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 
# 
