355 -63.034 10.631 -2.522 -1.084 C51 JG5 35 JG5 C52 C35 C 0 1 N N N -23.449 -14.059 -62.898 11.215 -1.686 -2.194 C52 JG5 36 JG5 C55 C36 C 0 1 N N N -25.635 -13.217 -63.898 11.146 0.242 -3.682 C55 JG5 37 JG5 C56 C37 C 0 1 N N N -26.080 -12.059 -64.851 10.234 1.441 -3.951 C56 JG5 38 JG5 C58 C38 C 0 1 N N N -27.673 -10.242 -64.566 9.391 3.450 -2.952 C58 JG5 39 JG5 C59 C39 C 0 1 N N N -28.189 -9.921 -66.011 9.449 4.284 -1.671 C59 JG5 40 JG5 C61 C40 C 0 1 N N N -30.270 -10.316 -67.233 10.938 5.585 -0.315 C61 JG5 41 JG5 C62 C41 C 0 1 N N N -30.292 -11.173 -68.554 12.365 6.060 -0.225 C62 JG5 42 JG5 C65 C42 C 0 1 N N S -30.374 -9.075 -70.092 14.142 7.294 0.895 C65 JG5 43 JG5 C66 C43 C 0 1 N N N -29.473 -8.687 -71.272 14.200 8.583 1.719 C66 JG5 44 JG5 C67 C44 C 0 1 N N N -30.050 -9.111 -72.637 13.450 9.694 0.982 C67 JG5 45 JG5 C68 C45 C 0 1 N N N -29.024 -9.081 -73.777 13.508 10.982 1.806 C68 JG5 46 JG5 C69 C46 C 0 1 N N N -27.757 -8.228 -73.447 12.758 12.093 1.069 C69 JG5 47 JG5 C71 C47 C 0 1 N N N -25.438 -7.980 -74.454 12.216 14.445 1.402 C71 JG5 48 JG5 C73 C48 C 0 1 N N N -24.527 -7.833 -75.685 12.273 15.714 2.214 C73 JG5 49 JG5 C78 C49 C 0 1 N N N -31.803 -8.618 -70.372 14.983 6.235 1.559 C78 JG5 50 JG5 C81 C50 C 0 1 N N N -18.875 -13.636 -61.064 11.907 -5.681 0.660 C81 JG5 51 JG5 C84 C51 C 0 1 N N N -15.850 -11.047 -64.255 4.418 -7.381 2.297 C84 JG5 52 JG5 N10 N2 N 0 1 Y N N 9.475 -10.034 -49.576 -22.612 10.649 -1.900 N10 JG5 53 JG5 N11 N3 N 0 1 Y N N 10.656 -9.526 -49.157 -23.603 10.947 -2.670 N11 JG5 54 JG5 N13 N4 N 0 1 Y N N 10.659 -11.750 -48.797 -24.203 9.294 -1.523 N13 JG5 55 JG5 N23 N5 N 0 1 N N N -3.834 -9.116 -57.910 -9.053 -5.854 2.823 N23 JG5 56 JG5 N32 N6 N 0 1 N N N -6.454 -11.955 -62.478 -3.449 -7.165 -2.299 N32 JG5 57 JG5 N42 N7 N 0 1 N N N -14.471 -12.507 -65.585 4.484 -5.976 0.319 N42 JG5 58 JG5 N48 N8 N 0 1 N N N -18.753 -12.832 -63.400 9.675 -5.143 -0.128 N48 JG5 59 JG5 N54 N9 N 0 1 N N N -24.190 -13.496 -64.033 10.578 -0.571 -2.604 N54 JG5 60 JG5 N64 N10 N 0 1 N N N -30.341 -10.538 -69.913 12.754 6.833 0.808 N64 JG5 61 JG5 N70 N11 N 0 1 N N N -26.895 -8.092 -74.628 12.813 13.326 1.858 N70 JG5 62 JG5 O22 O1 O 0 1 N N N -1.633 -9.561 -58.410 -9.975 -5.291 0.886 O22 JG5 63 JG5 O25 O2 O 0 1 N N N -4.502 -6.589 -58.404 -9.159 -7.813 1.383 O25 JG5 64 JG5 O26 O3 O 0 1 N N N -2.604 -7.470 -59.524 -7.475 -7.670 3.190 O26 JG5 65 JG5 O31 O4 O 0 1 N N N -6.143 -12.293 -60.166 -4.521 -8.748 -1.173 O31 JG5 66 JG5 O35 O5 O 0 1 N N N -7.961 -13.145 -64.447 -0.745 -6.645 -3.189 O35 JG5 67 JG5 O38 O6 O 0 1 N N N -11.067 -12.498 -65.853 1.903 -6.006 -2.274 O38 JG5 68 JG5 O41 O7 O 0 1 N N N -13.401 -11.477 -67.345 3.363 -7.553 -0.767 O41 JG5 69 JG5 O47 O8 O 0 1 N N N -20.018 -13.397 -65.284 8.958 -5.322 1.964 O47 JG5 70 JG5 O53 O9 O 0 1 N N N -24.016 -14.286 -61.862 12.257 -2.016 -2.718 O53 JG5 71 JG5 O57 O10 O 0 1 N N N -27.402 -11.666 -64.460 10.217 2.293 -2.804 O57 JG5 72 JG5 O60 O11 O 0 1 N N N -29.244 -10.858 -66.348 10.774 4.787 -1.490 O60 JG5 73 JG5 O63 O12 O 0 1 N N N -30.265 -12.349 -68.476 13.164 5.746 -1.082 O63 JG5 74 JG5 O72 O13 O 0 1 N N N -24.968 -8.009 -73.362 11.632 14.431 0.339 O72 JG5 75 JG5 O79 O14 O 0 1 N N N -32.769 -9.375 -70.102 16.296 6.440 1.748 O79 JG5 76 JG5 O80 O15 O 0 1 N N N -32.014 -7.476 -70.872 14.475 5.200 1.922 O80 JG5 77 JG5 O82 O16 O 0 1 N N N -19.395 -12.936 -60.141 13.145 -5.390 1.089 O82 JG5 78 JG5 O83 O17 O 0 1 N N N -17.806 -14.270 -60.836 11.560 -6.833 0.552 O83 JG5 79 JG5 O85 O18 O 0 1 N N N -15.866 -11.780 -63.222 4.904 -8.291 3.155 O85 JG5 80 JG5 O86 O19 O 0 1 N N N -16.007 -9.799 -64.151 3.332 -6.888 2.489 O86 JG5 81 JG5 S24 S1 S 0 1 N N N -3.945 -7.804 -59.017 -8.189 -7.076 2.114 S24 JG5 82 JG5 H1 H1 H 0 1 N N N 12.319 -10.541 -48.302 -25.427 10.126 -2.888 H1 JG5 83 JG5 H3 H2 H 0 1 N N N 3.467 -11.497 -54.543 -15.471 -0.299 0.392 H3 JG5 84 JG5 H2 H3 H 0 1 N N N 3.325 -11.408 -56.331 -14.130 0.829 0.082 H2 JG5 85 JG5 H4 H4 H 0 1 N N N 0.956 -10.632 -55.998 -13.829 -2.138 0.798 H4 JG5 86 JG5 H5 H5 H 0 1 N N N 0.874 -10.918 -54.226 -12.488 -1.010 0.488 H5 JG5 87 JG5 H7 H6 H 0 1 N N N -2.716 -10.709 -55.790 -11.313 -4.390 3.488 H7 JG5 88 JG5 H6 H7 H 0 1 N N N -3.371 -11.770 -57.083 -9.972 -3.261 3.178 H6 JG5 89 JG5 H8 H8 H 0 1 N N N -6.672 -8.840 -58.980 -5.614 -7.834 0.992 H8 JG5 90 JG5 H9 H9 H 0 1 N N N -5.458 -10.149 -59.177 -6.826 -7.938 -0.307 H9 JG5 91 JG5 H11 H10 H 0 1 N N N 5.951 -12.321 -56.343 -17.112 1.540 -0.014 H11 JG5 92 JG5 H10 H11 H 0 1 N N N 5.821 -12.347 -54.552 -15.771 2.668 -0.324 H10 JG5 93 JG5 H12 H12 H 0 1 N N N 6.047 -14.899 -54.682 -17.879 2.967 1.864 H12 JG5 94 JG5 H13 H13 H 0 1 N N N 6.449 -14.698 -56.421 -16.538 4.095 1.554 H13 JG5 95 JG5 H14 H14 H 0 1 N N N 