data_1P1 # _chem_comp.id 1P1 _chem_comp.name ;(22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,61,64,6 5-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10( 65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C52 H60 N24 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Cyclic Polyamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 1181.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1P1 _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 3I5L _chem_comp.pdbx_subcomponent_list ? _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 1P1 C C C 0 1 N N N 33.988 23.773 8.275 2.711 -7.757 -0.458 C 1P1 1 1P1 N N N 0 1 N N N 34.628 24.854 7.947 1.783 -8.653 -0.049 N 1P1 2 1P1 O O O 0 1 N N N 33.218 23.152 7.492 2.353 -6.840 -1.184 O 1P1 3 1P1 C1 C1 C 0 1 Y N N 34.661 23.149 11.864 6.240 -7.176 0.247 C1 1P1 4 1P1 N1 N1 N 0 1 Y N N 33.558 22.200 10.211 4.858 -8.901 0.332 N1 1P1 5 1P1 O1 O1 O 0 1 N N N 34.663 21.558 14.169 6.314 -4.571 -0.201 O1 1P1 6 1P1 C2 C2 C 0 1 Y N N 34.846 23.924 10.704 4.986 -6.745 -0.182 C2 1P1 7 1P1 N2 N2 N 0 1 N N N 35.224 23.481 13.112 7.432 -6.415 0.355 N2 1P1 8 1P1 O2 O2 O 0 1 N N N 37.684 24.509 19.610 8.290 -0.409 0.450 O2 1P1 9 1P1 C3 C3 C 0 1 Y N N 33.833 22.075 11.496 6.139 -8.495 0.558 C3 1P1 10 1P1 N3 N3 N 0 1 Y N N 35.756 22.505 16.635 9.902 -4.644 -0.261 N3 1P1 11 1P1 O3 O3 O 0 1 N N N 39.193 30.756 21.924 6.814 3.848 -0.071 O3 1P1 12 1P1 C4 C4 C 0 1 N N N 32.662 21.191 9.428 4.388 -10.276 0.529 C4 1P1 13 1P1 N4 N4 N 0 1 N N N 36.895 25.673 17.844 10.294 -1.083 -0.239 N4 1P1 14 1P1 O4 O4 O 0 1 N N N 36.327 36.939 22.111 2.939 6.836 -0.710 O4 1P1 15 1P1 C5 C5 C 0 1 Y N N 34.151 23.287 9.679 4.124 -7.831 -0.110 C5 1P1 16 1P1 N5 N5 N 0 1 Y N N 38.667 26.914 20.748 10.989 1.902 0.049 N5 1P1 17 1P1 O5 O5 O 0 1 N N N 35.514 34.576 24.292 -2.353 6.968 1.131 O5 1P1 18 1P1 C6 C6 C 0 1 N N N 35.153 22.692 14.170 7.390 -5.109 0.007 C6 1P1 19 1P1 N6 N6 N 0 1 Y N N 37.394 28.074 19.378 8.854 2.274 -0.126 N6 1P1 20 1P1 O6 O6 O 0 1 N N N 36.146 27.714 23.205 -6.293 4.544 0.020 O6 1P1 21 1P1 C7 C7 C 0 1 Y N N 36.432 24.558 17.100 9.862 -2.431 -0.210 C7 1P1 22 1P1 N7 N7 N 0 1 N N N 37.708 30.275 20.285 8.857 4.713 -0.416 N7 1P1 23 1P1 O7 O7 O 0 1 N N N 33.318 23.009 19.079 -8.294 0.380 -0.463 O7 1P1 24 1P1 C8 C8 C 0 1 Y N N 36.212 23.310 17.620 10.668 -3.517 -0.313 C8 1P1 25 1P1 N8 N8 N 0 1 Y N N 38.730 33.504 21.639 7.591 7.338 0.306 N8 1P1 26 1P1 O8 O8 O 0 1 N N N 30.662 22.475 12.812 -6.838 -3.869 -0.011 O8 1P1 27 1P1 C9 C9 C 0 1 N N