data_1SZ # _chem_comp.id 1SZ _chem_comp.name "N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C58 H71 N21 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PYRROLE-IMIDAZOLE POLYAMIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 1222.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SZ _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 1M18 _chem_comp.pdbx_subcomponent_list "IMT PYB IMT PYB ABU PYB PYB PYB PYB BAL DIB" _chem_comp.pdbx_processing_site RCSB # # 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 1SZ C1 C1 C 0 1 Y N N 49.624 -0.818 87.534 -19.719 7.774 -0.436 CA IMT 1 1SZ N1 N1 N 0 1 Y N N 48.785 0.099 88.160 -18.400 7.821 -0.268 NB1 IMT 2 1SZ C2 C2 C 0 1 Y N N 50.449 -1.382 88.505 -20.076 6.488 -0.669 CB IMT 3 1SZ C3 C3 C 0 1 Y N N 49.061 0.126 89.496 -17.905 6.607 -0.385 CG1 IMT 4 1SZ N2 N2 N 0 1 Y N N 50.116 -0.805 89.763 -18.936 5.746 -0.638 NG2 IMT 5 1SZ C4 C4 C 0 1 N N N 50.799 -1.175 91.024 -18.833 4.298 -0.837 CD IMT 6 1SZ C5 C5 C 0 1 N N N 48.411 0.953 90.505 -16.483 6.239 -0.266 C IMT 7 1SZ O1 O1 O 0 1 N N N 48.816 0.842 91.662 -16.142 5.079 -0.395 O IMT 8 1SZ N3 N3 N 0 1 N N N 47.433 1.798 90.160 -15.560 7.189 -0.014 N PYB 9 1SZ C6 C6 C 0 1 Y N N 46.694 2.495 91.087 -14.203 6.838 0.100 CA PYB 10 1SZ C7 C7 C 0 1 Y N N 45.675 3.431 90.797 -13.669 5.547 -0.031 CB1 PYB 11 1SZ C8 C8 C 0 1 Y N N 46.830 2.434 92.477 -13.174 7.689 0.350 CB PYB 12 1SZ C9 C9 C 0 1 Y N N 45.186 3.944 92.009 -12.306 5.652 0.153 CG1 PYB 13 1SZ N4 N4 N 0 1 Y N N 45.903 3.325 93.076 -12.017 6.977 0.386 NG2 PYB 14 1SZ C10 C10 C 0 1 N N N 45.798 3.495 94.546 -10.682 7.529 0.629 CD PYB 15 1SZ C11 C11 C 0 1 N N N 44.137 4.946 92.244 -11.340 4.551 0.104 C PYB 16 1SZ O2 O2 O 0 1 N N N 44.051 5.350 93.402 -10.148 4.782 0.192 O PYB 17 1SZ N5 N5 N 0 1 N N N 43.319 5.398 91.282 -11.771 3.282 -0.038 N IMT 18 1SZ C12 C12 C 0 1 Y N N 42.334 6.316 91.579 -10.857 2.219 0.026 CA IMT 19 1SZ N6 N6 N 0 1 Y N N 41.395 6.898 90.699 -11.153 0.925 -0.099 NB1 IMT 20 1SZ C13 C13 C 0 1 Y N N 42.100 6.870 92.842 -9.514 2.332 0.220 CB IMT 21 1SZ C14 C14 C 0 1 Y N N 40.605 7.797 91.415 -10.049 0.215 0.014 CG1 IMT 22 1SZ N7 N7 N 0 1 Y N N 41.037 7.788 92.768 -9.003 1.070 0.215 NG2 IMT 23 1SZ C15 C15 C 0 1 N N N 40.554 8.541 93.949 -7.597 0.699 0.389 CD