data_CWN # _chem_comp.id CWN _chem_comp.name "NtMe polyamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C58 H71 N20 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-12-11 _chem_comp.pdbx_modified_date 2017-12-15 _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 1240.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWN _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 5ODF _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 CWN C31 C1 C 0 1 N N N 29.266 26.453 33.527 -8.329 3.591 0.278 C31 CWN 1 CWN C32 C2 C 0 1 Y N N 30.372 27.091 32.763 -7.158 4.469 0.179 C32 CWN 2 CWN C33 C3 C 0 1 Y N N 30.393 27.697 31.523 -5.838 4.071 0.216 C33 CWN 3 CWN C34 C4 C 0 1 Y N N 31.657 28.333 31.391 -5.056 5.227 0.083 C34 CWN 4 CWN C35 C5 C 0 1 Y N N 32.419 28.015 32.486 -5.899 6.288 -0.030 C35 CWN 5 CWN O31 O1 O 0 1 N N N 29.327 26.292 34.740 -9.447 4.070 0.328 O31 CWN 6 CWN O21 O2 O 0 1 N N N 23.132 23.154 34.281 -13.444 -0.447 0.287 O21 CWN 7 CWN C21 C6 C 0 1 N N N 23.963 23.326 33.399 -12.870 0.622 0.191 C21 CWN 8 CWN O11 O3 O 0 1 N N N 19.812 19.629 29.079 -19.335 0.497 -0.624 O11 CWN 9 CWN C03 C7 C 0 1 N N N 21.546 16.867 20.829 -21.717 -9.159 -0.221 C03 CWN 10 CWN C04 C8 C 0 1 N N N 21.610 17.580 22.187 -20.526 -8.220 -0.021 C04 CWN 11 CWN C05 C9 C 0 1 N N N 20.642 18.770 22.281 -20.960 -6.780 -0.300 C05 CWN 12 CWN N02 N1 N 0 1 N N N 20.928 19.533 23.499 -19.819 -5.880 -0.109 N02 CWN 13 CWN N01 N2 N 1 1 N N N 22.542 15.716 20.725 -21.300 -10.542 0.047 N01 CWN 14 CWN C01 C10 C 0 1 N N N 22.692 15.300 19.263 -20.931 -10.677 1.462 C01 CWN 15 CWN C02 C11 C 0 1 N N N 22.059 14.512 21.533 -22.409 -11.456 -0.260 C02 CWN 16 CWN C11 C12 C 0 1 N N N 20.986 19.946 29.177 -18.235 0.036 -0.383 C11 CWN 17 CWN N03 N3 N 0 1 N N N 21.850 19.789 28.118 -18.087 -1.290 -0.191 N03 CWN 18 CWN C14 C13 C 0 1 Y N N 22.824 21.871 31.743 -14.979 1.697 -0.108 C14 CWN 19 CWN N11 N4 N 0 1 Y N N 20.856 20.854 31.535 -17.088 2.297 -0.379 N11 CWN 20 CWN C13 C14 C 0 1 Y N N 22.827 21.164 30.522 -15.758 0.531 -0.133 C13 CWN 21 CWN N12 N5 N 0 1 N N N 23.867 22.685 32.175 -13.582 1.757 0.045 N12 CWN 22 CWN C15 C15 C 0 1 Y N N 21.623 21.656 32.372 -15.815 2.757 -0.263 C15 CWN 23 CWN N21 N6 N 0 1 Y N N 25.465 24.793 34.793 -10.555 -0.405 0.278 N21 CWN 24 CWN O41 O4 O 0 1 N N N 33.916 30.084 31.308 -3.499 3.078 0.313 O41 CWN 25 CWN CM1 C16 C 0 1 N N N 19.498 20.408 31.873 -18.282 3.126 -0.561 CM1 CWN 26 CWN N22 N7 N 0 1 N N N 28.166 26.029 32.797 -8.168 2.253 0.309 N22 CWN 27 CWN O91 O5 O 0 1 N N N 34.617 33.362 25.108 3.109 4.206 0.169 O91 CWN 28 CWN C12 C17 C 0 1 Y N N 21.586 20.597 30.368 -17.070 0.924 -0.300 C12 CWN 29 CWN N31 N8 N 0 1 Y N N 31.634 27.262 33.338 -7.179 5.836 0.027 N31 CWN 30 CWN O51 O6 O 0 1 N N N 33.487 35.942 27.479 9.005 7.673 -0.122 O51 CWN 31 CWN O61 O7 O 0 1 N N N 31.567 31.990 33.117 10.359 1.817 0.389 O61 CWN 32 CWN C24 C18 C 0 1 Y N N 27.010 25.465 33.341 -9.292 1.409 0.287 C24 CWN 33 CWN N32 N9 N 0 1 N N N 32.047 29.177 30.349 -3.651 5.281 0.069 N32 CWN 34 CWN O71 O8 O 0 1 N N N 25.652 29.021 34.984 16.003 -0.221 -0.267 O71 CWN 35 CWN C25 C19 C 0 1 Y N N 26.600 25.574 34.643 -9.275 0.050 0.313 C25 CWN 36 CWN N41 N10 N 0 1 Y N N 34.619 31.457 28.889 -0.620 3.132 0.292 N41 CWN 37 CWN O81 O9 O 0 1 N N N 20.166 25.313 32.566 17.308 -6.105 -0.082 O81 CWN 38 CWN CM2 C20 C 0 1 N N N 24.805 24.592 36.092 -10.962 -1.812 0.292 CM2 CWN 39 CWN N42 N11 N 0 1 Y N N 32.615 30.919 28.005 -0.732 5.293 0.052 N42 CWN 40 CWN C22 C21 C 0 1 Y N N 25.149 24.212 33.561 -11.406 0.676 0.234 C22 CWN 41 CWN N43 N12 N 0 1 N N N 32.826 32.226 25.965 1.638 5.857 -0.008 N43 CWN 42 CWN C23 C22 C 0 1 Y N N 26.095 24.631 32.651 -10.633 1.818 0.237 C23 CWN 43 CWN N91 N13 N 0 1 N N N 31.541 35.081 26.706 7.811 5.803 -0.010 N91 CWN 44 CWN N51 N14 N 0 1 Y N N 33.132 34.389 29.977 11.504 6.232 -0.285 N51 CWN 45 CWN N52 N15 N 0 1 N N N 30.511 32.212 31.116 12.330 2.769 0.003 N52 CWN 46 CWN CM3 C23 C 0 1 N N N 32.134 26.737 34.617 -8.382 6.667 -0.063 CM3 CWN 47 CWN N61 N16 N 0 1 Y N N 29.527 30.197 34.100 11.463 -0.849 0.239 N61 CWN 48 CWN N62 N17 N 0 1 N N N 26.435 28.914 32.849 14.805 -2.079 -0.045 N62 CWN 49 CWN C41 C24 C 0 1 N N N 33.178 29.995 30.331 -2.932 4.147 0.191 C41 CWN 50 CWN N71 N18 N 0 1 Y N N 23.242 27.610 34.297 18.507 -1.656 -0.144 N71 CWN 51 CWN C42 C25 C 0 1 Y N N 33.419 30.768 29.059 -1.461 4.202 0.177 C42 CWN 52 CWN C43 C26 C 0 1 Y N N 33.313 31.733 27.147 0.560 4.965 0.091 C43 CWN 53 CWN N72 N19 N 0 1 N N N 22.168 25.650 31.510 19.308 -5.137 -0.099 N72 CWN 54 CWN C44 C27 C 0 1 Y N N 34.535 32.066 27.664 0.652 3.614 0.237 C44 CWN 55 CWN CM4 C28 C 0 1 N N N 35.806 31.525 29.753 -1.013 1.730 0.450 CM4 CWN 56 CWN C91 C29 C 0 1 N N N 33.423 33.110 25.096 2.903 5.394 0.041 C91 CWN 57 CWN C08 C30 C 0 1 N N N 21.450 19.145 26.859 -19.228 -2.189 -0.382 C08 CWN 58 CWN C51 C31 C 0 1 N N N 32.511 35.237 27.671 8.987 6.457 -0.083 C51 CWN 59 CWN C54 C32 C 0 1 Y N N 31.398 33.079 30.480 11.747 4.046 -0.077 C54 CWN 60 CWN C53 C33 C 0 1 Y N N 31.157 33.665 29.219 10.379 4.338 0.019 C53 CWN 61 CWN C55 C34 C 0 1 Y N N 32.619 33.517 30.936 12.408 5.219 -0.264 C55 CWN 62 CWN CM5 C35 C 0 1 N N N 34.422 35.080 30.115 11.816 7.652 -0.465 CM5 CWN 63 CWN C52 C36 C 0 1 