8.624 -13.958 -55.932 -17.413 4.508 -0.730 H14 JG5 96 JG5 H15 H15 H 0 1 N N N 8.046 -12.871 -54.624 -18.754 3.379 -0.420 H15 JG5 97 JG5 H16 H16 H 0 1 N N N 7.500 -15.496 -53.645 -19.521 4.806 1.458 H16 JG5 98 JG5 H17 H17 H 0 1 N N N 9.109 -15.651 -54.428 -18.180 5.935 1.148 H17 JG5 99 JG5 H19 H18 H 0 1 N N N 9.764 -14.958 -52.324 -19.055 6.347 -1.136 H19 JG5 100 JG5 H18 H19 H 0 1 N N N 9.567 -13.362 -53.124 -20.396 5.218 -0.826 H18 JG5 101 JG5 H20 H20 H 0 1 N N N 7.015 -13.834 -52.206 -21.163 6.645 1.052 H20 JG5 102 JG5 H21 H21 H 0 1 N N N 8.009 -14.608 -50.926 -19.822 7.774 0.742 H21 JG5 103 JG5 H23 H22 H 0 1 N N N 9.426 -12.244 -51.512 -20.696 8.186 -1.542 H23 JG5 104 JG5 H22 H23 H 0 1 N N N 7.709 -11.729 -51.632 -22.037 7.057 -1.232 H22 JG5 105 JG5 H25 H24 H 0 1 N N N 7.371 -11.887 -49.331 -22.804 8.484 0.646 H25 JG5 106 JG5 H24 H25 H 0 1 N N N 8.470 -13.297 -49.154 -21.463 9.613 0.336 H24 JG5 107 JG5 H26 H26 H 0 1 N N N 3.974 -13.748 -56.568 -16.238 1.128 2.270 H26 JG5 108 JG5 H27 H27 H 0 1 N N N 3.899 -14.001 -54.792 -14.897 2.256 1.960 H27 JG5 109 JG5 H28 H28 H 0 1 N N N 1.499 -13.111 -56.273 -13.255 0.417 2.366 H28 JG5 110 JG5 H29 H29 H 0 1 N N N 1.644 -13.207 -54.485 -14.596 -0.712 2.676 H29 JG5 111 JG5 H30 H30 H 0 1 N N N -1.371 -11.305 -54.750 -11.613 -1.422 2.772 H30 JG5 112 JG5 H31 H31 H 0 1 N N N -0.730 -12.962 -55.018 -12.954 -2.551 3.082 H31 JG5 113 JG5 H32 H32 H 0 1 N N N -1.389 -12.902 -57.206 -10.846 -2.849 0.894 H32 JG5 114 JG5 H33 H33 H 0 1 N N N -0.485 -11.375 -57.483 -12.188 -3.978 1.204 H33 JG5 115 JG5 H35 H34 H 0 1 N N N -4.469 -8.846 -61.175 -6.410 -5.554 1.553 H35 JG5 116 JG5 H34 H35 H 0 1 N N N -5.601 -7.502 -60.802 -7.622 -5.657 0.254 H34 JG5 117 JG5 H36 H36 H 0 1 N N N -7.027 -9.523 -61.649 -5.797 -5.977 -1.423 H36 JG5 118 JG5 H37 H37 H 0 1 N N N -8.001 -10.168 -60.284 -4.585 -5.873 -0.123 H37 JG5 119 JG5 H39 H38 H 0 1 N N N -5.640 -13.893 -62.084 -3.261 -8.830 -3.560 H39 JG5 120 JG5 H38 H39 H 0 1 N N N -5.231 -13.216 -63.697 -2.049 -8.727 -2.260 H38 JG5 121 JG5 H40 H40 H 0 1 N N N -7.914 -14.328 -62.731 -1.107 -8.180 -4.524 H40 JG5 122 JG5 H41 H41 H 0 1 N N N -6.901 -14.906 -64.097 -2.228 -6.800 -4.619 H41 JG5 123 JG5 H42 H42 H 0 1 N N N -9.961 -13.496 -63.995 -0.328 -5.260 -4.663 H42 JG5 124 JG5 H43 H43 H 0 1 N N N -9.158 -14.757 -64.991 0.793 -6.639 -4.569 H43 JG5 125 JG5 H44 H44 H 0 