IMT 24 1SZ C16 C16 C 0 1 N N N 39.494 8.668 90.991 -9.958 -1.253 -0.067 C IMT 25 1SZ O3 O3 O 0 1 N N N 38.982 9.313 91.905 -8.880 -1.803 0.053 O IMT 26 1SZ N8 N8 N 0 1 N N N 39.056 8.797 89.732 -11.069 -1.987 -0.274 N PYB 27 1SZ C17 C17 C 0 1 Y N N 37.998 9.643 89.468 -10.982 -3.388 -0.351 CA PYB 28 1SZ C18 C18 C 0 1 Y N N 37.400 9.889 88.211 -9.812 -4.152 -0.230 CB1 PYB 29 1SZ C19 C19 C 0 1 Y N N 37.320 10.451 90.405 -12.018 -4.246 -0.549 CB PYB 30 1SZ C20 C20 C 0 1 Y N N 36.371 10.842 88.381 -10.175 -5.475 -0.367 CG1 PYB 31 1SZ N9 N9 N 0 1 Y N N 36.306 11.200 89.756 -11.537 -5.517 -0.563 NG2 PYB 32 1SZ C21 C21 C 0 1 N N N 35.413 12.133 90.482 -12.336 -6.730 -0.750 CD PYB 33 1SZ C22 C22 C 0 1 N N N 35.494 11.415 87.352 -9.273 -6.630 -0.312 C PYB 34 1SZ O4 O4 O 0 1 N N N 34.740 12.335 87.677 -9.727 -7.759 -0.356 O PYB 35 1SZ N10 N10 N 0 1 N N N 35.535 10.940 86.112 -7.943 -6.442 -0.211 N ABU 36 1SZ C23 C23 C 0 1 N N N 34.843 11.583 84.996 -7.034 -7.590 -0.266 CA ABU 37 1SZ C24 C24 C 0 1 N N N 35.557 11.273 83.687 -5.590 -7.105 -0.129 CB ABU 38 1SZ C25 C25 C 0 1 N N N 36.681 12.252 83.405 -4.641 -8.304 -0.187 CG ABU 39 1SZ C26 C26 C 0 1 N N N 37.407 12.735 84.646 -3.218 -7.825 -0.052 CD ABU 40 1SZ O5 O5 O 0 1 N N N 37.156 13.880 85.009 -2.986 -6.642 0.077 OE1 ABU 41 1SZ N11 N11 N 0 1 N N N 38.286 11.953 85.277 -2.204 -8.713 -0.075 N PYB 42 1SZ C27 C27 C 0 1 Y N N 38.828 12.330 86.481 -0.876 -8.266 0.050 CA PYB 43 1SZ C28 C28 C 0 1 Y N N 39.857 11.656 87.166 -0.462 -6.936 0.211 CB1 PYB 44 1SZ C29 C29 C 0 1 Y N N 38.442 13.429 87.262 0.236 -9.047 0.044 CB PYB 45 1SZ C30 C30 C 0 1 Y N N 40.100 12.339 88.366 0.914 -6.946 0.293 CG1 PYB 46 1SZ N12 N12 N 0 1 Y N N 39.221 13.456 88.446 1.329 -8.253 0.188 NG2 PYB 47 1SZ C31 C31 C 0 1 N N N 39.054 14.496 89.486 2.720 -8.714 0.230 CD PYB 48 1SZ C32 C32 C 0 1 N N N 41.063 12.013 89.400 1.779 -5.774 0.465 C PYB 49 1SZ O6 O6 O 0 1 N N N 41.054 12.733 90.399 2.990 -5.901 0.430 O PYB 50 1SZ N13 N13 N 0 1 N N N 41.902 10.982 89.267 1.235 -4.557 0.661 N PYB 51 1SZ C33 C33 C 0 1 Y N N 42.690 10.561 90.312 2.059 -3.418 0.715 CA PYB 52 1SZ C34 C34 C 0 1 Y N N 43.732 9.615 90.226 3.454 -3.400 0.582 CB1 PYB 53 1SZ C35 C35 C 0 1 Y N N 42.606 10.983 91.649 1.644 -2.137 0.900 CB PYB 54 1SZ C36 C36 C 0 1 Y N N 44.284 