N 35.429 21.038 16.785 10.444 -6.002 -0.367 C9 1P1 28 1P1 N9 N9 N 0 1 Y N N 36.809 33.040 20.660 5.671 6.486 -0.259 N9 1P1 29 1P1 O9 O9 O 0 1 N N N 31.327 25.714 6.824 -2.992 -6.713 0.476 O9 1P1 30 1P1 C10 C10 C 0 1 Y N N 35.686 23.189 15.436 8.592 -4.279 -0.115 C10 1P1 31 1P1 N10 N10 N 0 1 N N N 35.790 35.188 20.711 4.295 8.527 -0.157 N10 1P1 32 1P1 C11 C11 C 0 1 Y N N 36.094 24.517 15.742 8.550 -2.889 -0.090 C11 1P1 33 1P1 N11 N11 N 0 1 N N N 32.459 27.681 5.460 -1.828 -9.624 1.430 N11 1P1 34 1P1 C12 C12 C 0 1 N N N 37.463 25.569 19.044 9.420 -0.114 0.097 C12 1P1 35 1P1 N12 N12 N 0 1 N N N 33.652 34.262 23.117 -1.838 8.660 -0.212 N12 1P1 36 1P1 C13 C13 C 0 1 Y N N 37.973 28.900 20.285 9.459 3.447 -0.246 C13 1P1 37 1P1 N13 N13 N 0 1 Y N N 36.258 31.838 23.948 -4.899 8.905 -0.467 N13 1P1 38 1P1 C14 C14 C 0 1 Y N N 38.774 28.209 21.117 10.804 3.240 -0.155 C14 1P1 39 1P1 N14 N14 N 0 1 N N N 34.780 29.123 22.122 -7.443 6.389 -0.456 N14 1P1 40 1P1 C15 C15 C 0 1 N N N 39.485 25.796 21.348 12.295 1.275 0.275 C15 1P1 41 1P1 N15 N15 N 0 1 Y N N 35.128 25.512 21.738 -9.872 4.621 0.284 N15 1P1 42 1P1 C16 C16 C 0 1 Y N N 37.827 26.862 19.683 9.764 1.316 0.021 C16 1P1 43 1P1 N16 N16 N 0 1 N N N 33.402 25.189 18.602 -10.283 1.061 0.274 N16 1P1 44 1P1 C17 C17 C 0 1 N N N 38.356 31.124 21.110 7.525 4.836 -0.172 C17 1P1 45 1P1 N17 N17 N 0 1 Y N N 31.941 22.430 16.678 -11.003 -1.914 -0.034 N17 1P1 46 1P1 C18 C18 C 0 1 Y N N 37.960 32.541 21.123 6.948 6.188 -0.041 C18 1P1 47 1P1 N18 N18 N 0 1 Y N N 32.518 24.431 15.894 -8.867 -2.303 0.082 N18 1P1 48 1P1 C19 C19 C 0 1 Y N N 36.876 34.352 20.944 5.479 7.784 -0.079 C19 1P1 49 1P1 N19 N19 N 0 1 N N N 31.723 24.293 13.654 -8.873 -4.743 0.327 N19 1P1 50 1P1 C20 C20 C 0 1 Y N N 38.048 34.656 21.629 6.680 8.349 0.249 C20 1P1 51 1P1 N20 N20 N 0 1 Y N N 30.201 23.829 10.375 -7.573 -7.363 -0.429 N20 1P1 52 1P1 C21 C21 C 0 1 N N N 40.146 33.322 22.225 8.989 7.517 0.712 C21 1P1 53 1P1 N21 N21 N 0 1 Y N N 31.759 25.309 10.943 -5.663 -6.479 0.117 N21 1P1 54 1P1 C22 C22 C 0 1 N N N 35.516 36.380 21.383 3.079 7.978 -0.337 C22 1P1 55 1P1 N22 N22 N 0 1 N N N 31.954 26.496 8.870 -4.248 -8.493 -0.013 N22 1P1 56 1P1 C23 C23 C 0 1 N N R 32.904 27.500 6.878 -1.833 -8.776 0.230 C23 1P1 57 1P1 N23 N23 N 0 1 N N N 34.123 38.334 21.704 1.973 9.263 1.392 N23 1P1 58 1P1 C24 C24 C 0 1 N N N 34.389 27.044 6.844 -0.563 -7.926 0.208 C24 1P1 59 1P1 C25 C25 C 0 1 N N N 34.603 25.543 6.681 0.466 -8.567 -0.717 C25 1P1 60 1P1 C26 C26 C 0 1 N N N 34.786 33.844 23.657 -2.737 7.802 0.331 