data_6YU
# 
_chem_comp.id                                    6YU 
_chem_comp.name                                  "FAD-MDL72527 adduct" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H53 N11 O15 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-27 
_chem_comp.pdbx_modified_date                    2017-08-11 
_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                        977.850 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6YU 
_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        5LGB 
_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 
6YU C2    C1  C 0 1 N N N -6.040  47.759 2.188  -3.966  2.045  -4.673 C2    6YU 1   
6YU C4    C2  C 0 1 N N N -6.029  45.272 2.254  -5.665  0.785  -3.668 C4    6YU 2   
6YU N5    N1  N 0 1 N N N -8.133  44.214 1.955  -6.149  1.105  -1.288 N5    6YU 3   
6YU C6    C3  C 0 1 Y N N -10.088 43.079 2.738  -6.959  1.848  0.871  C6    6YU 4   
6YU C7    C4  C 0 1 Y N N -11.378 43.089 3.258  -6.852  2.696  1.960  C7    6YU 5   
6YU C8    C5  C 0 1 Y N N -12.057 44.319 3.400  -5.848  3.646  2.006  C8    6YU 6   
6YU C9    C6  C 0 1 Y N N -11.419 45.499 3.024  -4.944  3.756  0.964  C9    6YU 7   
6YU N10   N2  N 0 1 N N N -9.420  46.681 2.212  -4.136  3.011  -1.192 N10   6YU 8   
6YU PA    P1  P 0 1 N N N -14.979 52.056 6.979  6.762   1.939  2.318  PA    6YU 9   
6YU O1A   O1  O 0 1 N N N -15.950 51.021 6.515  7.695   2.966  1.804  O1A   6YU 10  
6YU O2A   O2  O 0 1 N N N -13.714 51.470 7.515  6.496   2.191  3.886  O2A   6YU 11  
6YU O5B   O3  O 0 1 N N N -15.565 53.072 8.091  7.406   0.477  2.112  O5B   6YU 12  
6YU C5B   C7  C 0 1 N N N -16.915 53.526 7.897  8.694   0.117  2.613  C5B   6YU 13  
6YU C4B   C8  C 0 1 N N R -17.529 53.526 9.274  8.997   -1.337 2.243  C4B   6YU 14  
6YU O4B   O4  O 0 1 N N N -18.863 54.067 9.165  9.209   -1.459 0.819  O4B   6YU 15  
6YU C3B   C9  C 0 1 N N S -17.665 52.140 9.937  10.330  -1.788 2.880  C3B   6YU 16  
6YU O3B   O5  O 0 1 N N N -16.980 52.120 11.194 10.087  -2.524 4.081  O3B   6YU 17  
6YU C2B   C10 C 0 1 N N R -19.192 51.934 10.022 10.970  -2.697 1.808  C2B   6YU 18  
6YU O2B   O6  O 0 1 N N N -19.622 51.190 11.159 11.142  -4.023 2.313  O2B   6YU 19  
6YU C1B   C11 C 0 1 N N R -19.664 53.378 10.101 9.949   -2.688 0.649  C1B   6YU 20  
6YU N9A   N3  N 0 1 Y N N -21.071 53.630 9.785  10.641  -2.692 -0.642 N9A   6YU 21  
6YU C8A   C12 C 0 1 Y N N -21.826 53.127 8.757  11.005  -1.595 -1.365 C8A   6YU 22  
6YU N7A   N4  N 0 1 Y N N -23.063 53.564 8.743  11.602  -1.963 -2.461 N7A   6YU 23  
6YU C5A   C13 C 0 1 Y N N -23.128 54.404 9.845  11.659  -3.316 -2.511 C5A   6YU 24  