9.456 91.507 3.856 -2.086 0.697 CG1 PYB 55 1SZ N14 N14 N 0 1 Y N N 43.589 10.309 92.415 2.730 -1.321 0.893 NG2 PYB 56 1SZ C37 C37 C 0 1 N N N 43.757 10.534 93.871 2.705 0.134 1.062 CD PYB 57 1SZ C38 C38 C 0 1 N N N 45.378 8.586 91.913 5.235 -1.593 0.622 C PYB 58 1SZ O7 O7 O 0 1 N N N 45.711 8.649 93.095 5.474 -0.418 0.832 O PYB 59 1SZ N15 N15 N 0 1 N N N 45.968 7.755 91.047 6.239 -2.441 0.321 N PYB 60 1SZ C39 C39 C 0 1 Y N N 46.978 6.901 91.428 7.544 -1.951 0.141 CA PYB 61 1SZ C40 C40 C 0 1 Y N N 47.651 5.991 90.585 7.945 -0.611 0.244 CB1 PYB 62 1SZ C41 C41 C 0 1 Y N N 47.508 6.755 92.715 8.645 -2.690 -0.159 CB PYB 63 1SZ C42 C42 C 0 1 Y N N 48.590 5.289 91.357 9.301 -0.573 -0.006 CG1 PYB 64 1SZ N16 N16 N 0 1 Y N N 48.514 5.758 92.698 9.717 -1.861 -0.252 NG2 PYB 65 1SZ C43 C43 C 0 1 N N N 49.272 5.369 93.912 11.089 -2.271 -0.559 CD PYB 66 1SZ C44 C44 C 0 1 N N N 49.512 4.235 90.934 10.148 0.625 -0.006 C PYB 67 1SZ O8 O8 O 0 1 N N N 50.095 3.623 91.827 11.317 0.543 -0.334 O PYB 68 1SZ N17 N17 N 0 1 N N N 49.709 3.956 89.644 9.631 1.816 0.356 N PYB 69 1SZ C45 C45 C 0 1 Y N N 50.682 3.078 89.225 10.467 2.942 0.461 CA PYB 70 1SZ C46 C46 C 0 1 Y N N 50.936 2.741 87.883 11.848 2.973 0.221 CB1 PYB 71 1SZ C47 C47 C 0 1 Y N N 51.566 2.325 90.022 10.079 4.198 0.809 CB PYB 72 1SZ C48 C48 C 0 1 Y N N 51.960 1.784 87.839 12.269 4.268 0.438 CG1 PYB 73 1SZ N18 N18 N 0 1 Y N N 52.378 1.506 89.178 11.168 5.010 0.799 NG2 PYB 74 1SZ C49 C49 C 0 1 N N N 53.416 0.589 89.707 11.170 6.440 1.118 CD PYB 75 1SZ C50 C50 C 0 1 N N N 52.517 1.155 86.635 13.642 4.765 0.305 C PYB 76 1SZ O9 O9 O 0 1 N N N 53.433 0.337 86.781 13.875 5.952 0.436 O PYB 77 1SZ N19 N19 N 0 1 N N N 52.010 1.476 85.440 14.646 3.907 0.037 N BAL 78 1SZ C51 C51 C 0 1 N N N 52.251 0.701 84.211 16.031 4.385 0.012 CB BAL 79 1SZ C52 C52 C 0 1 N N N 53.430 1.265 83.422 16.967 3.219 -0.313 CA BAL 80 1SZ C53 C53 C 0 1 N N N 53.848 0.470 82.183 18.392 3.711 -0.339 C BAL 81 1SZ O10 O10 O 0 1 N N N 54.751 -0.351 82.326 18.634 4.878 -0.118 O BAL 82 1SZ N20 N20 N 0 1 N N N 53.333 0.750 80.986 19.396 2.853 -0.607 N DIB 83 1SZ C54 C54 C 0 1 N N N 54.229 1.121 79.883 20.781 3.331 -0.631 CA DIB 84 1SZ C55 C55 C 0 1 N N N 53.581 1.169 78.494 21.717 2.165 -0.957 CB DIB 85 1SZ C56 C56 C 0 1 N N N 53.581 -0.194 77.782 