1 N N N -9.759 -13.689 -66.939 1.788 -4.506 -3.690 H44 JG5 126 JG5 H45 H45 H 0 1 N N N -9.086 -12.130 -66.353 0.527 -4.474 -2.435 H45 JG5 127 JG5 H46 H46 H 0 1 N N N -12.316 -14.127 -65.838 2.241 -4.705 -0.705 H46 JG5 128 JG5 H47 H47 H 0 1 N N N -11.790 -13.556 -67.457 3.503 -4.737 -1.960 H47 JG5 129 JG5 H48 H48 H 0 1 N N N -15.510 -10.868 -66.379 5.417 -7.848 0.470 H48 JG5 130 JG5 H49 H49 H 0 1 N N N -16.805 -13.478 -65.481 6.372 -5.451 2.099 H49 JG5 131 JG5 H50 H50 H 0 1 N N N -16.764 -12.755 -67.124 7.072 -7.085 2.199 H50 JG5 132 JG5 H52 H51 H 0 1 N N N -18.070 -10.879 -65.296 7.617 -7.000 -0.218 H52 JG5 133 JG5 H51 H52 H 0 1 N N N -18.755 -11.704 -66.737 6.918 -5.366 -0.319 H51 JG5 134 JG5 H53 H53 H 0 1 N N N -19.496 -14.736 -62.822 10.784 -3.945 1.189 H53 JG5 135 JG5 H55 H54 H 0 1 N N N -21.170 -12.332 -63.029 12.531 -3.367 -0.522 H55 JG5 136 JG5 H54 H55 H 0 1 N N N -21.355 -13.063 -61.399 11.626 -4.324 -1.719 H54 JG5 137 JG5 H57 H56 H 0 1 N N N -21.731 -15.300 -62.515 9.642 -2.876 -1.377 H57 JG5 138 JG5 H56 H57 H 0 1 N N N -21.710 -14.460 -64.102 10.548 -1.919 -0.180 H56 JG5 139 JG5 H59 H58 H 0 1 N N N -25.849 -12.928 -62.858 11.229 -0.361 -4.587 H59 JG5 140 JG5 H58 H59 H 0 1 N N N -26.201 -14.126 -64.150 12.134 0.595 -3.389 H58 JG5 141 JG5 H61 H60 H 0 1 N N N -26.085 -12.411 -65.893 10.608 1.996 -4.811 H61 JG5 142 JG5 H60 H61 H 0 1 N N N -25.391 -11.207 -64.755 9.223 1.089 -4.157 H60 JG5 143 JG5 H63 H62 H 0 1 N N N -26.750 -9.676 -64.371 8.362 3.140 -3.137 H63 JG5 144 JG5 H62 H63 H 0 1 N N N -28.440 -9.958 -63.830 9.748 4.047 -3.791 H62 JG5 145 JG5 H64 H64 H 0 1 N N N -27.362 -10.021 -66.730 8.751 5.118 -1.749 H64 JG5 146 JG5 H65 H65 H 0 1 N N N -28.582 -8.894 -66.044 9.177 3.662 -0.818 H65 JG5 147 JG5 H67 H66 H 0 1 N N N -30.037 -9.268 -67.474 10.697 4.989 0.565 H67 JG5 148 JG5 H66 H67 H 0 1 N N N -31.252 -10.369 -66.740 10.271 6.446 -0.365 H66 JG5 149 JG5 H68 H68 H 0 1 N N N -30.008 -8.578 -69.181 14.525 7.487 -0.107 H68 JG5 150 JG5 H70 H69 H 0 1 N N N -28.494 -9.172 -71.140 13.736 8.413 2.691 H70 JG5 151 JG5 H69 H70 H 0 1 N N N -29.344 -7.595 -71.270 15.240 8.877 1.859 H69 JG5 152 JG5 H72 H71 H 0 1 N N N -30.874 -8.428 -72.893 13.914 9.863 0.010 H72 JG5 153 JG5 H71 H72 H 0 1 N N N -30.438 -10.136 -72.546 12.410 9.399 0.842 H71 JG5 154 JG5 H73 H73 H 0 1 N N N -29.507 -8.658 -74.670 13.044 10.812 2.778 H73 