C26 1P1 61 1P1 C27 C27 C 0 1 Y N N 35.182 30.279 22.785 -6.265 7.169 -0.364 C27 1P1 62 1P1 C28 C28 C 0 1 Y N N 34.427 31.459 22.734 -5.004 6.751 0.063 C28 1P1 63 1P1 C29 C29 C 0 1 Y N N 36.284 30.528 23.525 -6.178 8.488 -0.686 C29 1P1 64 1P1 C30 C30 C 0 1 N N N 37.325 32.468 24.756 -4.434 10.280 -0.677 C30 1P1 65 1P1 C31 C31 C 0 1 Y N N 35.111 32.420 23.469 -4.156 7.847 -0.014 C31 1P1 66 1P1 C32 C32 C 0 1 N N N 35.286 27.915 22.331 -7.379 5.083 -0.123 C32 1P1 67 1P1 C33 C33 C 0 1 Y N N 34.129 26.873 20.285 -8.538 2.864 0.027 C33 1P1 68 1P1 C34 C34 C 0 1 Y N N 34.047 25.569 19.766 -9.839 2.407 0.227 C34 1P1 69 1P1 C35 C35 C 0 1 Y N N 34.588 24.800 20.786 -10.640 3.496 0.368 C35 1P1 70 1P1 C36 C36 C 0 1 N N N 35.718 24.924 22.938 -10.402 5.981 0.428 C36 1P1 71 1P1 C37 C37 C 0 1 Y N N 34.852 26.833 21.482 -8.573 4.253 0.062 C37 1P1 72 1P1 C38 C38 C 0 1 N N N 33.097 23.919 18.299 -9.420 0.090 -0.092 C38 1P1 73 1P1 C39 C39 C 0 1 Y N N 31.885 23.726 14.925 -9.477 -3.475 0.195 C39 1P1 74 1P1 C40 C40 C 0 1 Y N N 31.528 22.533 15.418 -10.822 -3.258 0.140 C40 1P1 75 1P1 C41 C41 C 0 1 N N N 31.625 21.279 17.569 -12.310 -1.275 -0.212 C41 1P1 76 1P1 C42 C42 C 0 1 Y N N 32.493 23.619 16.994 -9.774 -1.337 -0.027 C42 1P1 77 1P1 C43 C43 C 0 1 N N N 31.116 23.614 12.648 -7.544 -4.863 0.076 C43 1P1 78 1P1 C44 C44 C 0 1 Y N N 31.003 24.271 11.380 -6.949 -6.203 -0.079 C44 1P1 79 1P1 C45 C45 C 0 1 Y N N 31.359 25.513 9.646 -5.448 -7.771 -0.082 C45 1P1 80 1P1 C46 C46 C 0 1 Y N N 30.394 24.622 9.310 -6.639 -8.354 -0.406 C46 1P1 81 1P1 C47 C47 C 0 1 N N N 29.167 22.759 10.445 -8.976 -7.567 -0.805 C47 1P1 82 1P1 C48 C48 C 0 1 N N N 31.964 26.526 7.540 -3.065 -7.900 0.245 C48 1P1 83 1P1 C49 C49 C 0 1 N N R 34.168 36.967 21.166 1.887 8.852 -0.017 C49 1P1 84 1P1 C50 C50 C 0 1 N N N 32.965 36.168 21.740 0.572 8.111 -0.247 C50 1P1 85 1P1 C51 C51 C 0 1 N N N 33.150 35.598 23.120 -0.556 8.802 0.510 C51 1P1 86 1P1 HN HN H 0 1 N N N 35.207 25.256 8.656 1.945 -9.303 0.654 HN 1P1 87 1P1 H2 H2 H 0 1 N N N 35.417 24.837 10.624 4.705 -5.758 -0.518 H2 1P1 88 1P1 HN2 HN2 H 0 1 N N N 35.700 24.356 13.202 8.243 -6.837 0.699 HN2 1P1 89 1P1 H3 H3 H 0 1 N N N 33.484 21.288 12.148 6.942 -9.117 0.923 H3 1P1 90 1P1 H4 H4 H 0 1 N N N 32.582 21.509 8.378 4.029 -10.395 1.551 H4 1P1 91 1P1 H4A H4A H 0 1 N N N 33.112 20.189 9.474 3.576 -10.486 -0.168 H4A 1P1 92 1P1 H4B H4B H 0 1 N N N 31.659 21.164 9.880 5.209 -10.970 0.349 H4B 1P1 93 1P1 HN4 HN4 H 0 1 N N N 36.789 26.585 17.447 11.206 -0.887 -0.524 HN4 1P1 94 1P1 HN7 HN7 H 0 1 N N N 