data_FGW # _chem_comp.id FGW _chem_comp.name ;dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C60 H76 N21 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-07-03 _chem_comp.pdbx_modified_date 2018-11-23 _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 1251.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGW _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 6GZ7 _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 FGW C03 C1 C 0 1 N N N 16.003 23.151 32.100 -21.532 9.337 0.255 C03 FGW 1 FGW C04 C2 C 0 1 N N N 16.142 22.060 31.017 -20.361 8.368 0.082 C04 FGW 2 FGW C05 C3 C 0 1 N N N 17.240 21.030 31.340 -20.828 6.943 0.385 C05 FGW 3 FGW N02 N1 N 0 1 N N N 18.598 21.546 31.112 -19.706 6.016 0.219 N02 FGW 4 FGW N01 N2 N 1 1 N N N 15.157 24.358 31.702 -21.084 10.705 -0.035 N01 FGW 5 FGW C01 C4 C 0 1 N N N 15.072 25.318 32.886 -20.703 10.806 -1.450 C01 FGW 6 FGW C02 C5 C 0 1 N N N 13.743 23.945 31.298 -22.175 11.648 0.246 C02 FGW 7 FGW C11 C6 C 0 1 N N N 23.267 20.646 33.944 -18.252 0.073 0.616 C11 FGW 8 FGW N03 N3 N 0 1 N N N 22.784 20.491 32.666 -18.074 1.391 0.401 N03 FGW 9 FGW O11 O1 O 0 1 N N N 22.528 20.949 34.868 -19.364 -0.360 0.858 O11 FGW 10 FGW C14 C7 C 0 1 Y N N 26.936 20.236 33.653 -15.050 -1.679 0.282 C14 FGW 11 FGW N11 N4 N 0 1 Y N N 25.423 20.494 35.271 -17.124 -2.185 0.849 N11 FGW 12 FGW O21 O2 O 0 1 N N N 29.587 19.759 34.626 -13.549 0.348 -0.585 O21 FGW 13 FGW C13 C8 C 0 1 Y N N 25.654 20.227 33.066 -15.817 -0.507 0.202 C13 FGW 14 FGW N12 N5 N 0 1 N N N 28.120 20.123 32.927 -13.675 -1.790 0.007 N12 FGW 15 FGW O31 O3 O 0 1 N N N 34.071 18.862 29.250 -9.600 -4.204 -0.310 O31 FGW 16 FGW C15 C9 C 0 1 Y N N 26.788 20.379 35.011 -15.873 -2.685 0.679 C15 FGW 17 FGW N21 N6 N 0 1 Y N N 31.769 19.436 32.721 -10.673 0.248 -0.848 N21 FGW 18 FGW O41 O4 O 0 1 N N N 34.621 20.790 22.448 -3.650 -3.232 -0.438 O41 FGW 19 FGW CM1 C10 C 0 1 N N N 24.855 20.656 36.617 -18.299 -2.952 1.273 CM1 FGW 20 FGW N22 N7 N 0 1 N N N 32.152 20.097 29.214 -8.315 -2.432 -0.694 N22 FGW 21 FGW O91 O5 O 0 1 N N N 32.528 26.691 18.979 2.956 -4.354 -0.192 O91 FGW 22 FGW C12 C11 C 0 1 Y N N 24.731 20.435 34.058 -17.106 -0.841 0.558 C12 FGW 23 FGW N31 N8 N 0 1 Y N N 34.539 19.330 26.439 -7.332 -5.989 -0.164 N31 FGW 24 FGW O51 O6 O 0 1 N N N 35.578 27.338 20.115 8.849 -7.813 0.234 O51 FGW 25 FGW C21 C12 C 0 1 N N N 29.394 19.925 33.429 -12.975 -0.706 -0.380 C21 FGW 26 FGW O61 O7 O 0 1 N N N 37.084 22.663 25.302 10.208 -1.964 -0.344 O61 FGW 27 FGW C24 C13 C 0 1 Y N N 31.766 19.938 30.548 -9.428 -1.571 -0.697 C24 FGW 28 FGW N32 N9 N 0 1 N N N 33.311 21.721 24.077 -3.804 -5.433 -0.174 N32 FGW 29 FGW O71 O8 O 0 1 N N N 35.079 22.213 32.030 15.842 0.084 0.356 O71 FGW 30 FGW C25 C14 C 0 1 Y N N 32.552 19.478 31.575 -9.405 -0.234 -0.935 C25 FGW 31 FGW N41 N10 N 0 1 Y N N 33.875 22.905 20.584 -0.771 -3.285 -0.384 N41 FGW 32 FGW O81 O9 O 0 1 N N N 29.367 23.764 35.907 17.152 5.964 0.072 O81 FGW 33 FGW CM2 C15 C 0 1 N N N 32.266 18.938 34.011 -11.072 1.644 -1.040 CM2 FGW 34 FGW N42 N11 N 0 1 Y N N 32.722 23.898 22.241 -0.886 -5.444 -0.124 N42 FGW 35 FGW C22 C16 C 0 1 Y N N 30.477 19.870 32.405 -11.522 -0.795 -0.555 C22 FGW 36 FGW N43 N12 N 0 1 N N N 32.172 25.941 21.105 1.484 -6.005 -0.016 N43 FGW 37 FGW C23 C17 C 0 1 Y N N 30.474 20.203 31.068 -10.759 -1.940 -0.455 C23 FGW 38 FGW C31 C18 C 0 1 N N N 33.303 19.584 28.628 -8.480 -3.746 -0.441 C31 FGW 39 FGW N91 N13 N 0 1 N N N 34.393 28.210 21.835 7.656 -5.945 0.079 N91 FGW 40 FGW C34 C19 C 0 1 Y N N 33.603 20.878 25.147 -5.208 -5.380 -0.203 C34 FGW 41 FGW N51 N14 N 0 1 Y N N 36.367 25.074 21.884 11.344 -6.368 0.418 N51 FGW 42 FGW C35 C20 C 0 1 Y N N 34.597 19.936 25.192 -6.053 -6.440 -0.089 C35 FGW 43 FGW N52 N15 N 0 1 N N N 35.390 24.186 25.224 12.174 -2.909 0.081 N52 FGW 44 FGW CM3 C21 C 0 1 N N N 35.401 18.195 26.804 -8.536 -6.819 -0.083 CM3 FGW 45 FGW N61 N16 N 0 1 Y N N 36.460 22.024 28.066 11.310 0.704 -0.227 N61 FGW 46 FGW C32 C22 C 0 1 Y N N 33.531 19.940 27.197 -7.310 -4.622 -0.323 C32 FGW 47 FGW N62 N17 N 0 1 N N N 33.763 22.844 30.276 14.649 1.939 0.080 N62 FGW 48 FGW C41 C23 C 0 1 N N N 33.865 21.691 22.799 -3.084 -4.300 -0.299 C41 FGW 49 FGW N71 N18 N 0 1 Y N N 32.965 22.726 33.924 18.348 1.518 0.250 N71 FGW 50 FGW C42 C24 C 0 1 Y N N 33.455 22.838 21.911 -1.613 -4.355 -0.268 C42 FGW 51 FGW C43 C25 C 0 1 Y N N 32.721 24.691 21.127 0.407 -5.115 -0.142 C43 FGW 52 FGW N72 N19 N 0 1 N N N 29.461 23.386 33.657 19.151 4.997 0.142 N72 FGW 53 FGW C44 C26 C 0 1 Y N N 33.414 24.110 20.100 0.501 -3.766 -0.304 C44 FGW 54 FGW CM4 C27 C 0 1 N N N 34.642 21.929 19.797 -1.162 -1.885 -0.566 CM4 FGW 55 FGW C91 C28 C 0 1 N N N 32.171 26.903 20.127 2.749 -5.541 -0.051 C91 FGW 56 FGW C08 C29 C 0 1 N N N 21.354 20.546 32.339 -19.196 2.319 0.566 C08 