JG5 155 JG5 H74 H74 H 0 1 N N N -28.705 -10.113 -73.987 14.548 11.276 1.946 H74 JG5 156 JG5 H76 H75 H 0 1 N N N -27.191 -8.720 -72.643 13.222 12.262 0.097 H76 JG5 157 JG5 H75 H76 H 0 1 N N N -28.073 -7.228 -73.114 11.718 11.798 0.929 H75 JG5 158 JG5 H77 H77 H 0 1 N N N -23.478 -7.770 -75.360 11.739 16.505 1.689 H77 JG5 159 JG5 H78 H78 H 0 1 N N N -24.655 -8.706 -76.342 11.809 15.544 3.185 H78 JG5 160 JG5 H79 H79 H 0 1 N N N -24.797 -6.918 -76.234 13.313 16.008 2.354 H79 JG5 161 JG5 H83 H80 H 0 1 N N N -4.623 -9.361 -57.347 -8.970 -5.691 3.776 H83 JG5 162 JG5 H84 H81 H 0 1 N N N -6.731 -11.284 -63.166 -3.331 -6.220 -2.483 H84 JG5 163 JG5 H85 H82 H 0 1 N N N -14.415 -13.228 -64.894 4.649 -5.030 0.461 H85 JG5 164 JG5 H86 H83 H 0 1 N N N -17.988 -12.293 -63.048 9.503 -5.275 -1.073 H86 JG5 165 JG5 H87 H84 H 0 1 N N N -23.719 -13.302 -64.894 9.744 -0.306 -2.184 H87 JG5 166 JG5 H88 H85 H 0 1 N N N -30.352 -11.125 -70.722 12.116 7.084 1.493 H88 JG5 167 JG5 H89 H86 H 0 1 N N N -27.295 -8.076 -75.544 13.280 13.337 2.708 H89 JG5 168 JG5 H80 H87 H 0 1 N N N -33.584 -8.944 -70.332 16.794 5.732 2.178 H80 JG5 169 JG5 H81 H88 H 0 1 N N N -18.862 -12.998 -59.357 13.723 -6.136 1.301 H81 JG5 170 JG5 H82 H89 H 0 1 N N N -16.006 -11.241 -62.453 4.349 -8.521 3.913 H82 JG5 171 # 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 JG5 C73 C71 SING N N 1 JG5 N70 C71 SING N N 2 JG5 N70 C69 SING N N 3 JG5 C71 O72 DOUB N N 4 JG5 C68 C69 SING N N 5 JG5 C68 C67 SING N N 6 JG5 C67 C66 SING N N 7 JG5 C66 C65 SING N N 8 JG5 O80 C78 DOUB N N 9 JG5 C78 O79 SING N N 10 JG5 C78 C65 SING N N 11 JG5 C65 N64 SING N N 12 JG5 N64 C62 SING N N 13 JG5 C62 O63 DOUB N N 14 JG5 C62 C61 SING N N 15 JG5 O41 C40 DOUB N N 16 JG5 C61 O60 SING N N 17 JG5 C40 C39 SING N N 18 JG5 C40 N42 SING N N 19 JG5 C39 O38 SING N N 20 JG5 O60 C59 SING N N 21 JG5 C37 O38 SING N N 22 JG5 C37 C36 SING N N 23 JG5 C44 C45 SING N N 24 JG5 C44 C43 SING N N 25 JG5 C59 C58 SING N N 26 JG5 C45 C46 SING N N 27 JG5 C43 N42 SING N N 28 JG5 C43 C84 SING N N 29 JG5 O47 C46 DOUB N N 30 JG5 C56 O57 SING N N 31 JG5 C56 C55 SING N N 32 JG5 C46 N48 SING N N 33 JG5 C36 O35 SING N N 34 JG5 C58 O57 SING N N 35 JG5 O35 C34 SING N N 36 JG5 C84 O86 DOUB N N 37 JG5 C84 O85 SING N N 38 JG5 N54 C55 SING N N 39 JG5 N54 C52 SING N N 40 JG5 C34 C33 SING N N 41 JG5 N48 C49 SING N N 42 JG5 C51 C52 SING N N 43 JG5 