data_CYE # _chem_comp.id CYE _chem_comp.name ;45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODECAENE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H55 N16 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2003-06-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 948.021 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CYE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1PQQ _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 CYE N16 N16 N 0 1 N N N 13.462 -0.778 -3.442 -9.535 -7.339 2.212 N16 CYE 1 CYE C2 C2 C 0 1 N N N 12.436 -1.719 -3.944 -9.391 -6.787 0.858 C2 CYE 2 CYE C3 C3 C 0 1 N N N 11.059 -1.483 -3.305 -8.702 -5.423 0.934 C3 CYE 3 CYE C39 C39 C 0 1 N N N 10.028 -2.486 -3.840 -8.552 -4.848 -0.476 C39 CYE 4 CYE N14 N14 N 0 1 Y N N 8.747 -2.358 -3.134 -7.892 -3.542 -0.404 N14 CYE 5 CYE C38 C38 C 0 1 Y N N 7.732 -1.620 -3.643 -8.520 -2.342 -0.366 C38 CYE 6 CYE C36 C36 C 0 1 Y N N 6.619 -1.711 -2.843 -7.582 -1.360 -0.303 C36 CYE 7 CYE N13 N13 N 0 1 N N N 5.380 -1.132 -3.018 -7.851 0.019 -0.251 N13 CYE 8 CYE C35 C35 C 0 1 N N N 4.896 -0.721 -4.181 -6.851 0.908 -0.224 C35 CYE 9 CYE O7 O7 O 0 1 N N N 5.509 -0.905 -5.231 -5.705 0.501 -0.263 O7 CYE 10 CYE C34 C34 C 0 1 Y N N 3.569 -0.063 -4.105 -7.084 2.351 -0.150 C34 CYE 11 CYE C31 C31 C 0 1 Y N N 2.716 0.281 -3.019 -6.080 3.298 -0.129 C31 CYE 12 CYE C30 C30 C 0 1 Y N N 1.549 0.864 -3.537 -6.709 4.555 -0.051 C30 CYE 13 CYE N11 N11 N 0 1 N N N 0.462 1.269 -2.787 -5.976 5.759 -0.009 N11 CYE 14 CYE C29 C29 C 0 1 N N N -0.705 1.696 -3.263 -4.647 5.637 -0.082 C29 CYE 15 CYE O6 O6 O 0 1 N N N -0.931 1.779 -4.471 -4.214 4.505 -0.199 O6 CYE 16 CYE C28 C28 C 0 1 N N N -1.693 2.039 -2.209 -3.664 6.702 -0.037 C28 CYE 17 CYE C25 C25 C 0 1 N N N -1.569 2.123 -0.802 -2.327 6.478 -0.068 C25 CYE 18 CYE C24 C24 C 0 1 N N N -2.803 2.478 -0.259 -1.667 7.790 -0.009 C24 CYE 19 CYE N9 N9 N 0 1 N N N -3.019 2.647 1.092 -0.282 7.983 -0.019 N9 CYE 20 CYE C23 C23 C 0 1 N N N -4.184 2.920 1.664 0.555 6.923 -0.056 C23 CYE 21 CYE O5 O5 O 0 1 N N N -5.257 2.852 1.068 0.104 5.797 -0.080 O5 CYE 22 CYE C41 C41 C 0 1 N N N -4.183 3.317 3.127 2.042 7.135 -0.069 C41 CYE 23 CYE C21 C21 C 0 1 N N N -4.673 4.755 3.329 2.785 5.792 -0.068 C21 CYE 24 CYE C20 C20 C 0 1 N N N -3.608 5.854 3.180 4.285 6.076 -0.010 C20 CYE 25 CYE N8 N8 N 0 1 N N N -2.751 5.685 2.003 5.076 4.830 -0.052 N8 CYE 26 CYE C22 C22 C 0 1 N N N -3.090 6.023 0.768 6.418 5.009 -0.002 C22 CYE 27 CYE O4 O4 O 0 1 N N N -4.198 6.498 0.524 6.828 6.155 0.024 O4 CYE 28 CYE C19 C19 C 0 1 Y N N -2.024 5.719 -0.208 7.411 3.940 0.041 C19 CYE 29 CYE C16 C16 C 0 1 Y N N -0.706 5.206 -0.057 7.215 2.578 0.042 C16 CYE 30 CYE C15 C15 C 0 1 Y N N -0.147 5.056 -1.335 8.478 1.977 0.082 C15 CYE 31 CYE N6 N6 N 0 1 N N N 1.125 4.578 -1.593 8.763 0.589 0.111 N6 CYE 32 CYE C14 C14 C 0 1 N N N 1.705 4.519 -2.794 7.703 -0.254 0.066 C14 CYE 33 CYE O3 O3 O 0 1 N N N 1.167 4.998 -3.792 6.574 0.196 -0.012 O3 CYE 34 CYE C13 C13 C 0 1 Y N N 3.033 3.845 -2.825 7.907 -1.705 0.112 C13 CYE 35 CYE C10 C10 C 0 1 Y N N 3.820 3.223 -1.818 6.895 -2.640 0.062 C10 CYE 36 CYE C9 C9 C 0 1 Y N N 4.989 2.733 -2.412 7.506 -3.906 0.129 C9 CYE 37 CYE N4 N4 N 0 1 N N N 5.996 2.076 -1.737 6.771 -5.109 0.101 N4 CYE 38 CYE C8 C8 C 0 1 N N N 7.266 1.976 -2.133 5.443 -4.993 -0.005 C8 CYE 39 CYE O2 O2 O 0 1 N N N 7.653 2.473 -3.196 4.988 -3.867 -0.068 O2 CYE 40 CYE C7 C7 C 0 1 Y N N 8.165 1.258 -1.178 4.488 -6.099 -0.052 C7 CYE 41 CYE N2 N2 N 0 1 Y N N 7.794 0.408 -0.177 3.180 -5.926 -0.121 N2 CYE 42 CYE C4 C4 C 0 1 Y N N 8.969 -0.090 0.337 2.581 -7.117 -0.150 C4 CYE 43 CYE N15 N15 N 0 1 N N N 8.925 -1.067 1.292 1.196 -7.303 -0.217 N15 CYE 44 CYE C44 C44 C 0 1 N N N 9.938 -1.826 1.663 0.352 -6.250 -0.227 C44 CYE 45 CYE O8 O8 O 0 1 N N N 11.095 -1.622 1.305 0.791 -5.120 -0.191 O8 CYE 46 CYE C45 C45 C 0 1 N N N 9.634 -3.001 2.568 -1.134 -6.479 -0.282 C45 CYE 47 CYE C43 C43 C 0 1 N N N 10.152 -4.329 1.992 -1.893 -5.147 -0.267 C43 CYE 48 CYE C42 C42 C 0 1 N N N 9.204 -5.038 1.010 -3.386 -5.445 -0.401 C42 CYE 49 CYE N1 N1 N 0 1 N N N 8.632 -4.143 -0.003 -4.190 -4.208 -0.345 N1 CYE 50 CYE C1 C1 C 0 1 N N N 9.235 -3.744 -1.111 -5.532 -4.400 -0.386 C1 CYE 51 CYE O1 O1 O 0 1 N N N 10.408 -4.030 -1.345 -5.937 -5.546 -0.446 O1 CYE 52 CYE C40 C40 C 0 1 Y N N 8.335 -2.923 -1.945 -6.525 -3.331 -0.364 C40 CYE 53 CYE C37 C37 C 0 1 Y N N 6.984 -2.516 -1.761 -6.320 -1.972 -0.302 C37 CYE 54 CYE C5 C5 C 0 1 Y N N 10.038 0.496 -0.292 3.543 -8.079 -0.100 C5 CYE 55 CYE N3 N3 N 0 1 Y N N 9.549 1.342 -1.235 4.746 -7.436 -0.038 N3 CYE 56 CYE C6 C6 C 0 1 N N N 10.403 2.168 -2.113 6.067 -8.067 0.032 C6 CYE 57 CYE C11 C11 C 0 1 Y N N 4.908 3.039 -3.751 8.841 -3.720 0.219 C11 CYE 58 CYE N5 N5 N 0 1 Y N N 3.750 3.701 -4.009 9.099 -2.382 0.211 N5 CYE 59 CYE C12 C12 C 0 1 N N N 3.409 4.152 -5.372 10.426 -1.767 0.293 C12 CYE 60 CYE C17 C17 C 0 1 Y N N -1.114 5.476 -2.223 9.412 2.962 0.094 C17 CYE 61 CYE N7 N7 N 0 1 Y N N -2.231 5.870 -1.564 8.778 4.160 0.060 N7 CYE 62 CYE C18 C18 C 0 1 N N N -3.421 6.358 -2.274 9.432 5.471 0.051 C18 CYE 63 CYE C26 C26 C 0 1 N N N -3.660 2.647 -1.323 -2.628 8.721 0.054 C26 CYE 64 CYE N10 N10 N 1 1 N N N -3.009 2.382 -2.492 -3.870 8.076 0.039 N10 CYE 65 CYE C27 C27 C 0 1 N N N -3.684 2.460 -3.801 -4.606 8.395 1.269 C27 CYE 66 CYE C32 C32 C 0 1 Y N N 1.727 0.924 -4.900 -8.043 4.354 -0.029 C32 CYE 67 CYE N12 N12 N 0 1 Y N N 2.922 0.383 -5.248 -8.286 3.014 -0.089 N12 CYE 68 CYE C33 C33 C 0 1 N N N 3.352 0.311 -6.657 -9.609 2.385 -0.090 C33 CYE 69 CYE H55 H55 H 0 1 N N N 14.356 -0.968 -3.876 -10.179 -6.737 2.703 H55 CYE 70 CYE H56 H56 H 0 1 N N N 13.215 0.179 -3.653 -9.992 -8.233 2.113 H56 CYE 71 CYE H2 H2 H 0 1 N N N 12.340 -1.614 -5.026 -10.376 -6.672 0.406 H2 CYE 72 CYE H3 H3 H 0 1 N N N 12.747 -2.742 -3.726 -8.790 -7.464 0.251 H3 CYE 73 CYE H4 H4 H 0 1 N N N 10.724 -0.472 -3.535 -7.717 -5.538 1.386 H4 CYE 74 CYE H5 H5 H 0 1 N N N 11.148 -1.586 -2.223 -9.303 -4.745 1.540 H5 CYE 75 CYE H43 H43 H 0 1 N N N 10.395 -3.505 -3.725 -9.537 -4.733 -0.929 H43 CYE 76 CYE H44 H44 H 0 1 N N N 9.861 -2.310 -4.903 -7.951 -5.526 -1.083 H44 CYE 77 CYE H42 2H4 H 0 1 N N N 7.842 -1.082 -4.568 -9.589 -2.190 -0.382 H42 CYE 78 CYE H40 H40 H 0 1 N N N 4.758 -1.070 -2.236 -8.770 0.330 -0.234 H40 CYE 79 CYE H35 H35 H 0 1 N N N 2.862 0.128 -1.960 -5.017 3.111 -0.165 H35 CYE 80 CYE H34 H34 H 0 1 N N N 0.494 1.155 -1.785 -6.409 6.623 0.067 H34 CYE 81 CYE H29 H29 H 0 1 N N N -0.705 1.953 -0.193 -1.838 5.517 -0.125 H29 CYE 82 CYE H28 H28 H 0 1 N N N -2.225 2.604 1.712 0.080 8.882 0.001 H28 CYE 83 CYE H45 H45 H 0 1 N N N -3.205 3.187 3.582 2.316 7.696 -0.962 H45 CYE 84 CYE H46 H46 H 0 1 N N N -4.894 2.667 3.625 2.330 7.705 0.814 H46 CYE 85 CYE H26 H26 H 0 1 N N N -5.494 4.959 2.640 2.487 5.208 0.803 H26 CYE 86 CYE H27 H27 H 0 1 N N N -5.077 4.833 4.338 2.549 5.241 -0.979 H27 CYE 87 CYE H24 H24 H 0 1 N N N -4.130 6.808 3.128 4.562 6.702 -0.859 H24 CYE 88 CYE H25 H25 H 0 1 N N N -2.995 5.862 4.078 4.511 6.610 0.913 H25 CYE 89 CYE H23 H23 H 0 1 N N N -1.792 5.392 2.115 4.667 3.952 -0.111 H23 CYE 90 CYE H17 H17 H 0 1 N N N -0.168 4.948 0.845 6.263 2.068 0.002 H17 CYE 91 CYE H16 H16 H 0 1 N N N 1.683 4.256 -0.817 9.674 0.258 0.160 H16 CYE 92 CYE H11 H11 H 0 1 N N N 3.621 3.114 -0.764 5.836 -2.440 -0.014 H11 CYE 93 CYE H10 H10 H 0 1 N N N 5.819 1.777 -0.786 7.206 -5.974 0.156 H10 CYE 94 CYE H51 H51 H 0 1 N N N 8.050 -1.272 1.742 0.836 -8.203 -0.258 H51 CYE 95 CYE H52 H52 H 0 1 N N N 10.156 -2.824 3.504 -1.379 -7.021 -1.196 H52 CYE 96 CYE H53 H53 H 0 1 N N N 8.569 -3.074 2.774 -1.437 -7.074 0.579 H53 CYE 97 CYE H49 H49 H 0 1 N N N 11.114 -4.171 1.504 -1.705 -4.627 0.673 H49 CYE 98 CYE H50 H50 H 0 1 N N N 10.330 -5.015 2.820 -1.565 -4.527 -1.102 H50 CYE 99 CYE H47 H47 H 0 1 N N N 9.759 -5.840 0.522 -3.565 -5.943 -1.353 H47 CYE 100 CYE H48 H48 H 0 1 N N N 8.405 -5.502 1.586 -3.691 -6.106 0.410 H48 CYE 101 CYE H1 H1 H 0 1 N N N 7.645 -3.930 -0.005 -3.790 -3.327 -0.282 H1 CYE 102 CYE H41 1H4 H 0 1 N N N 6.296 -2.740 -0.960 -5.365 -1.469 -0.261 H41 CYE 103 CYE H6 H6 H 0 1 N N N 11.089 0.341 -0.125 3.385 -9.147 -0.109 H6 CYE 104 CYE H7 H7 H 0 1 N N N 10.286 1.848 -3.147 6.500 -8.114 -0.967 H7 CYE 105 CYE H8 H8 H 0 1 N N N 10.105 3.212 -2.029 6.716 -7.480 0.681 H8 CYE 106 CYE H9 H9 H 0 1 N N N 11.448 2.073 -1.818 5.967 -9.076 0.433 H9 CYE 107 CYE H12 H12 H 0 1 N N N 5.620 2.814 -4.527 9.582 -4.503 0.287 H12 CYE 108 CYE H13 H13 H 0 1 N N N 2.474 3.690 -5.684 10.757 -1.481 -0.705 H13 CYE 109 CYE H14 H14 H 0 1 N N N 3.299 5.236 -5.377 10.378 -0.882 0.927 H14 CYE 110 CYE H15 H15 H 0 1 N N N 4.195 3.871 -6.071 11.131 -2.481 0.719 H15 CYE 111 CYE H18 H18 H 0 1 N N N -1.067 5.505 -3.297 10.482 2.816 0.124 H18 CYE 112 CYE H19 H19 H 0 1 N N N -3.238 6.360 -3.346 8.788 6.202 0.539 H19 CYE 113 CYE H20 H20 H 0 1 N N N -4.264 5.706 -2.053 10.380 5.408 0.586 H20 CYE 114 CYE H22 2H2 H 0 1 N N N -3.642 7.373 -1.947 9.616 5.779 -0.978 H22 CYE 115 CYE H30 H30 H 0 1 N N N -4.697 2.937 -1.302 -2.471 9.788 0.108 H30 CYE 116 CYE H21 H21 H 0 1 N N N -3.082 2.380 -3.509 -4.401 8.383 -0.763 H21 CYE 117 CYE H31 H31 H 0 1 N N N -3.189 3.208 -4.420 -4.781 9.470 1.320 H31 CYE 118 CYE H32 H32 H 0 1 N N N -3.631 1.489 -4.293 -5.562 7.871 1.268 H32 CYE 119 CYE H33 H33 H 0 1 N N N -4.729 2.738 -3.672 -4.021 8.082 2.134 H33 CYE 120 CYE H36 H36 H 0 1 N N N 1.056 1.318 -5.643 -8.794 5.128 0.027 H36 CYE 121 CYE H37 H37 H 0 1 N N N 4.294 0.843 -6.775 -9.899 2.150 -1.114 H37 CYE 122 CYE H38 H38 H 0 1 N N N 3.482 -0.732 -6.942 -9.575 1.467 0.498 H38 CYE 123 CYE H39 H39 H 0 1 N N N 2.603 0.766 -7.303 -10.337 3.069 0.346 H39 CYE 124 # 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 CYE N16 C2 SING N N 1 CYE N16 H55 SING N N 2 CYE N16 H56 SING N N 3 CYE C2 C3 SING N N 4 CYE C2 H2 SING N N 5 CYE C2 H3 SING N N 6 CYE C3 C39 SING N N 7 CYE C3 H4 SING N N 8 CYE C3 H5 SING N N 9 CYE C39 N14 SING N N 10 CYE C39 H43 SING N N 11 CYE C39 H44 SING N N 12 CYE N14 C38 SING Y N 13 CYE N14 C40 SING Y N 14 CYE C38 C36 DOUB Y N 15 CYE C38 H42 SING N N 16 CYE C36 N13 SING N N 17 CYE C36 C37 SING Y N 18 CYE N13 C35 SING N N 19 CYE N13 H40 SING N N 20 CYE C35 O7 DOUB N N 21 CYE C35 C34 SING N N 22 CYE C34 C31 DOUB Y N 23 CYE C34 N12 SING Y N 24 CYE C31 C30 SING Y N 25 CYE C31 H35 SING N N 26 CYE C30 N11 SING N N 27 CYE C30 C32 DOUB Y N 28 CYE N11 C29 SING N N 29 CYE N11 H34 SING N N 30 CYE C29 O6 DOUB N N 31 CYE C29 C28 SING N N 32 CYE C28 C25 DOUB N N 33 CYE C28 N10 SING N N 34 CYE C25 C24 SING N N 35 CYE C25 H29 SING N N 36 CYE C24 N9 SING N N 37 CYE C24 C26 DOUB N N 38 CYE N9 C23 SING N N 39 CYE N9 H28 SING N N 40 CYE C23 O5 DOUB N N 41 CYE C23 C41 SING N N 42 CYE C41 C21 SING N N 43 CYE C41 H45 SING N N 44 CYE C41 H46 SING N N 45 CYE C21 C20 SING N N 46 CYE C21 H26 SING N N 47 CYE C21 H27 SING N N 48 CYE C20 N8 SING N N 49 CYE C20 H24 SING N N 50 CYE C20 H25 SING N N 51 CYE N8 C22 SING N N 52 CYE N8 H23 SING N N 53 CYE C22 O4 DOUB N N 54 CYE C22 C19 SING N N 55 CYE C19 C16 DOUB Y N 56 CYE C19 N7 SING Y N 57 CYE C16 C15 SING Y N 58 CYE C16 H17 SING N N 59 CYE C15 N6 SING N N 60 CYE C15 C17 DOUB Y N 61 CYE N6 C14 SING N N 62 CYE N6 H16 SING N N 63 CYE C14 O3 DOUB N N 64 CYE C14 C13 SING N N 65 CYE C13 C10 DOUB Y N 66 CYE C13 N5 SING Y N 67 CYE C10 C9 SING Y N 68 CYE C10 H11 SING N N 69 CYE C9 N4 SING N N 70 CYE C9 C11 DOUB Y N 71 CYE N4 C8 SING N N 72 CYE N4 H10 SING N N 73 CYE C8 O2 DOUB N N 74 CYE C8 C7 SING N N 75 CYE C7 N2 DOUB Y N 76 CYE C7 N3 SING Y N 77 CYE N2 C4 SING Y N 78 CYE C4 N15 SING N N 79 CYE C4 C5 DOUB Y N 80 CYE N15 C44 SING N N 81 CYE N15 H51 SING N N 82 CYE C44 O8 DOUB N N 83 CYE C44 C45 SING N N 84 CYE C45 C43 SING N N 85 CYE C45 H52 SING N N 86 CYE C45 H53 SING N N 87 CYE C43 C42 SING N N 88 CYE C43 H49 SING N N 89 CYE C43 H50 SING N N 90 CYE C42 N1 SING N N 91 CYE C42 H47 SING N N 92 CYE C42 H48 SING N N 93 CYE N1 C1 SING N N 94 CYE N1 H1 SING N N 95 CYE C1 O1 DOUB N N 96 CYE C1 C40 SING N N 97 CYE C40 C37 DOUB Y N 98 CYE C37 H41 SING N N 99 CYE C5 N3 SING Y N 100 CYE C5 H6 SING N N 101 CYE N3 C6 SING N N 102 CYE C6 H7 SING N N 103 CYE C6 H8 SING N N 104 CYE C6 H9 SING N N 105 CYE C11 N5 SING Y N 106 CYE C11 H12 SING N N 107 CYE N5 C12 SING N N 108 CYE C12 H13 SING N N 109 CYE C12 H14 SING N N 110 CYE C12 H15 SING N N 111 CYE C17 N7 SING Y N 112 CYE C17 H18 SING N N 113 CYE N7 C18 SING N N 114 CYE C18 H19 SING N N 115 CYE C18 H20 SING N N 116 CYE C18 H22 SING N N 117 CYE C26 N10 SING N N 118 CYE C26 H30 SING N N 119 CYE N10 C27 SING N N 120 CYE N10 H21 SING N N 121 CYE C27 H31 SING N N 122 CYE C27 H32 SING N N 123 CYE C27 H33 SING N N 124 CYE C32 N12 SING Y N 125 CYE C32 H36 SING N N 126 CYE N12 C33 SING N N 127 CYE C33 H37 SING N N 128 CYE C33 H38 SING N N 129 CYE C33 H39 SING N N 130 # 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 CYE SMILES ACDLabs 10.04 "O=C6Nc1cc(n(c1)C)C(=O)Nc2cc(n(c2)C)C(=O)NCCCC(=O)Nc3c[n+](c(c3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc7nc6n(c7)C)C" CYE SMILES_CANONICAL CACTVS 3.341 "Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(=O)c1c2)cn6C)cn5CCCN)cn4C)cn3C" CYE SMILES CACTVS 3.341 "Cn1cc2NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(=O)c1c2)cn6C)cn5CCCN)cn4C)cn3C" CYE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)C)C(=O)N2)C)C" CYE SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)C)C(=O)N2)C)C" CYE InChI InChI 1.03 ;InChI=1S/C45H54N16O8/c1-56-21-27-16-31(56)40(64)47-12-6-9-37(62)49-26-15-32(57(2)20-26)42(66)51-28-17-33(58(3)22-28)44(68)52-30-19-35(61(24-30)14-8-11-46)41(65)48-13-7-10-38(63)54-36-25-60(5)39(55-36)45(69)53-29-18-34(43(67)50-27)59(4)23-29/h15-25H,6-14,46H2,1-5H3,(H,47,64)(H,48,65)(H,49,62)(H,50,67)(H,51,66)(H,52,68)(H,53,69)(H,54,63)/p+1 ; CYE InChIKey InChI 1.03 GJDFXZIHTKRSEM-UHFFFAOYSA-O # 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 CYE "SYSTEMATIC NAME" ACDLabs 10.04 ;(11S)-45-(3-aminopropyl)-5,11,22,28,34-pentamethyl-3,9,15,20,26,32,38,43-octaoxo-2,5,8,14,19,22,25,28,31,34,37,42,45,48-tetradecaaza-11-azoniaheptacyclo[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]dopentaconta-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-dodecaene ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CYE "Create component" 2003-06-23 RCSB CYE "Modify descriptor" 2011-06-04 RCSB #