23.163 2.664 -0.983 CG DIB 86 1SZ N21 N21 N 0 1 N N N 54.883 -0.621 77.133 24.061 1.545 -1.295 ND DIB 87 1SZ C57 C57 C 0 1 N N N 54.628 -1.528 76.002 25.425 2.023 -1.562 CE1 DIB 88 1SZ C58 C58 C 0 1 N N N 55.705 0.535 76.748 24.055 0.548 -0.217 CE2 DIB 89 1SZ H2 H2 H 0 1 N N N 51.210 -2.129 88.333 -21.076 6.120 -0.844 HB IMT 90 1SZ H3 H3 H 0 1 N N N 50.370 -0.598 91.857 -18.684 4.087 -1.895 HD1 IMT 91 1SZ H4 H4 H 0 1 N N N 50.662 -2.250 91.213 -17.988 3.912 -0.266 HD2 IMT 92 1SZ H5 H5 H 0 1 N N N 51.873 -0.952 90.938 -19.751 3.819 -0.496 HD3 IMT 93 1SZ H1 H1 H 0 1 N N N 49.634 -1.052 86.480 -20.392 8.618 -0.391 H1 IMT 94 1SZ H6 H6 H 0 1 N N N 47.231 1.928 89.189 -15.832 8.114 0.088 HN2 PYB 95 1SZ H7 H7 H 0 1 N N N 45.331 3.705 89.811 -14.221 4.642 -0.236 HB1 PYB 96 1SZ H8 H8 H 0 1 N N N 47.530 1.808 93.010 -13.260 8.755 0.496 HB PYB 97 1SZ H10 H10 H 0 1 N N N 45.539 2.531 95.009 -9.949 6.983 0.036 HD1 PYB 98 1SZ H11 H11 H 0 1 N N N 46.761 3.846 94.944 -10.667 8.582 0.347 HD2 PYB 99 1SZ H9 H9 H 0 1 N N N 45.016 4.233 94.775 -10.436 7.433 1.687 HD3 PYB 100 1SZ H12 H12 H 0 1 N N N 43.424 5.067 90.344 -12.713 3.103 -0.185 H IMT 101 1SZ H13 H13 H 0 1 N N N 42.652 6.629 93.738 -8.959 3.249 0.353 HB IMT 102 1SZ H14 H14 H 0 1 N N N 39.721 9.195 93.652 -7.390 0.545 1.448 HD1 IMT 103 1SZ H15 H15 H 0 1 N N N 40.209 7.834 94.718 -7.393 -0.221 -0.158 HD2 IMT 104 1SZ H16 H16 H 0 1 N N N 41.374 9.153 94.354 -6.961 1.497 0.007 HD3 IMT 105 1SZ H17 H17 H 0 1 N N N 39.491 8.286 88.991 -11.929 -1.549 -0.369 H PYB 106 1SZ H18 H18 H 0 1 N N N 37.682 9.426 87.277 -8.814 -3.775 -0.063 HB1 PYB 107 1SZ H19 H19 H 0 1 N N N 37.541 10.493 91.461 -13.053 -3.964 -0.674 HB PYB 108 1SZ H20 H20 H 0 1 N N N 34.711 12.596 89.773 -12.317 -7.019 -1.801 HD1 PYB 109 1SZ H21 H21 H 0 1 N N N 34.849 11.580 91.247 -11.920 -7.536 -0.145 HD2 PYB 110 1SZ H22 H22 H 0 1 N N N 36.016 12.916 90.966 -13.364 -6.539 -0.444 HD3 PYB 111 1SZ H23 H23 H 0 1 N N N 36.061 10.108 85.935 -7.586 -5.547 -0.102 HN2 ABU 112 1SZ H24 H24 H 0 1 N N N 33.810 11.208 84.944 -7.266 -8.276 0.549 HA1 ABU 113 1SZ H25 H25 H 0 1 N N N 34.831 12.671 85.154 -7.156 -8.105 -1.219 HA2 ABU 114 1SZ H26 H26 H 0 1 N N N 35.977 10.258 83.744 -5.358 -6.419 -0.944 HB1 ABU 115 1SZ H27 H27 H 0 1 N N N 34.828 11.323 82.865 -5.468 -6.590 0.824 HB2 ABU 116 1SZ H28 H28 H 0 1 N N N 37.412 11.759 82.747 -4.872 -8.989 0.628 HG1 ABU 117 1SZ H29 H29 H 0 1 N N N 36.256 13.127 82.891 -4.763 -8.818 -1.140 HG2 ABU 118 1SZ H30 H30 H 0 1 N N N 38.553 11.081 84.867 -2.390 -9.659 -0.178 HN2 PYB 119 1SZ H31 H31 H 0 1 N N N 40.370 10.768 86.826 -1.102 -6.067 0.261 HB1 PYB 120 1SZ H32 H32 H 0 1 N N N 37.673 14.142 87.003 0.249 -10.122 -0.059 HB PYB 121 1SZ H33 H33 H 0 1 N N N 39.763 14.312 90.306 3.156 -8.642 -0.766 HD1 PYB 122 1SZ H34 H34 H 0 1 N N N 39.248 15.486 89.048 3.288 -8.091 0.921 HD2 PYB 123 1SZ H35 H35 H 0 1 N N N 38.026 14.463 89.876 2.749 -9.750 0.566 HD3 PYB 124 1SZ H36 H36 H 0 1 N N N 41.958 10.507 88.389 0.274 -4.466 0.764 HN2 PYB 125 1SZ H37 H37 H 0 1 N N N 44.050 9.102 89.330 4.094 -4.255 0.420 HB1 PYB 126 1SZ H38 H38 H 0 1 N N N 41.903 11.707 92.033 0.620 -1.820 1.032 HB PYB 127 1SZ H39 H39 H 0 1 N N N 44.577 9.905 94.248 2.885 0.382 2.108 HD1 PYB 128 1SZ H40 H40 H 0 1 N N N 43.994 11.593 94.053 3.481 0.585 0.443 HD2 PYB 129 1SZ H41 H41 H 0 1 N N N 42.825 10.272 94.392 1.731 0.519 0.760 HD3 PYB 130 1SZ H42 H42 H 0 1 N N N 45.666 7.754 90.094 6.060 -3.391 0.229 HN2 PYB 131 1SZ H43 H43 H 0 1 N N N 47.474 5.858 89.528 7.312 0.233 0.475 HB1 PYB 132 1SZ H44 H44 H 0 1 N N N 47.198 7.315 93.585 8.663 -3.761 -0.299 HB PYB 133 1SZ H45 H45 H 0 1 N N N 49.995 4.580 93.656 11.218 -2.326 -1.640 HD1 PYB 134 1SZ H46 H46 H 0 1 N N N 49.809 6.245 94.305 11.787 -1.543 -0.147 HD2 PYB 135 1SZ H47 H47 H 0 1 N N N 48.574 4.993 94.675 11.283 -3.250 -0.120 HD3 PYB 136 1SZ H48 H48 H 0 1 N N N 49.131 4.400 88.959 8.682 1.896 0.543 HN2 PYB 137 1SZ H49 H49 H 0 1 N N N 50.425 3.153 87.025 12.465 2.138 -0.078 HB1 PYB 138 1SZ H50 H50 H 0 1 N N N 51.621 2.361 91.100 9.071 4.500 1.052 HB PYB 139 1SZ H51 H51 H 0 1 N N N 53.906 0.068 88.871 11.434 6.578 2.166 HD1 PYB 140 1SZ H52 H52 H 0 1 N N N 54.165 1.168 90.268 11.898 6.951 0.489 HD2 PYB 141 1SZ H53 H53 H 0 1 N N N 52.947 -0.149 90.375 10.178 6.854 0.936 HD3 PYB 142 1SZ H54 H54 H 0 1 N N N 51.433 2.290 85.377 14.453 2.973 -0.140 H2 BAL 143 1SZ H56 H56 H 0 1 N N N 51.349 0.737 83.582 16.135 5.158 -0.749 HB3 BAL 144 1SZ H55 H55 H 0 1 N N N 52.468 -0.343 84.482 16.290 4.797 0.987 HB2 BAL 145 1SZ H57 H57 H 0 1 N N N 53.162 2.281 83.096 16.863 2.446 