Y N N 32.239 34.455 28.905 10.245 5.704 -0.115 C52 CWN 64 CWN C61 C37 C 0 1 N N N 30.633 31.679 32.389 11.553 1.684 0.192 C61 CWN 65 CWN C63 C38 C 0 1 Y N N 28.427 30.279 32.154 13.489 0.049 0.046 C63 CWN 66 CWN C64 C39 C 0 1 Y N N 27.672 29.520 33.082 13.607 -1.348 0.052 C64 CWN 67 CWN C65 C40 C 0 1 Y N N 28.350 29.487 34.270 12.358 -1.869 0.176 C65 CWN 68 CWN CM6 C41 C 0 1 N N N 30.562 30.271 35.139 10.011 -0.994 0.374 CM6 CWN 69 CWN C62 C42 C 0 1 Y N N 29.542 30.755 32.816 12.146 0.343 0.160 C62 CWN 70 CWN C71 C43 C 0 1 N N N 25.507 28.615 33.838 15.982 -1.433 -0.155 C71 CWN 71 CWN C74 C44 C 0 1 Y N N 22.798 26.466 32.448 18.733 -3.853 -0.115 C74 CWN 72 CWN C75 C45 C 0 1 Y N N 22.309 26.795 33.681 19.407 -2.674 -0.131 C75 CWN 73 CWN CM7 C46 C 0 1 N N N 23.030 28.166 35.638 18.833 -0.228 -0.164 CM7 CWN 74 CWN C72 C47 C 0 1 Y N N 24.324 27.804 33.429 17.239 -2.189 -0.140 C72 CWN 75 CWN C81 C48 C 0 1 N N N 20.900 25.085 31.611 18.519 -6.229 -0.083 C81 CWN 76 CWN C92 C49 C 0 1 N N N 32.480 33.813 24.116 4.061 6.352 -0.065 C92 CWN 77 CWN C93 C50 C 0 1 N N N 32.452 35.346 24.335 5.376 5.575 0.018 C93 CWN 78 CWN C94 C51 C 0 1 N N N 31.498 35.837 25.446 6.552 6.548 -0.089 C94 CWN 79 CWN C73 C52 C 0 1 Y N N 24.066 27.082 32.286 17.361 -3.562 -0.120 C73 CWN 80 CWN C07 C53 C 0 1 N N N 20.840 20.148 25.864 -18.794 -3.629 -0.104 C07 CWN 81 CWN C06 C54 C 0 1 N N N 20.226 19.429 24.673 -19.967 -4.554 -0.300 C06 CWN 82 CWN O01 O10 O 0 1 N N N 19.194 18.778 24.754 -21.044 -4.106 -0.631 O01 CWN 83 CWN C82 C55 C 0 1 Y N N 20.499 24.225 30.447 19.121 -7.573 -0.067 C82 CWN 84 CWN C84 C56 C 0 1 Y N N 19.221 23.717 30.280 18.390 -8.710 -0.050 C84 CWN 85 CWN CM8 C57 C 0 1 N N N 18.059 23.919 31.223 16.885 -8.786 -0.046 CM8 CWN 86 CWN S81 S1 S 0 1 Y N N 19.025 22.844 28.787 19.452 -10.049 -0.036 S81 CWN 87 CWN C83 C58 C 0 1 Y N N 20.717 23.142 28.498 20.811 -9.014 -0.052 C83 CWN 88 CWN N81 N20 N 0 1 Y N N 21.352 23.867 29.407 20.440 -7.782 -0.072 N81 CWN 89 CWN H33 H1 H 0 1 N N N 29.599 27.689 30.791 -5.475 3.060 0.327 H33 CWN 90 CWN H35 H2 H 0 1 N N N 33.447 28.301 32.652 -5.601 7.319 -0.146 H35 CWN 91 CWN H031 H3 H 0 0 N N N 21.767 17.597 20.037 -22.517 -8.882 0.465 H031 CWN 92 CWN H032 H4 H 0 0 N N N 20.531 16.468 20.688 -22.074 -9.080 -1.247 H032 CWN 93 CWN H042 H5 H 0 0 N N N 21.356 16.857 22.976 -20.168 -8.300 1.005 H042 CWN 94 CWN H041 H6 H 0 0 N N N 22.635 17.948 22.343 -19.725 -8.498 -0.707 H041 CWN 95 CWN H052 H7 H 0 0 N N N 20.771 19.419 21.402 -21.317 -6.700 -1.326 H052 CWN 96 CWN H051 H8 H 0 0 N N N 19.607 18.400 22.314 -21.760 -6.502 0.386 H051 CWN 97 CWN HN02 H9 H 0 0 N N N 