6YU C6A   C14 C 0 1 Y N N -24.181 55.160 10.401 12.172  -4.250 -3.426 C6A   6YU 25  
6YU N6A   N5  N 0 1 N N N -25.414 55.171 9.906  12.790  -3.833 -4.593 N6A   6YU 26  
6YU N1A   N6  N 0 1 Y N N -23.909 55.915 11.498 12.051  -5.544 -3.146 N1A   6YU 27  
6YU C2A   C15 C 0 1 Y N N -22.682 55.854 12.027 11.464  -5.951 -2.036 C2A   6YU 28  
6YU N3A   N7  N 0 1 Y N N -21.620 55.150 11.604 10.969  -5.112 -1.150 N3A   6YU 29  
6YU C4A   C16 C 0 1 Y N N -21.907 54.460 10.491 11.048  -3.799 -1.342 C4A   6YU 30  
6YU N1    N8  N 0 1 N N N -7.397  47.813 2.083  -3.693  2.674  -3.515 N1    6YU 31  
6YU O2    O7  O 0 1 N N N -5.335  48.776 2.084  -3.320  2.319  -5.666 O2    6YU 32  
6YU N3    N9  N 0 1 N N N -5.411  46.516 2.333  -4.935  1.115  -4.753 N3    6YU 33  
6YU O4    O8  O 0 1 N N N -5.385  44.230 2.516  -6.542  -0.059 -3.749 O4    6YU 34  
6YU C4X   C17 C 0 1 N N N -7.457  45.341 2.005  -5.405  1.424  -2.445 C4X   6YU 35  
6YU C5X   C18 C 0 1 Y N N -9.456  44.262 2.334  -6.058  1.954  -0.174 C5X   6YU 36  
6YU C7M   C19 C 0 1 N N N -12.048 41.777 3.602  -7.832  2.583  3.099  C7M   6YU 37  
6YU C8M   C20 C 0 1 N N N -13.428 44.399 4.025  -5.740  4.565  3.195  C8M   6YU 38  
6YU C9A   C21 C 0 1 Y N N -10.131 45.489 2.497  -5.044  2.912  -0.129 C9A   6YU 39  
6YU C10   C22 C 0 1 N N N -8.068  46.661 2.038  -4.407  2.375  -2.381 C10   6YU 40  
6YU "C1'" C23 C 0 1 N N N -10.128 47.965 2.055  -2.904  3.789  -1.038 "C1'" 6YU 41  
6YU "C2'" C24 C 0 1 N N S -10.019 48.847 3.296  -1.791  2.882  -0.510 "C2'" 6YU 42  
6YU "O2'" O9  O 0 1 N N N -10.275 48.063 4.463  -2.175  2.344  0.757  "O2'" 6YU 43  
6YU "C3'" C25 C 0 1 N N S -11.074 49.951 3.208  -0.504  3.695  -0.349 "C3'" 6YU 44  
6YU "O3'" O10 O 0 1 N N N -10.957 50.601 1.935  -0.120  4.233  -1.616 "O3'" 6YU 45  
6YU "C4'" C26 C 0 1 N N R -10.967 51.048 4.264  0.609   2.788  0.179  "C4'" 6YU 46  
6YU "O4'" O11 O 0 1 N N N -10.652 50.451 5.528  0.224   2.250  1.446  "O4'" 6YU 47  
6YU "C5'" C27 C 0 1 N N N -12.287 51.777 4.356  1.895   3.601  0.340  "C5'" 6YU 48  
6YU "O5'" O12 O 0 1 N N N -12.091 52.827 5.328  2.963   2.732  0.721  "O5'" 6YU 49  
6YU P     P2  P 0 1 N N N -13.283 53.879 5.433  4.466   3.249  0.978  P     6YU 50  
6YU O1P   O13 O 0 1 N N N -13.045 54.821 6.529  5.084   3.808  -0.399 O1P   6YU 51  
6YU O2P   O14 O 0 1 N N N -13.606 54.469 4.082  4.449   4.333  1.987  O2P   6YU 52  
6YU O3P   O15 O 0 1 N N N -14.564 52.972 5.746  5.369   2.030  1.516  O3P   6YU 53  
6YU C1N   C28 C 0 1 N N N 2.819   41.937 -5.777 -16.073 -8.137 3.914  C1N   6YU 54  
6YU C2N   C29 C 0 1 N N N 1.607   41.619 -6.117 -16.150 -7.190 3.017  C2N   6YU 55  
6YU C3N   C30 C 0 1 N N N 0.393   41.309 -6.451 -16.226 -6.242 2.120  C3N   6YU 56  