0.448 HA1 BAL 146 1SZ H58 H58 H 0 1 N N N 54.296 1.314 84.099 16.708 2.806 -1.288 HA2 BAL 147 1SZ H59 H59 H 0 1 N N N 54.639 2.118 80.100 20.885 4.104 -1.392 HA1 DIB 148 1SZ H60 H60 H 0 1 N N N 52.540 1.506 78.605 21.612 1.392 -0.196 HB1 DIB 149 1SZ H61 H61 H 0 1 N N N 54.136 1.888 77.873 21.457 1.753 -1.932 HB2 DIB 150 1SZ H62 H62 H 0 1 N N N 53.312 -0.959 78.525 23.267 3.438 -1.744 HG1 DIB 151 1SZ H63 H63 H 0 1 N N N 52.812 -0.160 76.996 23.422 3.077 -0.007 HG2 DIB 152 1SZ H65 H65 H 0 1 N N N 55.584 -1.825 75.547 25.806 2.543 -0.683 HE11 DIB 153 1SZ H66 H66 H 0 1 N N N 54.100 -2.423 76.362 26.069 1.175 -1.791 HE12 DIB 154 1SZ H67 H67 H 0 1 N N N 54.009 -1.014 75.252 25.410 2.708 -2.410 HE13 DIB 155 1SZ H68 H68 H 0 1 N N N 56.638 0.184 76.282 23.045 0.159 -0.087 HE21 DIB 156 1SZ H69 H69 H 0 1 N N N 55.149 1.157 76.031 24.729 -0.270 -0.474 HE22 DIB 157 1SZ H70 H70 H 0 1 N N N 55.943 1.130 77.642 24.387 1.013 0.711 HE23 DIB 158 1SZ H71 H71 H 0 1 N N N 52.345 0.708 80.840 19.202 1.919 -0.783 H71 1SZ 159 1SZ H72 H72 H 0 1 N N N 55.048 0.387 79.850 21.040 3.743 0.344 H72 1SZ 160 # # 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 1SZ C1 C2 DOUB Y N 1 1SZ C1 N1 SING Y N 2 1SZ N1 C3 DOUB Y N 3 1SZ C2 N2 SING Y N 4 1SZ C3 N2 SING Y N 5 1SZ C3 C5 SING N N 6 1SZ N2 C4 SING N N 7 1SZ C5 N3 SING N N 8 1SZ C5 O1 DOUB N N 9 1SZ N3 C6 SING N N 10 1SZ C6 C8 DOUB Y N 11 1SZ C6 C7 SING Y N 12 1SZ C7 C9 DOUB Y N 13 1SZ C8 N4 SING Y N 14 1SZ C9 C11 SING N N 15 1SZ C9 N4 SING Y N 16 1SZ N4 C10 SING N N 17 1SZ C11 N5 SING N N 18 1SZ C11 O2 DOUB N N 19 1SZ N5 C12 SING N N 20 1SZ C12 N6 SING Y N 21 1SZ C12 C13 DOUB Y N 22 1SZ N6 C14 DOUB Y N 23 1SZ C13 N7 SING Y N 24 1SZ C14 C16 SING N N 25 1SZ C14 N7 SING Y N 26 1SZ N7 C15 SING N N 27 1SZ C16 N8 SING N N 28 1SZ C16 O3 DOUB N N 29 1SZ N8 C17 SING N N 30 1SZ C17 C18 SING Y N 31 1SZ C17 C19 DOUB Y N 32 1SZ C18 C20 DOUB Y N 33 1SZ C19 N9 SING Y N 34 1SZ C20 C22 SING N N 35 1SZ C20 N9 SING Y N 36 1SZ N9 C21 SING N N 37 1SZ C22 N10 SING N N 38 1SZ C22 O4 DOUB N N 39 1SZ N10 C23 SING N N 40 1SZ C23 C24 SING N N 41 1SZ C24 C25 SING N N 42 1SZ C25 C26 SING N N 43 1SZ C26 N11 SING N N 44 1SZ C26 O5 DOUB N N 45 1SZ N11 C27 SING N N 46 1SZ C27 C29 DOUB Y N 47 1SZ C27 C28 SING Y N 48 1SZ C28 C30 DOUB Y N 49 1SZ C29 N12 