C51 C50 SING N N 44 JG5 C33 N32 SING N N 45 JG5 C52 O53 DOUB N N 46 JG5 N32 C30 SING N N 47 JG5 C49 C50 SING N N 48 JG5 C49 C81 SING N N 49 JG5 C81 O83 DOUB N N 50 JG5 C81 O82 SING N N 51 JG5 C30 C29 SING N N 52 JG5 C30 O31 DOUB N N 53 JG5 C29 C28 SING N N 54 JG5 C27 C28 SING N N 55 JG5 C27 S24 SING N N 56 JG5 O26 S24 DOUB N N 57 JG5 S24 O25 DOUB N N 58 JG5 S24 N23 SING N N 59 JG5 O22 C21 DOUB N N 60 JG5 N23 C21 SING N N 61 JG5 C21 C20 SING N N 62 JG5 C19 C20 SING N N 63 JG5 C19 C18 SING N N 64 JG5 C14 C01 SING N N 65 JG5 C14 C15 SING N N 66 JG5 C01 C02 SING N N 67 JG5 C15 C16 SING N N 68 JG5 C02 C03 SING N N 69 JG5 C18 C17 SING N N 70 JG5 C16 C17 SING N N 71 JG5 C03 C04 SING N N 72 JG5 C04 C05 SING N N 73 JG5 C05 C06 SING N N 74 JG5 C06 C07 SING N N 75 JG5 C07 C08 SING N N 76 JG5 C08 C09 SING N N 77 JG5 N10 C09 SING Y N 78 JG5 N10 N11 DOUB Y N 79 JG5 C09 N13 DOUB Y N 80 JG5 N11 N12 SING Y N 81 JG5 N13 N12 SING Y N 82 JG5 N12 H1 SING N N 83 JG5 C15 H3 SING N N 84 JG5 C15 H2 SING N N 85 JG5 C17 H4 SING N N 86 JG5 C17 H5 SING N N 87 JG5 C20 H7 SING N N 88 JG5 C20 H6 SING N N 89 JG5 C28 H8 SING N N 90 JG5 C28 H9 SING N N 91 JG5 C01 H11 SING N N 92 JG5 C01 H10 SING N N 93 JG5 C02 H12 SING N N 94 JG5 C02 H13 SING N N 95 JG5 C03 H14 SING N N 96 JG5 C03 H15 SING N N 97 JG5 C04 H16 SING N N 98 JG5 C04 H17 SING N N 99 JG5 C05 H19 SING N N 100 JG5 C05 H18 SING N N 101 JG5 C06 H20 SING N N 102 JG5 C06 H21 SING N N 103 JG5 C07 H23 SING N N 104 JG5 C07 H22 SING N N 105 JG5 C08 H25 SING N N 106 JG5 C08 H24 SING N N 107 JG5 C14 H26 SING N N 108 JG5 C14 H27 SING N N 109 JG5 C16 H28 SING N N 110 JG5 C16 H29 SING N N 111 JG5 C18 H30 SING N N 112 JG5 C18 H31 SING N N 113 JG5 C19 H32 SING N N 114 JG5 C19 H33 SING N N 115 JG5 C27 H35 SING N N 116 JG5 C27 H34 SING N N 117 JG5 C29 H36 SING N N 118 JG5 C29 H37 SING N N 119 JG5 C33 H39 SING N N 120 JG5 C33 H38 SING N N 121 JG5 C34 H40 SING N N 122 JG5 C34 H41 SING N N 123 JG5 C36 H42 SING N N 124 JG5 C36 H43 SING N N 125 JG5 C37 H44 SING N N 126 JG5 C37 H45 SING N N 127 JG5 C39 H46 SING N N 128 JG5 C39 H47 SING N N 129 JG5 C43 H48 SING N N 130 JG5 C44 H49 SING N N 131 JG5 C44 H50 SING N N 132 JG5 C45 H52 SING N N 133 JG5 C45 H51 SING N N 134 JG5 C49 H53 SING N N 135 JG5 C50 H55 SING N N 136 JG5 C50 H54 SING N N 137 JG5 C51 H57 SING N N 138 JG5 C51 H56 SING N N 139 JG5 C55 H59 SING N N 140 JG5 