6YU C4N   C31 C 0 1 N N N -0.813  41.687 -5.672 -15.364 -5.013 2.247  C4N   6YU 57  
6YU N5N   N10 N 0 1 N N N -1.472  40.525 -5.099 -14.587 -4.831 1.014  N5N   6YU 58  
6YU C6N   C32 C 0 1 N N N -1.555  40.728 -3.662 -13.732 -3.639 1.101  C6N   6YU 59  
6YU C7N   C33 C 0 1 N N N -2.973  40.472 -3.208 -12.940 -3.483 -0.199 C7N   6YU 60  
6YU C8N   C34 C 0 1 N N N -3.746  41.768 -3.193 -12.050 -2.241 -0.107 C8N   6YU 61  
6YU C9N   C35 C 0 1 N N N -4.799  41.713 -2.114 -11.258 -2.085 -1.407 C9N   6YU 62  
6YU NN1   N11 N 0 1 N N N -5.162  43.066 -1.720 -10.406 -0.896 -1.320 NN1   6YU 63  
6YU CN1   C36 C 0 1 N N N -6.412  43.040 -1.457 -9.110  -1.022 -1.329 CN1   6YU 64  
6YU CN2   C37 C 0 1 N N N -6.758  43.738 -0.188 -8.289  0.123  -1.245 CN2   6YU 65  
6YU CN3   C38 C 0 1 N N N -7.832  43.552 0.543  -6.944  -0.007 -1.255 CN3   6YU 66  
6YU CN4   C39 C 0 1 N N N -8.719  42.452 0.166  -6.320  -1.379 -1.230 CN4   6YU 67  
6YU H1    H1  H 0 1 N N N -9.563  42.140 2.644  -7.744  1.107  0.837  H1    6YU 68  
6YU H2    H2  H 0 1 N N N -11.934 46.441 3.144  -4.161  4.500  1.004  H2    6YU 69  
6YU H3    H3  H 0 1 N N N -13.756 50.522 7.463  5.892   1.554  4.290  H3    6YU 70  
6YU H4    H4  H 0 1 N N N -16.924 54.540 7.470  9.450   0.768  2.174  H4    6YU 71  
6YU H5    H5  H 0 1 N N N -17.461 52.842 7.230  8.706   0.226  3.697  H5    6YU 72  
6YU H6    H6  H 0 1 N N N -16.923 54.166 9.932  8.183   -1.987 2.565  H6    6YU 73  
6YU H7    H7  H 0 1 N N N -17.243 51.382 9.261  10.968  -0.927 3.081  H7    6YU 74  
6YU H8    H8  H 0 1 N N N -17.071 51.262 11.591 10.890  -2.831 4.523  H8    6YU 75  
6YU H9    H9  H 0 1 N N N -19.552 51.476 9.089  11.925  -2.286 1.479  H9    6YU 76  
6YU H10   H10 H 0 1 N N N -20.568 51.105 11.143 11.728  -4.078 3.081  H10   6YU 77  
6YU H11   H11 H 0 1 N N N -19.454 53.752 11.114 9.281   -3.546 0.725  H11   6YU 78  
6YU H12   H12 H 0 1 N N N -21.438 52.434 8.025  10.825  -0.571 -1.071 H12   6YU 79  
6YU H13   H13 H 0 1 N N N -25.989 55.776 10.457 12.872  -2.886 -4.786 H13   6YU 80  
6YU H14   H14 H 0 1 N N N -25.391 55.501 8.962  13.140  -4.488 -5.217 H14   6YU 81  
6YU H15   H15 H 0 1 N N N -22.525 56.451 12.913 11.387  -7.011 -1.847 H15   6YU 82  
6YU H16   H16 H 0 1 N N N -7.876  48.690 2.041  -2.989  3.341  -3.481 H16   6YU 83  
6YU H17   H17 H 0 1 N N N -4.427  46.523 2.510  -5.110  0.678  -5.601 H17   6YU 84  
6YU H18   H18 H 0 1 N N N -11.843 41.524 4.653  -7.450  1.880  3.839  H18   6YU 85  
6YU H19   H19 H 0 1 N N N -13.134 41.870 3.453  -7.965  3.561  3.562  H19   6YU 86  
6YU H20   H20 H 0 1 N N N -11.655 40.983 2.951  -8.790  2.227  2.720  H20   6YU 87  