21.692 20.178 23.472 -18.958 -6.239 0.155 HN02 CWN 98 CWN HN01 H10 H 0 0 N N N 23.430 16.014 21.076 -20.506 -10.772 -0.531 HN01 CWN 99 CWN H004 H11 H 0 0 N N N 23.410 14.470 19.189 -20.622 -11.704 1.661 H004 CWN 100 CWN H005 H12 H 0 0 N N N 21.716 14.976 18.872 -20.109 -10.000 1.690 H005 CWN 101 CWN H006 H13 H 0 0 N N N 23.057 16.154 18.674 -21.790 -10.429 2.087 H006 CWN 102 CWN H001 H14 H 0 0 N N N 21.947 14.799 22.589 -22.683 -11.356 -1.310 H001 CWN 103 CWN H002 H15 H 0 0 N N N 21.089 14.173 21.141 -22.100 -12.482 -0.061 H002 CWN 104 CWN H003 H16 H 0 0 N N N 22.793 13.697 21.451 -23.267 -11.208 0.365 H003 CWN 105 CWN HN03 H17 H 0 0 N N N 22.787 20.126 28.208 -17.225 -1.648 0.073 HN03 CWN 106 CWN H13 H18 H 0 1 N N N 23.655 21.083 29.833 -15.399 -0.483 -0.039 H13 CWN 107 CWN HN1 H19 H 0 1 N N N 24.624 22.821 31.536 -13.131 2.616 0.045 HN1 CWN 108 CWN H15 H20 H 0 1 N N N 21.329 22.039 33.338 -15.516 3.795 -0.290 H15 CWN 109 CWN H112 H21 H 0 0 N N N 19.225 20.786 32.869 -18.517 3.197 -1.623 H112 CWN 110 CWN H111 H22 H 0 0 N N N 18.789 20.795 31.127 -19.122 2.675 -0.032 H111 CWN 111 CWN H113 H23 H 0 0 N N N 19.463 19.309 31.876 -18.096 4.124 -0.163 H113 CWN 112 CWN HN2 H24 H 0 1 N N N 28.203 26.135 31.803 -7.276 1.873 0.347 HN2 CWN 113 CWN HN3 H25 H 0 1 N N N 31.461 29.197 29.539 -3.198 6.133 -0.028 HN3 CWN 114 CWN H25 H26 H 0 1 N N N 27.075 26.162 35.414 -8.389 -0.567 0.356 H25 CWN 115 CWN H223 H27 H 0 0 N N N 25.306 25.203 36.857 -11.186 -2.116 1.315 H223 CWN 116 CWN H222 H28 H 0 0 N N N 23.749 24.892 36.017 -11.849 -1.940 -0.327 H222 CWN 117 CWN H221 H29 H 0 0 N N N 24.865 23.530 36.373 -10.153 -2.428 -0.101 H221 CWN 118 CWN HN4 H30 H 0 1 N N N 31.918 31.901 25.699 1.474 6.808 -0.111 HN4 CWN 119 CWN H23 H31 H 0 1 N N N 26.132 24.371 31.603 -10.992 2.836 0.206 H23 CWN 120 CWN HN9 H32 H 0 1 N N N 30.819 34.410 26.873 7.798 4.838 0.094 HN9 CWN 121 CWN HN5 H33 H 0 1 N N N 29.699 31.946 30.597 13.292 2.669 -0.078 HN5 CWN 122 CWN H332 H34 H 0 0 N N N 31.335 26.172 35.119 -8.631 7.056 0.924 H332 CWN 123 CWN H331 H35 H 0 0 N N N 32.991 26.073 34.431 -8.200 7.497 -0.746 H331 CWN 124 CWN H333 H36 H 0 0 N N N 32.450 27.573 35.258 -9.212 6.065 -0.436 H333 CWN 125 CWN HN6 H37 H 0 1 N N N 26.202 28.679 31.905 14.784 -3.049 -0.032 HN6 CWN 126 CWN HN7 H38 H 0 1 N N N 22.682 25.449 30.676 20.273 -5.236 -0.100 HN7 CWN 127 CWN H44 H39 H 0 1 N N N 35.286 32.687 27.198 1.562 3.036 0.302 H44 CWN 128 CWN H443 H40 H 0 0 N N N 35.621 30.956 30.676 -1.116 1.268 -0.532 H443 CWN 129 CWN H442 H41 H 0 0 N N N 36.669 31.095 29.224 -0.250 1.201 1.022 H442 CWN 130 CWN H441 H42 H 0 0 N N N 36.016 32.575 30.005 -1.964 1.676 0.979 H441 CWN 131 CWN H081 H43 H 0 0 N N N 20.705 18.367 27.080 -20.028 -1.911 0.304 H081 CWN 132 CWN H082 H44 H 0 0 N N N 22.337 18.684 26.399 -19.585 -2.109 -1.409 H082 CWN 133 CWN H53 H45 H 0 1 N N N 30.278 33.519 28.608 9.580 3.626 0.170 H53 CWN 134 CWN H55 H46 H 0 1 N N N 33.093 33.237 31.865 13.477 5.327 -0.378 H55 CWN 135 CWN H553 H47 H 0 0 N N N 34.879 34.815 31.080 11.708 7.918 -1.517 H553 CWN 136 CWN H551 H48 H 0 0 N N N 35.090 34.775 29.296 11.133 8.254 0.134 H551 CWN 137 CWN H552 H49 H 0 0 N N N 34.262 36.167 30.072 12.842 7.842 -0.147 H552 CWN 138 CWN H63 H50 H 0 1 N N N 28.176 30.454 31.118 14.296 0.761 -0.036 H63 CWN 139 CWN H65 H51 H 0 1 N N N 28.026 28.996 35.176 12.117 -2.921 0.217 H65 CWN 140 CWN H663 H52 H 0 0 N N N 30.227 29.721 36.031 9.736 -0.919 1.426 H663 CWN 141 CWN H661 H53 H 0 0 N N N 31.493 29.824 34.761 9.513 -0.204 -0.188 H661 CWN 142 CWN H662 H54 H 0 0 N N N 30.741 31.324 35.404 9.705 -1.965 -0.014 H662 CWN 143 CWN H75 H55 H 0 1 N N N 21.365 26.477 34.099 20.482 -2.563 -0.135 H75 CWN 144 CWN H771 H56 H 0 0 N N N 22.070 27.806 36.037 18.996 0.093 -1.193 H771 CWN 145 CWN H773 H57 H 0 0 N N N 23.847 27.845 36.301 18.008 0.340 0.268 H773 CWN 146 CWN H772 H58 H 0 0 N N N 23.014 29.264 35.581 19.738 -0.053 0.418 H772 CWN 147 CWN H921 H59 H 0 0 N N N 31.464 33.416 24.255 4.010 6.880 -1.017 H921 CWN 148 CWN H922 H60 H 0 0 N N N 32.817 33.607 23.089 4.013 7.072 0.752 H922 CWN 149 CWN H932 H61 H 0 0 N N N 33.471 35.671 24.594 5.427 5.047 0.970 H932 CWN 150 CWN H931 H62 H 0 0 N N N 32.145 35.819 23.390 5.424 4.855 -0.799 H931 CWN 151 CWN H942 H63 H 0 0 N N N 31.752 36.883 25.671 6.504 7.267 0.728 H942 CWN 152 CWN H943 H64 H 0 0 N N N 30.471 35.785 25.056 6.501 7.075 -1.042 H943 CWN 153 CWN H73 H65 H 0 1 N N N 24.711 26.999 31.424 16.553 -4.279 -0.109 H73 CWN 154 CWN H072 H66 H 0 0 N N N 21.629 20.826 25.507 -17.993 -3.907 -0.790 H072 CWN 155 CWN H071 H67 H 0 0 N N N 20.059 20.731 26.374 -18.436 -3.709 0.923 H071 CWN 156 CWN H883 H68 H 0 0 N N N 17.159 23.445 30.804 16.520 -8.817 -1.073 H883 CWN 157 CWN H881 H69 H 0 0 N N N 18.294 23.464 32.197 16.567 -9.686 0.480 H881 CWN 158 CWN H882 H70 H 0 0 N N N 17.877 24.996 31.356 16.478 -7.908 0.457 H882 CWN 159 CWN H83 H71 H 0 1 N N N 21.221 22.756 27.624 21.838 -9.347 -0.050 H83 CWN 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 CWN C01 N01 SING N N 1 CWN N01 C03 SING N N 2 CWN N01 C02 SING N N 3 CWN C03 C04 SING N N 4 CWN C04 C05 SING N N 5 CWN C05 N02 SING N N 6 CWN N02 C06 SING N N 7 CWN C92 C93 SING N N 8 CWN C92 C91 SING N N 9 CWN C93 C94 SING N N 10 CWN C06 O01 DOUB N N 11 CWN C06 C07 SING N N 12 CWN C91 O91 DOUB N N 13 CWN C91 N43 SING N N 14 CWN C94 N91 SING N N 15 CWN C07 C08 SING N N 16 CWN N43 C43 SING N N 17 CWN N91 C51 SING N N 18 CWN C08 N03 SING N N 19 CWN C43 C44 DOUB Y N 20 CWN C43 N42 SING Y N 21 CWN O51 C51 DOUB N N 22 CWN C44 N41 SING Y N 23 CWN C51 C52 SING N N 24 CWN N42 C42 DOUB Y N 25 CWN N03 C11 SING N N 26 CWN C83 S81 SING Y N 27 CWN C83 N81 DOUB Y N 28 CWN S81 C84 SING Y N 29 CWN N41 C42 SING Y N 30 CWN N41 CM4 SING N N 31 CWN C52 C53 DOUB Y N 32 CWN C52 N51 SING Y N 33 CWN C42 C41 SING N N 34 CWN O11 C11 DOUB N N 35 CWN C11 C12 SING N N 36 CWN C53 C54 SING Y N 37 CWN N81 C82 SING Y N 38 CWN N51 CM5 SING N N 39 CWN N51 C55 SING Y N 40 CWN C84 C82 DOUB Y N 41 CWN C84 CM8 SING N N 42 CWN C41 N32 SING N N 43 CWN C41 O41 DOUB N N 44 CWN N32 C34 SING N N 45 CWN C12 C13 DOUB Y N 46 CWN C12 N11 SING Y N 47 CWN C82 C81 SING N N 48 CWN C54 C55 DOUB Y N 49 CWN C54 N52 SING N N 50 CWN C13 C14 SING Y N 51 CWN N52 C61 SING N N 52 CWN C34 C33 SING Y N 53 CWN C34 C35 DOUB Y N 54 CWN N72 C81 SING N N 55 CWN N72 C74 SING N N 56 CWN C33 C32 DOUB Y N 57 CWN N11 CM1 SING N N 58 CWN N11 C15 SING Y N 59 CWN C81 O81 DOUB N N 60 CWN C14 N12 SING N N 61 CWN C14 C15 DOUB Y N 62 CWN C63 C62 DOUB Y N 63 CWN C63 C64 SING Y N 64 CWN N12 C21 SING N N 65 CWN C73 C74 SING Y N 66 CWN C73 C72 DOUB Y N 67 CWN C61 C62 SING N N 68 CWN C61 O61 DOUB N N 69 CWN C74 C75 DOUB Y N 70 CWN C35 N31 SING Y N 71 CWN C23 C24 SING Y N 72 CWN C23 C22 DOUB Y N 73 CWN C32 N31 SING Y N 74 CWN C32 C31 SING N N 75 CWN N22 C24 SING N N 76 CWN N22 C31 SING N N 77 CWN C62 N61 SING Y N 78 CWN N62 C64 SING N N 79 CWN N62 C71 SING N N 80 CWN C64 C65 DOUB Y N 81 CWN N31 CM3 SING N N 82 CWN C24 C25 DOUB Y N 83 CWN C21 C22 SING N N 84 CWN C21 O21 DOUB N N 85 CWN C72 C71 SING N N 86 CWN C72 N71 SING Y N 87 CWN C31 O31 DOUB N N 88 CWN C22 N21 SING Y N 89 CWN C75 N71 SING Y N 90 CWN C71 O71 DOUB N N 91 CWN N61 C65 SING Y N 92 CWN N61 CM6 SING N N 93 CWN N71 CM7 SING N N 94 CWN C25 N21 SING Y N 95 CWN N21 CM2 SING N N 96 CWN C33 H33 SING N N 97 CWN C35 H35 SING N N 98 CWN C03 H031 SING N N 99 CWN C03 H032 SING N N 100 CWN C04 H042 SING N N 101 CWN C04 H041 SING N N 102 CWN C05 H052 SING N N 103 CWN C05 H051 SING N N 104 CWN N02 HN02 SING N N 105 CWN N01 HN01 SING N N 106 CWN C01 H004 SING N N 107 CWN C01 H005 SING N N 108 CWN C01 H006 SING N N 109 CWN C02 H001 SING N N 110 CWN C02 H002 SING N N 111 CWN C02 H003 SING N N 112 CWN N03 HN03 SING N N 113 CWN C13 H13 SING N N 114 CWN N12 HN1 SING N N 115 CWN C15 H15 SING N N 116 CWN CM1 H112 SING N N 117 CWN CM1 H111 SING N N 118 CWN CM1 H113 SING N N 119 CWN N22 HN2 SING N N 120 CWN N32 HN3 SING N N 121 CWN C25 H25 SING N N 122 CWN CM2 H223 SING N N 123 CWN CM2 H222 SING N N 124 CWN CM2 H221 SING N N 125 CWN N43 HN4 SING N N 126 CWN C23 H23 SING N N 127 CWN N91 HN9 SING N N 128 CWN N52 HN5 SING N N 129 CWN CM3 H332 SING N N 130 CWN CM3 H331 SING N N 131 CWN CM3 H333 SING N N 132 CWN N62 HN6 SING N N 133 CWN N72 HN7 SING N N 134 CWN C44 H44 SING N N 135 CWN CM4 H443 SING N N 136 CWN CM4 H442 SING N N 137 CWN CM4 H441 SING N N 138 CWN C08 H081 SING N N 139 CWN C08 H082 SING N N 140 CWN C53 H53 SING N N 141 CWN C55 H55 SING N N 142 CWN CM5 H553 SING N N 143 CWN CM5 H551 SING N N 144 CWN CM5 H552 SING N N 145 CWN C63 H63 SING N N 146 CWN C65 H65 SING N N 147 CWN CM6 H663 SING N N 148 CWN CM6 H661 SING N N 149 CWN CM6 H662 SING N N 150 CWN C75 H75 SING N N 151 CWN CM7 H771 SING N N 152 CWN CM7 H773 SING N N 153 CWN CM7 H772 SING N N 154 CWN C92 H921 SING N N 155 CWN C92 H922 SING N N 156 CWN C93 H932 SING N N 157 CWN C93 H931 SING N N 158 CWN C94 H942 SING N N 159 CWN C94 H943 SING N N 160 CWN C73 H73 SING N N 161 CWN C07 H072 SING N N 162 CWN C07 H071 SING N N 163 CWN CM8 H883 SING N N 164 CWN CM8 H881 SING N N 165 CWN CM8 H882 SING N N 166 CWN C83 H83 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 CWN InChI InChI 1.03 ;InChI=1S/C58H70N20O10S/c1-33-49(62-32-89-33)57(87)67-38-23-44(76(8)29-38)55(85)65-36-21-42(74(6)27-36)53(83)63-34-19-40(72(4)25-34)51(81)60-15-11-13-48(80)69-46-31-78(10)50(70-46)58(88)68-39-24-45(77(9)30-39)56(86)66-37-22-43(75(7)28-37)54(84)64-35-20-41(73(5)26-35)52(82)61-17-14-47(79)59-16-12-18-71(2)3/h19-32H,11-18H2,1-10H3,(H,59,79)(H,60,81)(H,61,82)(H,63,83)(H,64,84)(H,65,85)(H,66,86)(H,67,87)(H,68,88)(H,69,80)/p+1 ; CWN InChIKey InChI 1.03 HKFXWRQIBKGGHN-UHFFFAOYSA-O CWN SMILES_CANONICAL CACTVS 3.385 "Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ncsc4C)cn3C)cn2C)cc1C(=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" CWN SMILES CACTVS 3.385 "Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ncsc4C)cn3C)cn2C)cc1C(=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" CWN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ncs1)C(=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" CWN SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ncs1)C(=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 CWN "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-[(5-methyl-1,3-thiazol-4-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 CWN "Create component" 2017-12-11 EBI CWN "Modify formal charge" 2017-12-13 EBI CWN "Initial release" 2017-12-20 RCSB #