C55 H58 SING N N 141 JG5 C56 H61 SING N N 142 JG5 C56 H60 SING N N 143 JG5 C58 H63 SING N N 144 JG5 C58 H62 SING N N 145 JG5 C59 H64 SING N N 146 JG5 C59 H65 SING N N 147 JG5 C61 H67 SING N N 148 JG5 C61 H66 SING N N 149 JG5 C65 H68 SING N N 150 JG5 C66 H70 SING N N 151 JG5 C66 H69 SING N N 152 JG5 C67 H72 SING N N 153 JG5 C67 H71 SING N N 154 JG5 C68 H73 SING N N 155 JG5 C68 H74 SING N N 156 JG5 C69 H76 SING N N 157 JG5 C69 H75 SING N N 158 JG5 C73 H77 SING N N 159 JG5 C73 H78 SING N N 160 JG5 C73 H79 SING N N 161 JG5 N23 H83 SING N N 162 JG5 N32 H84 SING N N 163 JG5 N42 H85 SING N N 164 JG5 N48 H86 SING N N 165 JG5 N54 H87 SING N N 166 JG5 N64 H88 SING N N 167 JG5 N70 H89 SING N N 168 JG5 O79 H80 SING N N 169 JG5 O82 H81 SING N N 170 JG5 O85 H82 SING N N 171 # 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 JG5 InChI InChI 1.03 "InChI=1S/C51H89N11O19S/c1-38(63)52-26-16-15-18-39(49(70)71)56-47(68)36-80-33-32-79-30-28-54-44(65)24-22-40(50(72)73)55-45(66)25-23-41(51(74)75)57-48(69)37-81-34-31-78-29-27-53-43(64)21-17-35-82(76,77)60-46(67)20-14-12-10-8-6-4-2-3-5-7-9-11-13-19-42-58-61-62-59-42/h39-41H,2-37H2,1H3,(H,52,63)(H,53,64)(H,54,65)(H,55,66)(H,56,68)(H,57,69)(H,60,67)(H,70,71)(H,72,73)(H,74,75)(H,58,59,61,62)/t39-,40+,41-/m0/s1" JG5 InChIKey InChI 1.03 FKEQBELVDINLPJ-HMVVSKLPSA-N JG5 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O" JG5 SMILES CACTVS 3.385 "CC(=O)NCCCC[CH](NC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CC[CH](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O" JG5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)COCCOCCNC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1" JG5 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCCCC(C(=O)O)NC(=O)COCCOCCNC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1" # _pdbx_chem_comp_identifier.comp_id JG5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-6-acetamido-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic 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 JG5 "Create component" 2019-02-20 PDBE JG5 "Initial release" 2020-02-05 RCSB JG5 "Modify name" 2023-09-13 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JG5 _pdbx_chem_comp_synonyms.name "(2S)-6-acetamido-2-[[2-[2-[2-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[2-[2-[2-[4-[16-(1H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #