data_K4Z # _chem_comp.id K4Z _chem_comp.name "3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C58 H74 N22 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2019-04-24 _chem_comp.pdbx_modified_date 2019-06-07 _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 1239.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4Z _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 6RIO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 K4Z C03 C1 C 0 1 N N N 35.770 28.026 48.917 -22.358 -5.331 -3.475 C03 K4Z 1 K4Z C04 C2 C 0 1 N N N 35.274 26.567 48.843 -20.977 -4.720 -3.230 C04 K4Z 2 K4Z C05 C3 C 0 1 N N N 34.324 26.315 47.655 -20.849 -4.324 -1.758 C05 K4Z 3 K4Z N02 N1 N 0 1 N N N 34.978 26.391 46.342 -19.526 -3.739 -1.523 N02 K4Z 4 K4Z N01 N2 N 1 1 N N N 36.533 28.339 50.201 -22.481 -5.712 -4.889 N01 K4Z 5 K4Z C01 C4 C 0 1 N N N 35.583 28.486 51.389 -21.523 -6.783 -5.192 C01 K4Z 6 K4Z C02 C5 C 0 1 N N N 37.328 29.631 50.037 -23.846 -6.187 -5.151 C02 K4Z 7 K4Z C11 C6 C 0 1 N N N 35.746 29.058 41.295 -16.036 -1.306 2.892 C11 K4Z 8 K4Z N03 N3 N 0 1 N N N 35.898 27.815 41.868 -16.376 -1.731 1.659 N03 K4Z 9 K4Z O11 O1 O 0 1 N N N 35.741 30.065 41.986 -16.858 -1.323 3.789 O11 K4Z 10 K4Z C14 C7 C 0 1 Y N N 34.960 28.558 37.707 -12.549 -0.180 2.896 C14 K4Z 11 K4Z N11 N4 N 0 1 Y N N 35.489 30.236 39.075 -14.166 -0.453 4.376 N11 K4Z 12 K4Z O21 O2 O 0 1 N N N 34.306 29.507 35.104 -11.987 -0.535 0.313 O21 K4Z 13 K4Z C13 C8 C 0 1 Y N N 35.324 28.010 38.962 -13.678 -0.658 2.216 C13 K4Z 14 K4Z N12 N5 N 0 1 N N N 34.534 27.814 36.606 -11.304 0.131 2.320 N12 K4Z 15 K4Z O31 O3 O 0 1 N N N 33.090 24.495 30.576 -6.821 1.684 2.500 O31 K4Z 16 K4Z C15 C9 C 0 1 Y N N 35.068 29.925 37.790 -12.875 -0.064 4.210 C15 K4Z 17 K4Z N21 N6 N 0 1 Y N N 33.335 27.738 33.063 -9.567 0.386 -0.969 N21 K4Z 18 K4Z O41 O4 O 0 1 N N N 30.734 17.998 29.652 -2.545 3.887 -1.136 O41 K4Z 19 K4Z CM1 C10 C 0 1 N N N 35.867 31.598 39.482 -14.895 -0.475 5.647 CM1 K4Z 20 K4Z N22 N7 N 0 1 N N N 32.704 24.225 32.796 -6.499 1.704 0.301 N22 K4Z 21 K4Z O91 O5 O 0 1 N N N 27.163 13.014 33.069 3.108 6.848 -3.196 O91 K4Z 22 K4Z C12 C11 C 0 1 Y N N 35.560 29.056 39.821 -14.676 -0.823 3.153 C12 K4Z 23 K4Z N31 N8 N 0 1 Y N N 32.213 21.874 29.914 -4.245 2.881 3.027 N31 K4Z 24 K4Z O51 O6 O 0 1 N N N 24.843 14.517 31.507 9.605 7.767 -0.053 O51 K4Z 25 K4Z C21 C12 C 0 1 N N N 34.184 28.318 35.361 -11.114 -0.031 0.996 C21 K4Z 26 K4Z O61 O7 O 0 1 N N N 27.865 20.415 29.009 9.625 1.741 -0.333 O61 K4Z 27 K4Z C24 C13 C 0 1 Y N N 32.990 25.541 33.173 -7.783 1.181 0.064 C24 K4Z 28 K4Z N32 N9 N 0 1 N N N 30.637 19.153 31.624 -1.721 4.242 0.897 N32 K4Z 29 K4Z O71 O8 O 0 1 N N N 29.370 26.868 31.205 14.692 -1.467 0.345 O71 K4Z 30 K4Z C25 C14 C 0 1 Y N N 32.913 26.633 32.346 -8.307 0.860 -1.148 C25 K4Z 31 K4Z N41 N10 N 0 1 Y N N 29.559 15.659 30.787 -0.268 5.094 -2.422 N41 K4Z 32 K4Z O81 O9 O 0 1 N N N 31.238 30.610 36.825 14.759 -7.472 -0.209 O81 K4Z 33 K4Z CM2 C15 C 0 1 N N N 33.401 29.081 32.465 -10.466 -0.073 -2.031 CM2 K4Z 34 K4Z N42 N11 N 0 1 Y N N 29.173 16.775 32.704 0.568 5.458 -0.445 N42 K4Z 35 K4Z C22 C16 C 0 1 Y N N 33.673 27.336 34.362 -9.857 0.401 0.377 C22 K4Z 36 K4Z N43 N12 N 0 1 N N N 27.950 15.022 33.849 2.663 6.550 -1.043 N43 K4Z 37 K4Z C23 C17 C 0 1 Y N N 33.429 25.981 34.449 -8.752 0.895 1.037 C23 K4Z 38 K4Z C31 C18 C 0 1 N N N 32.688 23.776 31.481 -6.105 1.978 1.561 C31 K4Z 39 K4Z N91 N13 N 0 1 N N N 24.847 15.741 33.413 8.124 6.232 -0.675 N91 K4Z 40 K4Z C34 C19 C 0 1 Y N N 31.241 20.342 31.202 -2.843 3.648 1.501 C34 K4Z 41 K4Z N51 N14 N 0 1 Y N N 26.231 16.713 30.127 11.712 5.812 0.243 N51 K4Z 42 K4Z C35 C20 C 0 1 Y N N 31.592 20.642 29.910 -3.050 3.499 2.836 C35 K4Z 43 K4Z N52 N15 N 0 1 N N N 27.360 19.961 31.178 11.750 2.243 0.082 N52 K4Z 44 K4Z CM3 C21 C 0 1 N N N 32.851 22.426 28.708 -4.834 2.544 4.325 CM3 K4Z 45 K4Z N61 N16 N 0 1 Y N N 28.479 23.146 29.605 10.211 -1.069 -0.664 N61 K4Z 46 K4Z C32 C22 C 0 1 Y N N 32.184 22.397 31.214 -4.814 2.631 1.799 C32 K4Z 47 K4Z N62 N17 N 0 1 N N N 29.269 25.031 32.558 13.170 -3.006 -0.161 N62 K4Z 48 K4Z C41 C23 C 0 1 N N N 30.395 18.025 30.830 -1.644 4.326 -0.446 C41 K4Z 49 K4Z N71 N18 N 0 1 Y N N 29.899 28.653 33.345 16.706 -3.454 0.932 N71 K4Z 50 K4Z C42 C24 C 0 1 Y N N 29.709 16.856 31.488 -0.468 4.948 -1.079 C42 K4Z 51 K4Z C43 C25 C 0 1 Y N N 28.616 15.522 32.762 1.438 5.933 -1.337 C43 K4Z 52 K4Z N72 N19 N 0 1 N N N 30.974 28.331 36.737 16.790 -7.006 0.561 N72 K4Z 53 K4Z C44 C26 C 0 1 Y N N 28.822 14.834 31.598 0.933 5.715 -2.583 C44 K4Z 54 K4Z CM4 C27 C 0 1 N N N 30.124 15.243 29.496 -1.173 4.660 -3.490 CM4 K4Z 55 K4Z C91 C28 C 0 1 N N N 27.248 13.843 33.963 3.454 6.988 -2.042 C91 K4Z 56 K4Z C08 C29 C 0 1 N N N 36.078 27.605 43.317 -17.698 -2.316 1.424 C08 K4Z 57 K4Z C51 C30 C 0 1 N N N 25.112 15.561 32.076 9.355 6.595 -0.265 C51 K4Z 58 K4Z C54 C31 C 0 1 Y N N 26.831 18.679 31.000 11.470 3.622 0.083 C54 K4Z 59 K4Z C53 C32 C 0 1 Y N N 26.122 17.953 31.986 10.225 4.212 -0.177 C53 K4Z 60 K4Z C55 C33 C 0 1 Y N N 26.894 17.907 29.865 12.357 4.620 0.335 C55 K4Z 61 K4Z CM5 C34 C 0 1 N N N 26.054 15.648 29.130 12.321 7.130 0.441 CM5 K4Z 62 K4Z C52 C35 C 0 1 Y N N 25.779 16.732 31.449 10.394 5.577 -0.073 C52 K4Z 63 K4Z C61 C36 C 0 1 N N N 27.848 20.786 30.174 10.771 1.357 -0.186 C61 K4Z 64 K4Z C63 C37 C 0 1 Y N N 28.609 22.712 31.798 12.312 -0.656 -0.062 C63 K4Z 65 K4Z C64 C38 C 0 1 Y N N 28.956 24.076 31.577 12.164 -2.032 -0.288 C64 K4Z 66 K4Z C65 C39 C 0 1 Y N N 28.909 24.305 30.224 10.874 -2.255 -0.654 C65 K4Z 67 K4Z CM6 C40 C 0 1 N N N 28.150 23.100 28.172 8.797 -0.884 -1.000 CM6 K4Z 68 K4Z C62 C41 C 0 1 Y N N 28.303 22.151 30.573 11.086 -0.071 -0.300 C62 K4Z 69 K4Z C71 C42 C 0 1 N N N 29.469 26.392 32.327 14.414 -2.645 0.212 C71 K4Z 70 K4Z C74 C43 C 0 1 Y N N 30.524 28.188 35.424 16.500 -5.631 0.614 C74 K4Z 71 K4Z C75 C44 C 0 1 Y N N 30.356 29.208 34.526 17.346 -4.649 1.023 C75 K4Z 72 K4Z CM7 C45 C 0 1 N N N 29.489 29.490 32.205 17.279 -2.150 1.275 CM7 K4Z 73 K4Z C72 C46 C 0 1 Y N N 29.826 27.259 33.488 15.433 -3.671 0.457 C72 K4Z 74 K4Z C81 C47 C 0 1 N N N 31.332 29.518 37.381 15.854 -7.876 0.133 C81 K4Z 75 K4Z C92 C48 C 0 1 N N R 26.536 13.613 35.324 4.770 7.652 -1.726 C92 K4Z 76 K4Z C93 C49 C 0 1 N N N 25.297 14.522 35.543 5.819 6.582 -1.415 C93 K4Z 77 K4Z C94 C50 C 0 1 N N N 24.358 14.697 34.326 7.119 7.256 -0.973 C94 K4Z 78 K4Z C33 C51 C 0 1 Y N N 31.604 21.445 32.027 -3.951 3.104 0.834 C33 K4Z 79 K4Z C73 C52 C 0 1 Y N N 30.183 26.962 34.786 15.287 -5.027 0.253 C73 K4Z 80 K4Z C07 C53 C 0 1 N N N 34.793 27.095 43.989 -17.826 -2.712 -0.048 C07 K4Z 81 K4Z C06 C54 C 0 1 N N N 34.752 27.435 45.475 -19.187 -3.314 -0.290 C06 K4Z 82 K4Z O01 O10 O 0 1 N N N 34.457 28.548 45.879 -19.976 -3.416 0.626 O01 K4Z 83 K4Z N1 N20 N 1 1 N N N 26.247 12.122 35.588 5.208 8.446 -2.882 N1 K4Z 84 K4Z C83 C55 C 0 1 Y N N 32.463 29.955 40.821 15.971 -11.479 -0.232 C83 K4Z 85 K4Z N81 N21 N 0 1 Y N N 32.168 30.451 39.571 15.302 -10.300 -0.335 N81 K4Z 86 K4Z C88 C56 C 0 1 N N N 32.284 31.868 39.192 