SING Y N 50 1SZ C30 N12 SING Y N 51 1SZ C30 C32 SING N N 52 1SZ N12 C31 SING N N 53 1SZ C32 N13 SING N N 54 1SZ C32 O6 DOUB N N 55 1SZ N13 C33 SING N N 56 1SZ C33 C34 SING Y N 57 1SZ C33 C35 DOUB Y N 58 1SZ C34 C36 DOUB Y N 59 1SZ C35 N14 SING Y N 60 1SZ C36 N14 SING Y N 61 1SZ C36 C38 SING N N 62 1SZ N14 C37 SING N N 63 1SZ C38 N15 SING N N 64 1SZ C38 O7 DOUB N N 65 1SZ N15 C39 SING N N 66 1SZ C39 C40 SING Y N 67 1SZ C39 C41 DOUB Y N 68 1SZ C40 C42 DOUB Y N 69 1SZ C41 N16 SING Y N 70 1SZ C42 C44 SING N N 71 1SZ C42 N16 SING Y N 72 1SZ N16 C43 SING N N 73 1SZ C44 O8 DOUB N N 74 1SZ C44 N17 SING N N 75 1SZ N17 C45 SING N N 76 1SZ C45 C46 SING Y N 77 1SZ C45 C47 DOUB Y N 78 1SZ C46 C48 DOUB Y N 79 1SZ C47 N18 SING Y N 80 1SZ C48 N18 SING Y N 81 1SZ C48 C50 SING N N 82 1SZ N18 C49 SING N N 83 1SZ C50 N19 SING N N 84 1SZ C50 O9 DOUB N N 85 1SZ N19 C51 SING N N 86 1SZ C51 C52 SING N N 87 1SZ C52 C53 SING N N 88 1SZ C53 N20 SING N N 89 1SZ C53 O10 DOUB N N 90 1SZ N20 C54 SING N N 91 1SZ C54 C55 SING N N 92 1SZ C55 C56 SING N N 93 1SZ C56 N21 SING N N 94 1SZ N21 C57 SING N N 95 1SZ N21 C58 SING N N 96 1SZ C1 H1 SING N N 97 1SZ C2 H2 SING N N 98 1SZ C4 H3 SING N N 99 1SZ C4 H4 SING N N 100 1SZ C4 H5 SING N N 101 1SZ N3 H6 SING N N 102 1SZ C7 H7 SING N N 103 1SZ C8 H8 SING N N 104 1SZ C10 H9 SING N N 105 1SZ C10 H10 SING N N 106 1SZ C10 H11 SING N N 107 1SZ N5 H12 SING N N 108 1SZ C13 H13 SING N N 109 1SZ C15 H14 SING N N 110 1SZ C15 H15 SING N N 111 1SZ C15 H16 SING N N 112 1SZ N8 H17 SING N N 113 1SZ C18 H18 SING N N 114 1SZ C19 H19 SING N N 115 1SZ C21 H20 SING N N 116 1SZ C21 H21 SING N N 117 1SZ C21 H22 SING N N 118 1SZ N10 H23 SING N N 119 1SZ C23 H24 SING N N 120 1SZ C23 H25 SING N N 121 1SZ C24 H26 SING N N 122 1SZ C24 H27 SING N N 123 1SZ C25 H28 SING N N 124 1SZ C25 H29 SING N N 125 1SZ N11 H30 SING N N 126 1SZ C28 H31 SING N N 127 1SZ C29 H32 SING N N 128 1SZ C31 H33 SING N N 129 1SZ C31 H34 SING N N 130 1SZ C31 H35 SING N N 131 1SZ N13 H36 SING N N 132 1SZ C34 H37 SING N N 133 1SZ C35 H38 SING N N 134 1SZ C37 H39 SING N N 135 1SZ C37 H40 SING N N 136 1SZ C37 H41 SING N N 137 1SZ N15 H42 SING N N 138 1SZ C40 H43 SING N N 139 1SZ C41 H44 SING N N 140 1SZ C43 H45 SING N N 141 1SZ C43 H46 SING N N 142 1SZ C43 H47 SING N N 143 1SZ N17 H48 SING