37.020 30.638 19.657 9.392 5.456 -0.743 HN7 1P1 95 1P1 H8 H8 H 0 1 N N N 36.376 23.018 18.647 11.743 -3.495 -0.418 H8 1P1 96 1P1 H9 H9 H 0 1 N N N 35.080 20.639 15.821 10.696 -6.371 0.628 H9 1P1 97 1P1 H9A H9A H 0 1 N N N 36.330 20.492 17.103 9.699 -6.656 -0.819 H9A 1P1 98 1P1 H9B H9B H 0 1 N N N 34.639 20.914 17.541 11.340 -5.989 -0.987 H9B 1P1 99 1P1 HN10 HN10 H 0 0 N N N 35.147 34.910 19.997 4.354 9.497 -0.080 HN10 1P1 100 1P1 H11 H11 H 0 1 N N N 36.136 25.345 15.050 7.649 -2.301 0.001 H11 1P1 101 1P1 HN11 HN11 H 0 0 N N N 31.503 27.976 5.445 -2.657 -10.197 1.472 HN11 1P1 102 1P1 HN1A HN1A H 0 0 N N N 33.028 28.374 5.018 -0.994 -10.190 1.469 HN1A 1P1 103 1P1 HN12 HN12 H 0 0 N N N 33.090 33.572 22.661 -2.007 9.141 -1.039 HN12 1P1 104 1P1 H14 H14 H 0 1 N N N 39.379 28.609 21.917 11.580 3.988 -0.228 H14 1P1 105 1P1 HN14 HN14 H 0 0 N N N 34.056 29.210 21.438 -8.267 6.801 -0.780 HN14 1P1 106 1P1 H15 H15 H 0 1 N N N 39.207 24.843 20.875 12.548 1.334 1.334 H15 1P1 107 1P1 H15A H15A H 0 0 N N N 40.554 25.992 21.177 12.255 0.230 -0.032 H15A 1P1 108 1P1 H15B H15B H 0 0 N N N 39.291 25.739 22.429 13.054 1.796 -0.309 H15B 1P1 109 1P1 HN16 HN16 H 0 0 N N N 33.149 25.903 17.949 -11.186 0.870 0.589 HN16 1P1 110 1P1 HN19 HN19 H 0 0 N N N 32.062 25.218 13.484 -9.407 -5.495 0.634 HN19 1P1 111 1P1 H20 H20 H 0 1 N N N 38.341 35.604 22.055 6.873 9.395 0.430 H20 1P1 112 1P1 H21 H21 H 0 1 N N N 40.527 34.294 22.572 9.601 7.709 -0.170 H21 1P1 113 1P1 H21A H21A H 0 0 N N N 40.105 32.620 23.071 9.063 8.362 1.396 H21A 1P1 114 1P1 H21B H21B H 0 0 N N N 40.815 32.922 21.449 9.341 6.613 1.209 H21B 1P1 115 1P1 HN22 HN22 H 0 0 N N N 32.413 27.244 9.349 -4.270 -9.455 -0.159 HN22 1P1 116 1P1 H23 H23 H 0 1 N N N 32.865 28.423 7.475 -1.857 -9.410 -0.657 H23 1P1 117 1P1 HN23 HN23 H 0 0 N N N 33.214 38.722 21.554 2.821 9.782 1.566 HN23 1P1 118 1P1 HN2A HN2A H 0 0 N N N 34.319 38.313 22.684 1.161 9.797 1.664 HN2A 1P1 119 1P1 H24 H24 H 0 1 N N N 34.871 27.544 5.991 -0.799 -6.925 -0.150 H24 1P1 120 1P1 H24A H24A H 0 0 N N N 34.851 27.345 7.796 -0.152 -7.864 1.216 H24A 1P1 121 1P1 H25 H25 H 0 1 N N N 35.566 25.380 6.175 0.553 -7.972 -1.625 H25 1P1 122 1P1 H25A H25A H 0 0 N N N 33.779 25.136 6.077 0.137 -9.573 -0.981 H25A 1P1 123 1P1 H28 H28 H 0 1 N N N 33.488 31.596 22.219 -4.712 5.767 0.397 H28 1P1 124 1P1 H29 H29 H 0 1 N N N 37.062 29.813 23.749 -6.988 9.099 -1.053 H29 1P1 125 1P1 H30 H30 H 0 1 N N N 37.061 33.517 24.959 -4.561 10.851 0.242 H30 1P1 126 1P1 H30A H30A H 0 0 N N N 37.432 31.927 25.708 -3.380 10.268 -0.955 H30A 1P1 127 1P1 H30B H30B H 0 0 N N N 38.275 32.429 24.203 -5.015 10.741 -1.476 H30B 1P1 128 1P1 H33 H33 H 0 1 N N N 33.705 27.758 19.835 -7.644 2.275 -0.124 H33 1P1 129 1P1 H35 H35 H 0 1 N N N 34.565 23.720 20.792 -11.709 3.475 0.519 H35 1P1 130 1P1 H36 H36 H 0 1 N N N 36.105 25.724 23.587 -10.267 6.316 1.456 H36 1P1 131 1P1 H36A H36A H 0 0 N N N 34.951 24.351 23.480 -9.869 6.652 -0.246 H36A 1P1 132 1P1 H36B H36B H 0 0 N N N 36.542 24.254 22.651 -11.464 5.985 0.180 H36B 1P1 133 1P1 H40 H40 H 0 1 N N N 30.988 21.771 14.876 -11.602 -4.001 0.217 H40 1P1 134 1P1 H41 H41 H 0 1 N N N 32.085 21.441 18.555 -12.714 -0.996 0.761 H41 1P1 135 1P1 H41A H41A H 0 0 N N N 30.534 21.192 17.683 -12.197 -0.382 -0.828 H41A 1P1 136 1P1 H41B H41B H 0 0 N N N 32.022 20.353 17.127 -12.991 -1.970 -0.702 H41B 1P1 137 1P1 H46 H46 H 0 1 N N N 29.878 24.562 8.363 -6.814 -9.401 -0.607 H46 1P1 138 1P1 H47 H47 H 0 1 N N N 28.693 22.641 9.459 -9.070 -7.536 -1.891 H47 1P1 139 1P1 H47A H47A H 0 0 N N N 29.640 21.811 10.740 -9.313 -8.537 -0.439 H47A 1P1 140 1P1 H47B H47B H 0 0 N N N 28.404 23.035 11.188 -9.589 -6.780 -0.365 H47B 1P1 141 1P1 H49 H49 H 0 1 N N N 34.041 36.941 20.074 1.915 9.738 -0.649 H49 1P1 142 1P1 H50 H50 H 0 1 N N N 32.105 36.853 21.781 0.341 8.105 -1.312 H50 1P1 143 1P1 H50A H50A H 0 0 N N N 32.777 35.325 21.059 0.668 7.084 0.106 H50A 1P1 144 1P1 H51 H51 H 0 1 N N N 32.173 35.597 23.625 -0.331 9.866 0.610 H51 1P1 145 1P1 H51A H51A H 0 0 N N N 33.867 36.233 23.661 -0.650 8.361 1.502 H51A 1P1 146 # # 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 1P1 C N SING N N 1 1P1 C O DOUB N N 2 1P1 C C5 SING N N 3 1P1 N C25 SING N N 4 1P1 C1 C2 SING Y N 5 1P1 C1 N2 SING N N 6 1P1 C1 C3 DOUB Y N 7 1P1 N1 C3 SING Y N 8 1P1 N1 C4 SING N N 9 1P1 N1 C5 SING Y N 10 1P1 O1 C6 DOUB N N 11 1P1 C2 C5 DOUB Y N 12 1P1 N2 C6 SING N N 13 1P1 O2 C12 DOUB N N 14 1P1 N3 C8 SING Y N 15 1P1 N3 C9 SING N N 16 1P1 N3 C10 SING Y N 17 1P1 O3 C17 DOUB N N 18 1P1 N4 C7 SING N N 19 1P1 N4 C12 SING N N 20 1P1 O4 C22 DOUB N N 21 1P1 N5 C14 SING Y N 22 1P1 N5 C15 SING N N 23 1P1 N5 C16 SING Y N 24 1P1 O5 C26 DOUB N N 25 1P1 C6 C10 SING N N 26 1P1 N6 C13 SING Y N 27 1P1 N6 C16 DOUB Y N 28 1P1 O6 C32 DOUB N N 29 1P1 C7 C8 DOUB Y N 30 1P1 C7 C11 SING Y N 31 1P1 N7 C13 SING N N 32 1P1 N7 C17 SING N N 33 1P1 O7 C38 DOUB N N 34 1P1 N8 C18 SING Y N 35 1P1 N8 C20 SING Y N 36 1P1 N8 C21 SING N N 37 1P1 O8 C43 DOUB N N 38 1P1 N9 C18 DOUB Y N 39 1P1 N9 C19 SING Y N 40 1P1 O9 C48 DOUB N N 41 1P1 C10 C11 DOUB Y N 42 1P1 N10 C19 SING N N 43 1P1 N10 C22 SING N N 44 1P1 N11 C23 SING N N 45 1P1 C12 C16 SING N N 46 1P1 N12 C26 SING N N 47 1P1 N12 C51 SING N N 48 1P1 C13 C14 DOUB Y N 49 1P1 N13 C29 SING Y N 50 1P1 N13 C30 SING N N 51 1P1 N13 C31 SING Y N 52 1P1 N14 C27 SING N N 53 1P1 N14 C32 SING N N 54 1P1 N15 C35 SING Y N 55 1P1 N15 C36 SING N N 56 1P1 N15 C37 SING Y N 57 1P1 N16 C34 SING N N 58 1P1 N16 C38 SING N N 59 1P1 C17 C18 SING N N 60 1P1 N17 C40 SING Y N 61 1P1 N17 C41 SING N N 62 1P1 N17 C42 SING Y N 63 1P1 N18 C39 SING Y N 64 1P1 N18 C42 DOUB Y N 65 1P1 C19 C20 DOUB Y N 66 1P1 N19 C39 SING N N 67 1P1 N19 C43 SING N N 68 1P1 N20 C44 SING Y N 69 1P1 N20 C46 SING Y N 70 1P1 N20 C47 SING N N 71 1P1 N21 C44 DOUB Y N 72 1P1 N21 C45 SING Y N 73 1P1 C22 C49 SING N N 74 1P1 N22 C45 SING N N 75 1P1 N22 C48 SING N N 76 1P1 C23 C24 SING N N 77 1P1 C23 C48 SING N N 78 1P1 N23 C49 SING N N 79 1P1 C24 C25 SING N N 80 1P1 C26 C31 SING N N 81 1P1 C27 C28 SING Y N 82 1P1 C27 C29 DOUB Y N 83 1P1 C28 C31 DOUB Y N 84 1P1 C32 C37 SING N N 85 1P1 C33 C34 SING Y N 86 1P1 C33 C37 DOUB Y N 87 1P1 C34 C35 DOUB Y N 88 1P1 C38 C42 SING N N 89 1P1 C39 C40 DOUB Y N 90 1P1 C43 C44 SING N N 91 1P1 C45 C46 DOUB Y N 92 1P1 C49 C50 SING N N 93 1P1 C50 C51 SING N N 94 1P1 N HN SING N N 95 1P1 C2 H2 SING N N 96 1P1 N2 HN2 SING N N 97 1P1 C3 H3 SING N N 98 1P1 C4 H4 SING N N 99 1P1 C4 H4A SING N N 100 1P1 C4 H4B SING N N 101 1P1 N4 HN4 SING N N 102 1P1 N7 HN7 SING N N 103 1P1 C8 H8 SING N N 104 1P1 C9 H9 SING N N 105 1P1 C9 H9A SING N N 106 1P1 C9 H9B SING N N 107 1P1 N10 HN10 SING N N 108 1P1 C11 H11 SING N N 109 1P1 N11 HN11 SING N N 110 1P1 N11 HN1A SING N N 111 1P1 N12 HN12 SING N N 112 1P1 C14 H14 SING N N 113 1P1 N14 HN14 SING N N 114 1P1 C15 H15 SING N N 115 1P1 C15 H15A SING N N 116 1P1 C15 H15B SING N N 117 1P1 N16 HN16 SING N N 118 1P1 N19 HN19 SING N N 119 1P1 C20 H20 SING N N 120 1P1 C21 H21 SING N N 121 1P1 C21 H21A SING N N 122 1P1 C21 H21B SING N N 123 1P1 N22 HN22 SING N N 124 1P1 C23 H23 SING N N 125 1P1 N23 HN23 SING N N 126 1P1 N23 HN2A SING N N 127 1P1 C24 H24 SING N N 128 1P1 C24 H24A SING N N 129 1P1 C25 H25 SING N N 130 1P1 C25 H25A SING N N 131 1P1 C28 H28 SING N N 132 1P1 C29 H29 SING N N 133 1P1 C30 H30 SING N N 134 1P1 C30 H30A SING N N 135 1P1 C30 H30B SING N N 136 1P1 C33 H33 SING N N 137 1P1 C35 H35 SING N N 138 1P1 C36 H36 SING N N 139 1P1 C36 H36A SING N N 140 1P1 C36 H36B SING N N 141 1P1 C40 H40 SING N N 142 1P1 C41 H41 SING N N 143 1P1 C41 H41A SING N N 144 1P1 C41 H41B SING N N 145 1P1 C46 H46 SING N N 146 1P1 C47 H47 SING N N 147 1P1 C47 H47A SING N N 148 1P1 C47 H47B SING N N 149 1P1 C49 H49 SING N N 150 1P1 C50 H50 SING N N 151 1P1 C50 H50A SING N N 152 1P1 C51 H51 SING N N 153 1P1 C51 H51A SING N N 154 # # 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 1P1 SMILES ACDLabs 11.02 "O=C8Nc1nc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)NCCC(N)C(=O)Nc4nc(n(c4)C)C(=O)Nc5nc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)NCCC(N)C(=O)Nc9nc8n(c9)C" 1P1 SMILES_CANONICAL CACTVS 3.352 "Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)c5nc(NC(=O)[C@H](N)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nc(NC(=O)[C@H](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C" 1P1 SMILES CACTVS 3.352 "Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)c5nc(NC(=O)[CH](N)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nc(NC(=O)[CH](N)CCNC(=O)c1c2)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C" 1P1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cc2cc1C(=O)NCC[C@H](C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)NCC[C@H](C(=O)Nc7cn(c(n7)C(=O)Nc8cn(c(n8)C(=O)Nc9cc(n(c9)C)C(=O)N2)C)C)N)C)C)N" 1P1 SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cc2cc1C(=O)NCCC(C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)NCCC(C(=O)Nc7cn(c(n7)C(=O)Nc8cn(c(n8)C(=O)Nc9cc(n(c9)C)C(=O)N2)C)C)N)C)C)N" 1P1 InChI InChI 1.03 "InChI=1S/C52H60N24O10/c1-69-17-25-13-31(69)45(79)55-11-9-29(53)43(77)65-35-21-75(7)41(61-35)51(85)68-38-24-74(6)40(64-38)50(84)60-28-16-34(72(4)20-28)48(82)58-26-14-32(70(2)18-26)46(80)56-12-10-30(54)44(78)66-36-22-76(8)42(62-36)52(86)67-37-23-73(5)39(63-37)49(83)59-27-15-33(47(81)57-25)71(3)19-27/h13-24,29-30H,9-12,53-54H2,1-8H3,(H,55,79)(H,56,80)(H,57,81)(H,58,82)(H,59,83)(H,60,84)(H,65,77)(H,66,78)(H,67,86)(H,68,85)/t29-,30-/m1/s1" 1P1 InChIKey InChI 1.03 STJWWABWCFNOIH-LOYHVIPDSA-N # _pdbx_chem_comp_identifier.comp_id 1P1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 11.02 _pdbx_chem_comp_identifier.identifier "(22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octamethyl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,60,61,64,65-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,50,55-decone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1P1 "Create component" 2009-07-10 RCSB 1P1 "Modify aromatic_flag" 2011-06-04 RCSB 1P1 "Modify descriptor" 2011-06-04 RCSB 1P1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1P1 _pdbx_chem_comp_synonyms.name "Cyclic Polyamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##