13.925 -10.118 -0.801 C88 K4Z 87 K4Z C82 C57 C 0 1 Y N N 31.807 29.348 38.798 16.157 -9.317 0.078 C82 K4Z 88 K4Z N82 N22 N 0 1 Y N N 31.913 28.217 39.484 17.299 -9.878 0.417 N82 K4Z 89 K4Z C84 C58 C 0 1 Y N N 32.312 28.598 40.746 17.209 -11.195 0.243 C84 K4Z 90 K4Z H032 H1 H 0 0 N N N 36.435 28.213 48.061 -22.481 -6.215 -2.849 H032 K4Z 91 K4Z H031 H2 H 0 0 N N N 34.899 28.695 48.857 -23.128 -4.600 -3.227 H031 K4Z 92 K4Z H041 H3 H 0 0 N N N 34.740 26.330 49.775 -20.207 -5.451 -3.477 H041 K4Z 93 K4Z H042 H4 H 0 0 N N N 36.146 25.905 48.741 -20.854 -3.837 -3.856 H042 K4Z 94 K4Z H051 H5 H 0 0 N N N 33.523 27.068 47.687 -21.619 -3.593 -1.510 H051 K4Z 95 K4Z H052 H6 H 0 0 N N N 33.888 25.311 47.767 -20.972 -5.207 -1.131 H052 K4Z 96 K4Z HN02 H7 H 0 0 N N N 35.606 25.662 46.070 -18.895 -3.658 -2.255 HN02 K4Z 97 K4Z H006 H9 H 0 0 N N N 36.162 28.711 52.297 -21.734 -7.648 -4.563 H006 K4Z 98 K4Z H004 H10 H 0 0 N N N 34.876 29.305 51.193 -21.614 -7.066 -6.241 H004 K4Z 99 K4Z H005 H11 H 0 0 N N N 35.027 27.548 51.532 -20.510 -6.431 -4.998 H005 K4Z 100 K4Z H002 H12 H 0 0 N N N 37.874 29.847 50.967 -24.557 -5.392 -4.925 H002 K4Z 101 K4Z H003 H13 H 0 0 N N N 38.044 29.518 49.210 -23.938 -6.470 -6.200 H003 K4Z 102 K4Z H001 H14 H 0 0 N N N 36.639 30.460 49.815 -24.057 -7.052 -4.522 H001 K4Z 103 K4Z HN03 H15 H 0 0 N N N 35.886 27.013 41.271 -15.745 -1.650 0.927 HN03 K4Z 104 K4Z H13 H16 H 0 1 N N N 35.402 26.960 39.200 -13.752 -0.859 1.157 H13 K4Z 105 K4Z HN1 H17 H 0 1 N N N 34.475 26.823 36.725 -10.581 0.462 2.877 HN1 K4Z 106 K4Z H15 H18 H 0 1 N N N 34.862 30.630 36.998 -12.216 0.280 4.994 H15 K4Z 107 K4Z H113 H19 H 0 0 N N N 36.164 31.596 40.541 -14.697 -1.414 6.163 H113 K4Z 108 K4Z H112 H20 H 0 0 N N N 36.710 31.944 38.866 -14.567 0.358 6.268 H112 K4Z 109 K4Z H111 H21 H 0 0 N N N 35.010 32.273 39.343 -15.964 -0.385 5.454 H111 K4Z 110 K4Z HN2 H22 H 0 1 N N N 32.498 23.565 33.519 -5.898 1.868 -0.442 HN2 K4Z 111 K4Z HN3 H23 H 0 1 N N N 30.352 19.104 32.581 -1.003 4.592 1.447 HN3 K4Z 112 K4Z H25 H24 H 0 1 N N N 32.582 26.630 31.318 -7.804 0.966 -2.098 H25 K4Z 113 K4Z H223 H25 H 0 0 N N N 33.762 29.800 33.215 -11.006 0.780 -2.443 H223 K4Z 114 K4Z H222 H26 H 0 0 N N N 34.091 29.067 31.609 -9.884 -0.551 -2.819 H222 K4Z 115 K4Z H221 H27 H 0 0 N N N 32.399 29.380 32.123 -11.178 -0.789 -1.620 H221 K4Z 116 K4Z HN4 H28 H 0 1 N N N 27.977 15.590 34.671 2.940 6.663 -0.120 HN4 K4Z 117 K4Z H23 H29 H 0 1 N N N 33.550 25.366 35.329 -8.652 1.036 2.103 H23 K4Z 118 K4Z HN9 H30 H 0 1 N N N 24.999 16.653 33.794 7.902 5.293 -0.774 HN9 K4Z 119 K4Z H35 H31 H 0 1 N N N 31.414 20.023 29.043 -2.375 3.818 3.616 H35 K4Z 120 K4Z HN5 H32 H 0 1 N N N 27.389 20.315 32.113 12.648 1.931 0.275 HN5 K4Z 121 K4Z H331 H33 H 0 0 N N N 33.280 23.412 28.938 -4.450 1.579 4.659 H331 K4Z 122 K4Z H333 H34 H 0 0 N N N 33.650 21.748 28.373 -4.571 3.311 5.054 H333 K4Z 123 K4Z H332 H35 H 0 0 N N N 32.100 22.530 27.911 -5.918 2.490 4.230 H332 K4Z 124 K4Z HN6 H36 H 0 1 N N N 29.356 24.708 33.501 12.969 -3.938 -0.341 HN6 K4Z 125 K4Z HN7 H37 H 0 1 N N N 31.048 27.492 37.276 17.663 -7.329 0.834 HN7 K4Z 126 K4Z H44 H38 H 0 1 N N N 28.474 13.839 31.364 1.397 5.983 -3.520 H44 K4Z 127 K4Z H442 H39 H 0 0 N N N 29.785 14.224 29.258 -1.870 5.464 -3.725 H442 K4Z 128 K4Z H441 H40 H 0 0 N N N 29.788 15.934 28.709 -0.593 4.410 -4.378 H441 K4Z 129 K4Z H443 H41 H 0 0 N N N 31.222 15.260 29.554 -1.729 3.783 -3.159 H443 K4Z 130 K4Z H082 H42 H 0 0 N N N 36.877 26.865 43.472 -17.821 -3.199 2.050 H082 K4Z 131 K4Z H081 H43 H 0 0 N N N 36.367 28.560 43.781 -18.468 -1.585 1.672 H081 K4Z 132 K4Z H53 H44 H 0 1 N N N 25.891 18.296 32.984 9.307 3.696 -0.414 H53 K4Z 133 K4Z H55 H45 H 0 1 N N N 27.373 18.179 28.936 13.403 4.487 0.570 H55 K4Z 134 K4Z H551 H46 H 0 0 N N N 25.500 14.812 29.581 12.316 7.377 1.503 H551 K4Z 135 K4Z H552 H47 H 0 0 N N N 25.491 16.040 28.271 13.348 7.114 0.077 H552 K4Z 136 K4Z H553 H48 H 0 0 N N N 27.039 15.295 28.792 11.752 7.879 -0.109 H553 K4Z 137 K4Z H63 H49 H 0 1 N N N 28.589 22.207 32.752 13.216 -0.149 0.242 H63 K4Z 138 K4Z H65 H50 H 0 1 N N N 29.164 25.230 29.729 10.446 -3.217 -0.896 H65 K4Z 139 K4Z H662 H51 H 0 0 N N N 27.833 22.082 27.901 8.204 -0.880 -0.086 H662 K4Z 140 K4Z H663 H52 H 0 0 N N N 27.334 23.807 27.960 8.668 0.065 -1.521 H663 K4Z 141 K4Z H661 H53 H 0 0 N N N 29.037 23.377 27.583 8.467 -1.699 -1.644 H661 K4Z 142 K4Z H75 H54 H 0 1 N N N 30.546 30.256 34.707 18.361 -4.795 1.365 H75 K4Z 143 K4Z H773 H55 H 0 0 N N N 29.690 30.547 32.434 17.001 -1.889 2.296 H773 K4Z 144 K4Z H772 H56 H 0 0 N N N 30.057 29.195 31.310 18.365 -2.198 1.195 H772 K4Z 145 K4Z H771 H57 H 0 0 N N N 28.414 29.353 32.018 16.897 -1.394 0.589 H771 K4Z 146 K4Z H922 H58 H 0 0 N N N 27.263 13.915 36.092 4.649 8.304 -0.861 H922 K4Z 147 K4Z H931 H59 H 0 0 N N N 25.659 15.519 35.834 5.454 5.937 -0.615 H931 K4Z 148 K4Z H932 H60 H 0 0 N N N 24.706 14.092 36.365 6.004 5.984 -2.307 H932 K4Z 149 K4Z H943 H61 H 0 0 N N N 23.356 14.977 34.685 6.934 7.853 -0.080 H943 K4Z 150 K4Z H942 H62 H 0 0 N N N 24.299 13.744 33.780 7.484 7.901 -1.773 H942 K4Z 151 K4Z H33 H63 H 0 1 N N N 31.453 21.522 33.094 -4.099 3.063 -0.235 H33 K4Z 152 K4Z H73 H64 H 0 1 N N N 30.201 25.980 35.236 14.405 -5.530 -0.115 H73 K4Z 153 K4Z H071 H65 H 0 0 N N N 33.926 27.558 43.495 -17.704 -1.829 -0.674 H071 K4Z 154 K4Z H072 H66 H 0 0 N N N 34.741 26.002 43.873 -17.057 -3.443 -0.296 H072 K4Z 155 K4Z H1 H68 H 0 1 N N N 25.656 11.764 34.865 6.089 8.890 -2.670 H1 K4Z 156 K4Z H3 H69 H 0 1 N N N 25.790 12.022 36.472 5.320 7.841 -3.682 H3 K4Z 157 K4Z H84 H70 H 0 1 N N N 32.756 30.526 41.690 15.588 -12.458 -0.478 H84 K4Z 158 K4Z H881 H71 H 0 0 N N N 32.594 32.458 40.067 13.243 -10.182 0.047 H881 K4Z 159 K4Z H883 H72 H 0 0 N N N 33.034 31.974 38.394 13.828 -9.140 -1.272 H883 K4Z 160 K4Z H882 H73 H 0 0 N N N 31.311 32.232 38.831 13.680 -10.896 -1.524 H882 K4Z 161 K4Z H83 H74 H 0 1 N N N 32.483 27.916 41.566 17.991 -11.913 0.439 H83 K4Z 162 K4Z H2 H75 H 0 1 N N N 27.107 11.613 35.598 4.517 9.151 -3.087 H2 K4Z 163 K4Z HN01 H76 H 0 0 N N N 37.169 27.591 50.388 -22.286 -4.911 -5.471 H4 K4Z 164 # # 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 K4Z CM6 N61 SING N N 1 K4Z CM3 N31 SING N N 2 K4Z O61 C61 DOUB N N 3 K4Z CM5 N51 SING N N 4 K4Z CM4 N41 SING N N 5 K4Z N61 C65 SING Y N 6 K4Z N61 C62 SING Y N 7 K4Z O41 C41 DOUB N N 8 K4Z C55 N51 SING Y N 9 K4Z C55 C54 DOUB Y N 10 K4Z C35 N31 SING Y N 11 K4Z C35 C34 DOUB Y N 12 K4Z N31 C32 SING Y N 13 K4Z N51 C52 SING Y N 14 K4Z C61 C62 SING N N 15 K4Z C61 N52 SING N N 16 K4Z C65 C64 DOUB Y N 17 K4Z C62 C63 DOUB Y N 18 K4Z O31 C31 DOUB N N 19 K4Z N41 C42 SING Y N 20 K4Z N41 C44 SING Y N 21 K4Z C41 C42 SING N N 22 K4Z C41 N32 SING N N 23 K4Z C54 N52 SING N N 24 K4Z C54 C53 SING Y N 25 K4Z C34 N32 SING N N 26 K4Z C34 C33 SING Y N 27 K4Z O71 C71 DOUB N N 28 K4Z C32 C31 SING N N 29 K4Z C32 C33 DOUB Y N 30 K4Z C52 C53 DOUB Y N 31 K4Z C52 C51 SING N N 32 K4Z C31 N22 SING N N 33 K4Z C42 N42 DOUB Y N 34 K4Z O51 C51 DOUB N N 35 K4Z C64 C63 SING Y N 36 K4Z C64 N62 SING N N 37 