6YU H21   H21 H 0 1 N N N -14.195 44.322 3.240  -5.095  4.111  3.947  H21   6YU 88  
6YU H22   H22 H 0 1 N N N -13.553 43.574 4.742  -5.314  5.518  2.880  H22   6YU 89  
6YU H23   H23 H 0 1 N N N -13.536 45.360 4.550  -6.730  4.731  3.618  H23   6YU 90  
6YU H24   H24 H 0 1 N N N -9.695  48.504 1.200  -2.611  4.200  -2.005 H24   6YU 91  
6YU H25   H25 H 0 1 N N N -11.191 47.760 1.860  -3.074  4.604  -0.334 H25   6YU 92  
6YU H26   H26 H 0 1 N N N -9.017  49.299 3.339  -1.620  2.068  -1.214 H26   6YU 93  
6YU H27   H27 H 0 1 N N N -10.207 48.612 5.235  -2.344  3.014  1.434  H27   6YU 94  
6YU H28   H28 H 0 1 N N N -12.067 49.486 3.293  -0.675  4.510  0.355  H28   6YU 95  
6YU H29   H29 H 0 1 N N N -11.608 51.289 1.869  0.049   3.563  -2.293 H29   6YU 96  
6YU H30   H30 H 0 1 N N N -10.180 51.757 3.968  0.779   1.974  -0.525 H30   6YU 97  
6YU H31   H31 H 0 1 N N N -10.584 51.128 6.190  0.056   2.920  2.123  H31   6YU 98  
6YU H32   H32 H 0 1 N N N -12.557 52.205 3.379  2.140   4.084  -0.606 H32   6YU 99  
6YU H33   H33 H 0 1 N N N -13.081 51.091 4.688  1.752   4.360  1.109  H33   6YU 100 
6YU H34   H34 H 0 1 N N N -13.134 55.711 6.208  5.126   3.150  -1.107 H34   6YU 101 
6YU H35   H35 H 0 1 N N N 3.393   41.276 -5.145 -15.371 -8.947 3.785  H35   6YU 102 
6YU H36   H36 H 0 1 N N N 0.250   40.738 -7.356 -16.908 -6.340 1.288  H36   6YU 103 
6YU H38   H38 H 0 1 N N N -0.513  42.364 -4.858 -15.997 -4.140 2.410  H38   6YU 104 
6YU H39   H39 H 0 1 N N N -1.519  42.204 -6.338 -14.684 -5.131 3.091  H39   6YU 105 
6YU H40   H40 H 0 1 N N N -2.390  40.430 -5.483 -14.040 -5.653 0.806  H40   6YU 106 
6YU H42   H42 H 0 1 N N N -0.873  40.032 -3.152 -14.354 -2.757 1.256  H42   6YU 107 
6YU H43   H43 H 0 1 N N N -1.272  41.763 -3.419 -13.041 -3.748 1.937  H43   6YU 108 
6YU H44   H44 H 0 1 N N N -3.456  39.766 -3.900 -12.319 -4.365 -0.353 H44   6YU 109 
6YU H45   H45 H 0 1 N N N -2.960  40.042 -2.195 -13.631 -3.374 -1.034 H45   6YU 110 
6YU H46   H46 H 0 1 N N N -3.058  42.603 -2.992 -12.672 -1.359 0.048  H46   6YU 111 
6YU H47   H47 H 0 1 N N N -4.229  41.918 -4.170 -11.359 -2.350 0.729  H47   6YU 112 
6YU H48   H48 H 0 1 N N N -5.689  41.191 -2.496 -10.637 -2.967 -1.562 H48   6YU 113 
6YU H49   H49 H 0 1 N N N -4.403  41.171 -1.242 -11.949 -1.976 -2.243 H49   6YU 114 
6YU H52   H52 H 0 1 N N N -7.143  42.560 -2.091 -8.663  -2.003 -1.402 H52   6YU 115 
6YU H54   H54 H 0 1 N N N -6.052  44.474 0.168  -8.736  1.104  -1.173 H54   6YU 116 
6YU H55   H55 H 0 1 N N N -9.572  42.414 0.860  -6.257  -1.768 -2.246 H55   6YU 117 
6YU H56   H56 H 0 1 N N N -9.087  42.612 -0.858 -5.319  -1.315 -0.802 H56   6YU 118 
6YU H57   H57 H 0 1 N N N -8.166  41.502 0.213  -6.932  -2.045 -0.622 H57   6YU 119 
6YU H58   H58 H 0 1 N N N 3.253   42.862 -6.126 -16.712 -8.110 4.784  H58   6YU 120 
# 
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 
6YU C3N   C2N   DOUB N N 1   
6YU C3N   C4N   SING N N 2   
6YU C2N   C1N   DOUB N N 3   
6YU C4N   N5N   SING N N 4   
6YU N5N   C6N   SING N N 5   
6YU C6N   C7N   SING N N 6   
6YU C7N   C8N   SING N N 7   
6YU C8N   C9N   SING N N 8   
6YU C9N   NN1   SING N N 9   
6YU NN1   CN1   DOUB N N 10  
6YU CN1   CN2   SING N N 11  
6YU CN2   CN3   DOUB N E 12  
6YU CN4   CN3   SING N N 13  
6YU CN3   N5    SING N N 14  
6YU "O3'" "C3'" SING N N 15  
6YU N5    C4X   SING N N 16  
6YU N5    C5X   SING N N 17  
6YU C4X   C10   DOUB N N 18  
6YU C4X   C4    SING N N 19  
6YU C10   N1    SING N N 20  
6YU C10   N10   SING N N 21  
6YU "C1'" N10   SING N N 22  
6YU "C1'" "C2'" SING N N 23  
6YU N1    C2    SING N N 24  
6YU O2    C2    DOUB N N 25  
6YU C2    N3    SING N N 26  
6YU N10   C9A   SING N N 27  
6YU C4    N3    SING N N 28  
6YU C4    O4    DOUB N N 29  
6YU C5X   C9A   DOUB Y N 30  
6YU C5X   C6    SING Y N 31  
6YU C9A   C9    SING Y N 32  
6YU C6    C7    DOUB Y N 33  
6YU C9    C8    DOUB Y N 34  
6YU "C3'" "C2'" SING N N 35  
6YU "C3'" "C4'" SING N N 36  
6YU C7    C8    SING Y N 37  
6YU C7    C7M   SING N N 38  
6YU "C2'" "O2'" SING N N 39  
6YU C8    C8M   SING N N 40  
6YU O2P   P     DOUB N N 41  
6YU "C4'" "C5'" SING N N 42  
6YU "C4'" "O4'" SING N N 43  
6YU "C5'" "O5'" SING N N 44  
6YU "O5'" P     SING N N 45  
6YU P     O3P   SING N N 46  
6YU P     O1P   SING N N 47  
6YU O3P   PA    SING N N 48  
6YU O1A   PA    DOUB N N 49  
6YU PA    O2A   SING N N 50  
6YU PA    O5B   SING N N 51  
6YU C5B   O5B   SING N N 52  
6YU C5B   C4B   SING N N 53  
6YU N7A   C8A   DOUB Y N 54  
6YU N7A   C5A   SING Y N 55  
6YU C8A   N9A   SING Y N 56  
6YU O4B   C4B   SING N N 57  
6YU O4B   C1B   SING N N 58  
6YU C4B   C3B   SING N N 59  
6YU N9A   C1B   SING N N 60  
6YU N9A   C4A   SING Y N 61  
6YU C5A   C6A   DOUB Y N 62  
6YU C5A   C4A   SING Y N 63  
6YU N6A   C6A   SING N N 64  
6YU C3B   C2B   SING N N 65  
6YU C3B   O3B   SING N N 66  
6YU C2B   C1B   SING N N 67  
6YU C2B   O2B   SING N N 68  
6YU C6A   N1A   SING Y N 69  
6YU C4A   N3A   DOUB Y N 70  
6YU N1A   C2A   DOUB Y N 71  
6YU N3A   C2A   SING Y N 72  
6YU C6    H1    SING N N 73  
6YU C9    H2    SING N N 74  
6YU O2A   H3    SING N N 75  
6YU C5B   H4    SING N N 76  
6YU C5B   H5    SING N N 77  
6YU C4B   H6    SING N N 78  
6YU C3B   H7    SING N N 79  
6YU O3B   H8    SING N N 80  
6YU C2B   H9    SING N N 81  
6YU O2B   H10   SING N N 82  
6YU C1B   H11   SING N N 83  