N N 144 1SZ C46 H49 SING N N 145 1SZ C47 H50 SING N N 146 1SZ C49 H51 SING N N 147 1SZ C49 H52 SING N N 148 1SZ C49 H53 SING N N 149 1SZ N19 H54 SING N N 150 1SZ C51 H55 SING N N 151 1SZ C51 H56 SING N N 152 1SZ C52 H57 SING N N 153 1SZ C52 H58 SING N N 154 1SZ C54 H59 SING N N 155 1SZ C55 H60 SING N N 156 1SZ C55 H61 SING N N 157 1SZ C56 H62 SING N N 158 1SZ C56 H63 SING N N 159 1SZ C57 H65 SING N N 160 1SZ C57 H66 SING N N 161 1SZ C57 H67 SING N N 162 1SZ C58 H68 SING N N 163 1SZ C58 H69 SING N N 164 1SZ C58 H70 SING N N 165 1SZ N20 H71 SING N N 166 1SZ C54 H72 SING N N 167 # # 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 1SZ SMILES ACDLabs 12.01 "O=C(NCCCN(C)C)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cc(cn4C)NC(=O)CCCNC(=O)c5cc(cn5C)NC(=O)c8nc(NC(=O)c7cc(NC(=O)c6nccn6C)cn7C)cn8C" 1SZ InChI InChI 1.03 "InChI=1S/C58H71N21O10/c1-71(2)19-12-16-59-47(80)14-17-62-52(83)41-22-35(28-73(41)4)64-54(85)43-25-37(30-76(43)7)66-55(86)44-24-36(29-77(44)8)65-53(84)42-21-34(27-75(42)6)63-48(81)13-11-15-61-51(82)40-23-38(31-74(40)5)68-58(89)50-69-46(33-79(50)10)70-56(87)45-26-39(32-78(45)9)67-57(88)49-60-18-20-72(49)3/h18,20-33H,11-17,19H2,1-10H3,(H,59,80)(H,61,82)(H,62,83)(H,63,81)(H,64,85)(H,65,84)(H,66,86)(H,67,88)(H,68,89)(H,70,87)" 1SZ InChIKey InChI 1.03 TUWUDTOJENRSJG-UHFFFAOYSA-N 1SZ SMILES_CANONICAL CACTVS 3.385 "CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C" 1SZ SMILES CACTVS 3.385 "CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C" 1SZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCCN(C)C)C" 1SZ SMILES "OpenEye OEToolkits" 1.9.2 "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCCN(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 1SZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-{[4-({5-[(5-{[5-({5-[(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}amino)-4-oxobutyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-imidazole-2-carboxamide" 1SZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1SZ "Create component" 2013-07-08 RCSB 1SZ "Initial release" 2013-07-17 RCSB 1SZ "Modify descriptor" 2014-09-05 RCSB 1SZ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1SZ _pdbx_chem_comp_synonyms.name "PYRROLE-IMIDAZOLE POLYAMIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##