K4Z C44 C43 DOUB Y N 38 K4Z C51 N91 SING N N 39 K4Z CM7 N71 SING N N 40 K4Z C71 N62 SING N N 41 K4Z C71 C72 SING N N 42 K4Z C25 N21 SING Y N 43 K4Z C25 C24 DOUB Y N 44 K4Z CM2 N21 SING N N 45 K4Z N42 C43 SING Y N 46 K4Z C43 N43 SING N N 47 K4Z N22 C24 SING N N 48 K4Z N21 C22 SING Y N 49 K4Z O91 C91 DOUB N N 50 K4Z C24 C23 SING Y N 51 K4Z N71 C72 SING Y N 52 K4Z N71 C75 SING Y N 53 K4Z N91 C94 SING N N 54 K4Z C72 C73 DOUB Y N 55 K4Z N43 C91 SING N N 56 K4Z C91 C92 SING N N 57 K4Z C94 C93 SING N N 58 K4Z C22 C23 DOUB Y N 59 K4Z C22 C21 SING N N 60 K4Z C75 C74 DOUB Y N 61 K4Z C73 C74 SING Y N 62 K4Z O21 C21 DOUB N N 63 K4Z C92 C93 SING N N 64 K4Z C92 N1 SING N N 65 K4Z C21 N12 SING N N 66 K4Z C74 N72 SING N N 67 K4Z N12 C14 SING N N 68 K4Z N72 C81 SING N N 69 K4Z O81 C81 DOUB N N 70 K4Z C81 C82 SING N N 71 K4Z C14 C15 DOUB Y N 72 K4Z C14 C13 SING Y N 73 K4Z C15 N11 SING Y N 74 K4Z C82 N82 DOUB Y N 75 K4Z C82 N81 SING Y N 76 K4Z C13 C12 DOUB Y N 77 K4Z N11 CM1 SING N N 78 K4Z N11 C12 SING Y N 79 K4Z C88 N81 SING N N 80 K4Z N82 C84 SING Y N 81 K4Z N81 C83 SING Y N 82 K4Z C12 C11 SING N N 83 K4Z C84 C83 DOUB Y N 84 K4Z C11 N03 SING N N 85 K4Z C11 O11 DOUB N N 86 K4Z N03 C08 SING N N 87 K4Z C08 C07 SING N N 88 K4Z C07 C06 SING N N 89 K4Z C06 O01 DOUB N N 90 K4Z C06 N02 SING N N 91 K4Z N02 C05 SING N N 92 K4Z C05 C04 SING N N 93 K4Z C04 C03 SING N N 94 K4Z C03 N01 SING N N 95 K4Z C02 N01 SING N N 96 K4Z N01 C01 SING N N 97 K4Z C03 H032 SING N N 98 K4Z C03 H031 SING N N 99 K4Z C04 H041 SING N N 100 K4Z C04 H042 SING N N 101 K4Z C05 H051 SING N N 102 K4Z C05 H052 SING N N 103 K4Z N02 HN02 SING N N 104 K4Z C01 H006 SING N N 105 K4Z C01 H004 SING N N 106 K4Z C01 H005 SING N N 107 K4Z C02 H002 SING N N 108 K4Z C02 H003 SING N N 109 K4Z C02 H001 SING N N 110 K4Z N03 HN03 SING N N 111 K4Z C13 H13 SING N N 112 K4Z N12 HN1 SING N N 113 K4Z C15 H15 SING N N 114 K4Z CM1 H113 SING N N 115 K4Z CM1 H112 SING N N 116 K4Z CM1 H111 SING N N 117 K4Z N22 HN2 SING N N 118 K4Z N32 HN3 SING N N 119 K4Z C25 H25 SING N N 120 K4Z CM2 H223 SING N N 121 K4Z CM2 H222 SING N N 122 K4Z CM2 H221 SING N N 123 K4Z N43 HN4 SING N N 124 K4Z C23 H23 SING N N 125 K4Z N91 HN9 SING N N 126 K4Z C35 H35 SING N N 127 K4Z N52 HN5 SING N N 128 K4Z CM3 H331 SING N N 129 K4Z CM3 H333 SING N N 130 K4Z CM3 H332 SING N N 131 K4Z N62 HN6 SING N N 