6YU C8A   H12   SING N N 84  
6YU N6A   H13   SING N N 85  
6YU N6A   H14   SING N N 86  
6YU C2A   H15   SING N N 87  
6YU N1    H16   SING N N 88  
6YU N3    H17   SING N N 89  
6YU C7M   H18   SING N N 90  
6YU C7M   H19   SING N N 91  
6YU C7M   H20   SING N N 92  
6YU C8M   H21   SING N N 93  
6YU C8M   H22   SING N N 94  
6YU C8M   H23   SING N N 95  
6YU "C1'" H24   SING N N 96  
6YU "C1'" H25   SING N N 97  
6YU "C2'" H26   SING N N 98  
6YU "O2'" H27   SING N N 99  
6YU "C3'" H28   SING N N 100 
6YU "O3'" H29   SING N N 101 
6YU "C4'" H30   SING N N 102 
6YU "O4'" H31   SING N N 103 
6YU "C5'" H32   SING N N 104 
6YU "C5'" H33   SING N N 105 
6YU O1P   H34   SING N N 106 
6YU C1N   H35   SING N N 107 
6YU C3N   H36   SING N N 108 
6YU C4N   H38   SING N N 109 
6YU C4N   H39   SING N N 110 
6YU N5N   H40   SING N N 111 
6YU C6N   H42   SING N N 112 
6YU C6N   H43   SING N N 113 
6YU C7N   H44   SING N N 114 
6YU C7N   H45   SING N N 115 
6YU C8N   H46   SING N N 116 
6YU C8N   H47   SING N N 117 
6YU C9N   H48   SING N N 118 
6YU C9N   H49   SING N N 119 
6YU CN1   H52   SING N N 120 
6YU CN2   H54   SING N N 121 
6YU CN4   H55   SING N N 122 
6YU CN4   H56   SING N N 123 
6YU CN4   H57   SING N N 124 
6YU C1N   H58   SING N N 125 
# 
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 
6YU InChI            InChI                1.03  
;InChI=1S/C39H53N11O15P2/c1-5-6-10-41-11-7-8-12-42-13-9-23(4)50-25-15-22(3)21(2)14-24(25)48(36-30(50)37(56)47-39(57)46-36)16-26(51)31(53)27(52)17-62-66(58,59)65-67(60,61)63-18-28-32(54)33(55)38(64-28)49-20-45-29-34(40)43-19-44-35(29)49/h6,9,13-15,19-20,26-28,31-33,38,41,51-55H,1,7-8,10-12,16-18H2,2-4H3,(H,58,59)(H,60,61)(H2,40,43,44)(H2,46,47,56,57)/b23-9+,42-13+/t26-,27+,28+,31-,32+,33+,38+/m0/s1
;
6YU InChIKey         InChI                1.03  DOENOACRUGDSKX-BYAUSPTGSA-N 
6YU SMILES_CANONICAL CACTVS               3.385 "CC(=C/C=NCCCCNC[CH]=[C]=[CH2])\N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6" 
6YU SMILES           CACTVS               3.385 "CC(=CC=NCCCCNC[CH]=[C]=[CH2])N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6" 
6YU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)/C(=C/C=NCCCCNCC=C=C)/C" 
6YU SMILES           "OpenEye OEToolkits" 2.0.5 "Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=CC=NCCCCNCC=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 
6YU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 
;[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-[4-(buta-2,3-dienylamino)butylimino]but-2-en-2-yl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6YU "Create component" 2016-07-27 EBI  
6YU "Initial release"  2017-08-16 RCSB 
# 