FGW 57 FGW C51 C30 C 0 1 N N N 35.200 27.250 21.273 8.831 -6.598 0.178 C51 FGW 58 FGW C54 C31 C 0 1 Y N N 35.613 24.708 23.950 11.590 -4.185 0.176 C54 FGW 59 FGW C53 C32 C 0 1 Y N N 35.038 25.906 23.478 10.223 -4.479 0.066 C53 FGW 60 FGW C55 C33 C 0 1 Y N N 36.421 24.199 22.965 12.249 -5.355 0.391 C55 FGW 61 FGW CM5 C34 C 0 1 N N N 37.124 24.856 20.642 11.654 -7.784 0.631 CM5 FGW 62 FGW C52 C35 C 0 1 Y N N 35.512 26.134 22.207 10.088 -5.843 0.219 C52 FGW 63 FGW C61 C36 C 0 1 N N N 36.123 23.189 25.849 11.400 -1.828 -0.135 C61 FGW 64 FGW C63 C37 C 0 1 Y N N 34.579 23.233 27.951 13.334 -0.191 0.004 C63 FGW 65 FGW C64 C38 C 0 1 Y N N 34.680 22.660 29.241 13.453 1.206 -0.025 C64 FGW 66 FGW C65 C39 C 0 1 Y N N 35.833 21.919 29.299 12.205 1.725 -0.171 C65 FGW 67 FGW CM6 C40 C 0 1 N N N 37.754 21.385 27.778 9.861 0.846 -0.381 CM6 FGW 68 FGW C62 C41 C 0 1 Y N N 35.694 22.853 27.237 11.992 -0.487 -0.120 C62 FGW 69 FGW C71 C42 C 0 1 N N N 33.987 22.586 31.622 15.824 1.294 0.222 C71 FGW 70 FGW C74 C43 C 0 1 Y N N 30.823 23.137 33.501 18.576 3.714 0.177 C74 FGW 71 FGW C75 C44 C 0 1 Y N N 31.718 22.888 34.508 19.249 2.534 0.230 C75 FGW 72 FGW CM7 C45 C 0 1 N N N 34.195 22.557 34.715 18.674 0.090 0.307 CM7 FGW 73 FGW C72 C46 C 0 1 Y N N 32.831 22.816 32.533 17.080 2.050 0.215 C72 FGW 74 FGW C81 C47 C 0 1 N N N 28.772 23.628 34.844 18.362 6.088 0.090 C81 FGW 75 FGW C92 C48 C 0 1 N N N 31.721 28.291 20.613 3.906 -6.497 0.084 C92 FGW 76 FGW C93 C49 C 0 1 N N N 32.743 29.411 20.286 5.221 -5.719 0.012 C93 FGW 77 FGW C94 C50 C 0 1 N N N 34.008 29.470 21.181 6.396 -6.690 0.149 C94 FGW 78 FGW C33 C51 C 0 1 Y N N 32.928 20.882 26.394 -5.990 -4.225 -0.352 C33 FGW 79 FGW C73 C52 C 0 1 Y N N 31.510 23.095 32.261 17.204 3.423 0.172 C73 FGW 80 FGW C07 C53 C 0 1 N N N 20.882 21.941 31.913 -18.729 3.744 0.264 C07 FGW 81 FGW C06 C54 C 0 1 N N N 19.379 22.062 32.118 -19.883 4.698 0.434 C06 FGW 82 FGW O01 O10 O 0 1 N N N 18.895 22.503 33.148 -20.972 4.279 0.765 O01 FGW 83 FGW C83 C55 C 0 1 Y N N 25.128 23.885 35.143 19.209 9.609 -0.018 C83 FGW 84 FGW N81 N20 N 0 1 Y N N 26.383 23.945 35.716 18.282 8.615 -0.000 N81 FGW 85 FGW C88 C56 C 0 1 N N N 26.567 24.245 37.157 16.827 8.780 -0.032 C88 FGW 86 FGW C82 C57 C 0 1 Y N N 27.278 23.705 34.662 18.965 7.432 0.054 C82 FGW 87 FGW N82 N21 N 0 1 Y N N 26.637 23.527 33.509 20.254 7.699 0.068 N82 FGW 88 FGW C84 C58 C 0 1 Y N N 25.302 23.628 33.812 20.428 9.018 0.019 C84 FGW 89 FGW C9 C59 C 0 1 N N N 27.243 23.138 37.999 16.379 9.596 1.181 C9 FGW 90 FGW C8 C60 C 0 1 N N N 27.164 25.641 37.437 16.425 9.510 -1.315 C8 FGW 91 FGW H032 H1 H 0 0 N N N 15.545 22.692 32.988 -22.334 9.064 -0.431 H032 FGW 92 FGW H031 H2 H 0 0 N N N 17.012 23.511 32.352 -21.899 9.284 1.281 H031 FGW 93 FGW H041 H3 H 0 0 N N N 16.386 22.545 30.060 -19.994 8.421 -0.943 H041 FGW 94 FGW H042 H4 H 0 0 N N N 15.181 21.532 30.926 -19.559 8.642 0.769 H042 FGW 95 FGW H052 H5 H 0 0 N N N 17.148 20.740 32.397 -21.194 6.891 1.410 H052 FGW 96 FGW H051 H6 H 0 0 N N N 17.090 20.146 30.703 -21.629 6.670 -0.302 H051 FGW 97 FGW HN02 H7 H 0 0 N N N 18.970 21.520 30.184 -18.835 6.351 -0.045 HN02 FGW 98 FGW H005 H9 H 0 0 N N N 16.086 25.622 33.186 -20.370 11.821 -1.666 H005 FGW 99 FGW H006 H10 H 0 0 N N N 14.493 26.207 32.596 -19.893 10.106 -1.659 H006 FGW 100 FGW H004 H11 H 0 0 N N N 14.575 24.816 33.730 -21.562 10.564 -2.076 H004 FGW 101 FGW H002 H12 H 0 0 N N N 13.165 24.838 31.019 -22.458 11.574 1.296 H002 FGW 102 FGW H003 H13 H 0 0 N N N 13.793 23.258 30.440 -21.842 12.663 0.031 H003 FGW 103 FGW H001 H14 H 0 0 N N N 13.253 23.441 32.144 -23.034 11.407 -0.380 H001 FGW 104 FGW HN03 H15 H 0 0 N N N 23.437 20.334 31.925 -17.203 1.727 0.136 HN03 FGW 105 FGW H13 H16 H 0 1 N N N 25.437 20.082 32.018 -15.463 0.472 -0.085 H13 FGW 106 FGW HN1 H17 H 0 1 N N N 28.040 20.193 31.933 -13.231 -2.648 0.096 HN1 FGW 107 FGW H15 H18 H 0 1 N N N 27.582 20.399 35.742 -15.579 -3.713 0.833 H15 FGW 108 FGW H111 H19 H 0 0 N N N 25.667 20.664 37.359 -18.426 -2.856 2.351 H111 FGW 109 FGW H113 H20 H 0 0 N N N 24.301 21.605 36.669 -19.185 -2.567 0.767 H113 FGW 110 FGW H112 H21 H 0 0 N N N 24.172 19.820 36.830 -18.161 -4.002 1.014 H112 FGW 111 FGW HN2 H22 H 0 1 N N N 31.543 20.630 28.626 -7.430 -2.080 -0.874 HN2 FGW 112 FGW HN3 H23 H 0 1 N N N 32.625 22.429 24.246 -3.352 -6.284 -0.063 HN3 FGW 113 FGW H25 H24 H 0 1 N N N 33.593 19.199 31.504 -8.525 0.351 -1.158 H25 FGW 114 FGW H222 H25 H 0 0 N N N 31.466 19.004 34.763 -11.394 1.792 -2.070 H222 FGW 115 FGW H221 H26 H 0 0 N N N 32.581 17.890 33.902 -11.893 1.884 -0.364 H221 FGW 116 FGW H223 H27 H 0 0 N N N 33.123 19.547 34.333 -10.224 2.296 -0.827 H223 FGW 117 FGW HN4 H28 H 0 1 N N N 31.690 26.198 21.942 1.318 -6.954 0.097 HN4 FGW 118 FGW H23 H29 H 0 1 N N N 29.635 20.597 30.514 -11.119 -2.934 -0.233 H23 FGW 119 FGW HN9 H30 H 0 1 N N N 34.042 28.039 22.756 7.644 -4.982 -0.038 HN9 FGW 120 FGW H35 H31 H 0 1 N N N 35.297 19.707 24.402 -5.755 -7.470 0.041 H35 FGW 121 FGW HN5 H32 H 0 1 N N N 34.624 24.570 25.739 13.135 -2.808 0.171 HN5 FGW 122 FGW H333 H33 H 0 0 N N N 35.180 17.883 27.835 -8.773 -7.213 -1.072 H333 FGW 123 FGW H332 H34 H 0 0 N N N 35.212 17.356 26.118 -8.361 -7.647 0.605 H332 FGW 124 FGW H331 H35 H 0 0 N N N 36.456 18.498 26.731 -9.370 -6.217 0.277 H331 FGW 125 FGW HN6 H36 H 0 1 N N N 32.860 23.194 30.025 14.628 2.908 0.049 HN6 FGW 126 FGW HN7 H37 H 0 1 N N N 28.914 23.392 32.820 20.116 5.096 0.156 HN7 FGW 127 FGW H44 H38 H 0 1 N N N 33.568 24.514 19.110 1.411 -3.187 -0.359 H44 FGW 128 FGW H441 H39 H 0 0 N N N 34.882 21.058 20.425 -1.280 -1.411 0.409 H441 FGW 129 FGW H443 H40 H 0 0 N N N 34.044 21.604 18.933 -0.392 -1.363 -1.133 H443 FGW 130 FGW H442 H41 H 0 0 N N N 35.574 22.394 19.444 -2.106 -1.840 -1.109 H442 FGW 131 FGW H081 H42 H 0 0 N N N 20.781 20.240 33.227 -19.998 2.046 -0.120 H081 FGW 132 FGW H082 H43 H 0 0 N N N 21.157 19.844 31.515 -19.562 2.266 1.592 H082 FGW 133 FGW H53 H44 H 0 1 N N N 34.347 26.534 24.020 9.427 -3.770 -0.106 H53 FGW 134 FGW H55 H45 H 0 1 N N N 36.995 23.286 23.019 13.316 -5.461 0.518 H55 FGW 135 FGW H552 H46 H 0 0 N N N 37.698 23.921 20.721 11.920 -8.244 -0.320 H552 FGW 136 FGW H553 H47 H 0 0 N N N 36.426 24.787 19.795 12.490 -7.872 1.324 H553 FGW 137 FGW H551 H48 H 0 0 N N N 37.814 25.697 20.481 10.782 -8.288 1.048 H551 FGW 138 FGW H63 H49 H 0 1 N N N 33.773 23.856 27.591 14.140 -0.901 0.110 H63 FGW 139 FGW H65 H50 H 0 1 N N N 36.188 21.356 30.150 11.964 2.776 -0.234 H65 FGW 140 FGW H662 H51 H 0 0 N N N 38.077 20.799 28.651 9.597 0.753 -1.435 H662 FGW 141 FGW H663 H52 H 0 0 N N N 37.649 20.719 26.909 9.356 0.067 0.190 H663 FGW 142 FGW H661 H53 H 0 0 N N N 38.504 22.159 27.558 9.550 1.824 -0.014 H661 FGW 143 FGW H75 H54 H 0 1 N N N 31.493 22.829 35.563 20.323 2.424 0.253 H75 FGW 144 FGW H773 H55 H 0 0 N N N 33.942 22.524 35.785 18.820 -0.208 1.345 H773 FGW 145 FGW H772 H56 H 0 0 N N N 34.690 21.618 34.427 17.856 -0.486 -0.125 H772 FGW 146 FGW H771 H57 H 0 0 N N N 34.872 23.402 34.524 19.588 -0.097 -0.257 H771 FGW 147 FGW H922 H58 H 0 0 N N N 30.764 28.538 20.130 3.841 -7.012 1.043 H922 FGW 148 FGW H921 H59 H 0 0 N N N 31.581 28.252 21.703 3.871 -7.227 -0.724 H921 FGW 149 FGW H932 H60 H 0 0 N N N 33.074 29.269 19.247 5.286 -5.204 -0.947 H932 FGW 150 FGW H931 H61 H 0 0 N N N 32.223 30.376 20.377 5.257 -4.989 0.820 H931 FGW 151 FGW H942 H62 H 0 0 N N N 34.850 29.794 20.552 6.361 -7.420 -0.659 H942 FGW 152 FGW H943 H63 H 0 0 N N N 33.829 30.217 21.968 6.331 -7.205 1.107 H943 FGW 153 FGW H33 H64 H 0 1 N N N 32.092 21.510 26.665 -5.626 -3.215 -0.467 H33 FGW 154 FGW H73 H65 H 0 1 N N N 31.077 23.253 31.284 16.396 4.139 0.137 H73 FGW 155 FGW H072 H66 H 0 0 N N N 21.119 22.098 30.850 -17.928 4.017 0.950 H072 FGW 156 FGW H071 H67 H 0 0 N N N 21.396 22.701 32.520 -18.363 3.796 -0.761 H071 FGW 157 FGW H84 H68 H 0 1 N N N 24.185 24.017 35.652 19.012 10.670 -0.058 H84 FGW 158 FGW H10 H69 H 0 1 N N N 25.546 24.304 37.562 16.350 7.800 -0.008 H10 FGW 159 FGW H83 H70 H 0 1 N N N 24.500 23.519 33.097 21.379 9.530 0.017 H83 FGW 160 FGW H993 H71 H 0 0 N N N 27.326 23.471 39.044 15.296 9.719 1.157 H993 FGW 161 FGW H991 H72 H 0 0 N N N 26.637 22.221 37.953 16.666 9.076 2.095 H991 FGW 162 FGW H992 H73 H 0 0 N N N 28.247 22.935 37.599 16.856 10.576 1.156 H992 FGW 163 FGW H883 H74 H 0 0 N N N 27.268 25.785 38.523 16.744 8.929 -2.180 H883 FGW 164 FGW H882 H75 H 0 0 N N N 28.152 25.719 36.960 15.342 9.633 -1.339 H882 FGW 165 FGW H881 H76 H 0 0 N N N 26.497 26.414 37.027 16.902 10.490 -1.340 H881 FGW 166 FGW HN01 HN01 H 0 0 N N N 15.594 24.825 30.933 -20.289 10.929 0.544 HN01 FGW 167 # 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 FGW O91 C91 DOUB N N 1 FGW CM4 N41 SING N N 2 FGW C44 N41 SING Y N 3 FGW C44 C43 DOUB Y N 4 FGW O51 C51 DOUB N N 5 FGW C91 C92 SING N N 6 FGW C91 N43 SING N N 7 FGW C93 C92 SING N N 8 FGW C93 C94 SING N N 9 FGW N41 C42 SING Y N 10 FGW CM5 N51 SING N N 11 FGW N43 C43 SING N N 12 FGW C43 N42 SING Y N 13 FGW C94 N91 SING N N 14 FGW C51 N91 SING N N 15 FGW C51 C52 SING N N 16 FGW N51 C52 SING Y N 17 FGW N51 C55 SING Y N 18 FGW C42 N42 DOUB Y N 19 FGW C42 C41 SING N N 20 FGW C52 C53 DOUB Y N 21 FGW O41 C41 DOUB N N 22 FGW C41 N32 SING N N 23 FGW C55 C54 DOUB Y N 24 FGW C53 C54 SING Y N 25 FGW C54 N52 SING N N 26 FGW N32 C34 SING N N 27 FGW C34 C35 DOUB Y N 28 FGW C34 C33 SING Y N 29 FGW C35 N31 SING Y N 30 FGW N52 C61 SING N N 31 FGW O61 C61 DOUB N N 32 FGW C61 C62 SING N N 33 FGW C33 C32 DOUB Y N 34 FGW N31 CM3 SING N N 35 FGW N31 C32 SING Y N 36 FGW C32 C31 SING N N 37 FGW C62 C63 DOUB Y N 38 FGW C62 N61 SING Y N 39 FGW CM6 N61 SING N N 40 FGW C63 C64 SING Y N 41 FGW N61 C65 SING Y N 42 FGW C31 N22 SING N N 43 FGW C31 O31 DOUB N N 44 FGW N22 C24 SING N N 45 FGW C64 C65 DOUB Y N 46 FGW C64 N62 SING N N 47 FGW N62 C71 SING N N 48 FGW C24 C23 SING Y N 49 FGW C24 C25 DOUB Y N 50 FGW C04 C05 SING N N 51 FGW C04 C03 SING N N 52 FGW C23 C22 DOUB Y N 53 FGW N02 C05 SING N N 54 FGW N02 C06 SING N N 55 FGW C02 N01 SING N N 56 FGW C25 N21 SING Y N 57 FGW C71 O71 DOUB N N 58 FGW C71 C72 SING N N 59 FGW N01 C03 SING N N 60 FGW N01 C01 SING N N 61 FGW C07 C06 SING N N 62 FGW C07 C08 SING N N 63 FGW C06 O01 DOUB N N 64 FGW C73 C72 DOUB Y N 65 FGW C73 C74 SING Y N 66 FGW C08 N03 SING N N 67 FGW C22 N21 SING Y N 68 FGW C22 C21 SING N N 69 FGW C72 N71 SING Y N 70 FGW N03 C11 SING N N 71 FGW N21 CM2 SING N N 72 FGW N12 C21 SING N N 73 FGW N12 C14 SING N N 74 FGW C13 C14 SING Y N 75 FGW C13 C12 DOUB Y N 76 FGW C21 O21 DOUB N N 77 FGW C74 N72 SING N N 78 FGW C74 C75 DOUB Y N 79 FGW N82 C84 SING Y N 80 FGW N82 C82 DOUB Y N 81 FGW C14 C15 DOUB Y N 82 FGW N72 C81 SING N N 83 FGW C84 C83 DOUB Y N 84 FGW N71 C75 SING Y N 85 FGW N71 CM7 SING N N 86 FGW C11 C12 SING N N 87 FGW C11 O11 DOUB N N 88 FGW C12 N11 SING Y N 89 FGW C82 C81 SING N N 90 FGW C82 N81 SING Y N 91 FGW C81 O81 DOUB N N 92 FGW C15 N11 SING Y N 93 FGW C83 N81 SING Y N 94 FGW N11 CM1 SING N N 95 FGW N81 C88 SING N N 96 FGW C88 C8 SING N N 97 FGW C88 C9 SING N N 98 FGW C03 H032 SING N N 99 FGW C03 H031 SING N N 100 FGW C04 H041 SING N N 101 FGW C04 H042 SING N N 102 FGW C05 H052 SING N N 103 FGW C05 H051 SING N N 104 FGW N02 HN02 SING N N 105 FGW C01 H005 SING N N 106 FGW C01 H006 SING N N 107 FGW C01 H004 SING N N 108 FGW C02 H002 SING N N 109 FGW C02 H003 SING N N 110 FGW C02 H001 SING N N 111 FGW N03 HN03 SING N N 112 FGW C13 H13 SING N N 113 FGW N12 HN1 SING N N 114 FGW C15 H15 SING N N 115 FGW CM1 H111 SING N N 116 FGW CM1 H113 SING N N 117 FGW CM1 H112 SING N N 118 FGW N22 HN2 SING N N 119 FGW N32 HN3 SING N N 120 FGW C25 H25 SING N N 121 FGW CM2 H222 SING N N 122 FGW CM2 H221 SING N N 123 FGW CM2 H223 SING N N 124 FGW N43 HN4 SING N N 125 FGW C23 H23 SING N N 126 FGW N91 HN9 SING N N 127 FGW C35 H35 SING N N 128 FGW N52 HN5 SING N N 129 FGW CM3 H333 SING N N 130 FGW CM3 H332 SING N N 131 FGW CM3 H331 SING N N 132 FGW N62 HN6 SING N N 133 FGW N72 HN7 SING N N 134 FGW C44 H44 SING N N 135 FGW CM4 H441 SING N N 136 FGW CM4 H443 SING N N 137 FGW CM4 H442 SING N N 138 FGW C08 H081 SING N N 139 FGW C08 H082 SING N N 140 FGW C53 H53 SING N N 141 FGW C55 H55 SING N N 142 FGW CM5 H552 SING N N 143 FGW CM5 H553 SING N N 144 FGW CM5 H551 SING N N 145 FGW C63 H63 SING N N 146 FGW C65 H65 SING N N 147 FGW CM6 H662 SING N N 148 FGW CM6 H663 SING N N 149 FGW CM6 H661 SING N N 150 FGW C75 H75 SING N N 151 FGW CM7 H773 SING N N 152 FGW CM7 H772 SING N N 153 FGW CM7 H771 SING N N 154 FGW C92 H922 SING N N 155 FGW C92 H921 SING N N 156 FGW C93 H932 SING N N 157 FGW C93 H931 SING N N 158 FGW C94 H942 SING N N 159 FGW C94 H943 SING N N 160 FGW C33 H33 SING N N 161 FGW C73 H73 SING N N 162 FGW C07 H072 SING N N 163 FGW C07 H071 SING N N 164 FGW C83 H84 SING N N 165 FGW C88 H10 SING N N 166 FGW C84 H83 SING N N 167 FGW C9 H993 SING N N 168 FGW C9 H991 SING N N 169 FGW C9 H992 SING N N 170 FGW C8 H883 SING N N 171 FGW C8 H882 SING N N 172 FGW C8 H881 SING N N 173 FGW N01 HN01 SING N N 174 # 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 FGW InChI InChI 1.03 ;InChI=1S/C60H75N21O10/c1-35(2)81-21-19-62-51(81)59(90)69-40-26-46(78(9)32-40)57(88)67-38-24-44(76(7)30-38)55(86)65-36-22-42(74(5)28-36)53(84)63-16-12-14-50(83)71-48-34-80(11)52(72-48)60(91)70-41-27-47(79(10)33-41)58(89)68-39-25-45(77(8)31-39)56(87)66-37-23-43(75(6)29-37)54(85)64-18-15-49(82)61-17-13-20-73(3)4/h19,21-35H,12-18,20H2,1-11H3,(H,61,82)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,91)(H,71,83)/p+1 ; FGW InChIKey InChI 1.03 GJZDNWOYNBZDEA-UHFFFAOYSA-O FGW SMILES_CANONICAL CACTVS 3.385 "CC(C)n1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCCC(=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" FGW SMILES CACTVS 3.385 "CC(C)n1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCCC(=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" FGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(=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" FGW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(=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" # 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 FGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-propan-2-ylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]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 FGW "Create component" 2018-07-03 EBI FGW "Other modification" 2018-11-22 EBI FGW "Initial release" 2018-11-28 RCSB #