132 K4Z N72 HN7 SING N N 133 K4Z C44 H44 SING N N 134 K4Z CM4 H442 SING N N 135 K4Z CM4 H441 SING N N 136 K4Z CM4 H443 SING N N 137 K4Z C08 H082 SING N N 138 K4Z C08 H081 SING N N 139 K4Z C53 H53 SING N N 140 K4Z C55 H55 SING N N 141 K4Z CM5 H551 SING N N 142 K4Z CM5 H552 SING N N 143 K4Z CM5 H553 SING N N 144 K4Z C63 H63 SING N N 145 K4Z C65 H65 SING N N 146 K4Z CM6 H662 SING N N 147 K4Z CM6 H663 SING N N 148 K4Z CM6 H661 SING N N 149 K4Z C75 H75 SING N N 150 K4Z CM7 H773 SING N N 151 K4Z CM7 H772 SING N N 152 K4Z CM7 H771 SING N N 153 K4Z C92 H922 SING N N 154 K4Z C93 H931 SING N N 155 K4Z C93 H932 SING N N 156 K4Z C94 H943 SING N N 157 K4Z C94 H942 SING N N 158 K4Z C33 H33 SING N N 159 K4Z C73 H73 SING N N 160 K4Z C07 H071 SING N N 161 K4Z C07 H072 SING N N 162 K4Z N1 H3 SING N N 163 K4Z N1 H1 SING N N 164 K4Z C83 H84 SING N N 165 K4Z C88 H881 SING N N 166 K4Z C88 H883 SING N N 167 K4Z C88 H882 SING N N 168 K4Z C84 H83 SING N N 169 K4Z N1 H2 SING N N 170 K4Z N01 HN01 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 K4Z InChI InChI 1.03 "InChI=1S/C58H72N22O10/c1-72(2)18-11-14-60-47(81)13-16-63-52(84)41-21-34(27-75(41)5)65-54(86)43-23-36(29-77(43)7)67-56(88)45-25-38(31-79(45)9)69-58(90)49-70-46(32-80(49)10)71-50(82)39(59)12-15-62-51(83)40-20-33(26-74(40)4)64-53(85)42-22-35(28-76(42)6)66-55(87)44-24-37(30-78(44)8)68-57(89)48-61-17-19-73(48)3/h17,19-32,39H,11-16,18,59H2,1-10H3,(H,60,81)(H,62,83)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,71,82)/p+2/t39-/m1/s1" K4Z InChIKey InChI 1.03 ZZDDBKPURCHKIT-LDLOPFEMSA-P K4Z SMILES_CANONICAL CACTVS 3.385 "Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[C@@H]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C" K4Z SMILES CACTVS 3.385 "Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[CH]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C" K4Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCC[C@H](C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)[NH3+]" K4Z SMILES "OpenEye OEToolkits" 2.0.7 "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)[NH3+]" # _pdbx_chem_comp_identifier.comp_id K4Z _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 "3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K4Z "Create component" 2019-04-24 EBI K4Z "Other modification" 2019-05-02 EBI K4Z "Initial release" 2019-06-12 RCSB ##