data_YNC
# 
_chem_comp.id                                    YNC 
_chem_comp.name                                  "TETRADEC-13-YNOIC ACID - COA THIOESTER" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H58 N7 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-13 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        973.858 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YNC 
_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        2YNC 
_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 
YNC C    C    C 0 1 Y N N 1.410  21.727 34.025 9.544   7.623  0.722  C    YNC 1   
YNC N    N    N 0 1 N N N 2.699  21.869 33.546 9.216   8.513  1.730  N    YNC 2   
YNC O    O    O 0 1 N N N -3.418 25.088 35.590 11.987  3.007  -1.299 O    YNC 3   
YNC P    P    P 0 1 N N N -6.556 25.228 36.146 12.521  -0.443 -2.370 P    YNC 4   
YNC S    S    S 0 1 N N N 5.811  19.846 33.298 -10.022 -1.233 -2.429 S    YNC 5   
YNC C1   C1   C 0 1 Y N N -0.085 20.516 35.430 10.348  7.217  -1.403 C1   YNC 6   
YNC N1   N1   N 0 1 Y N N 1.142  20.762 34.930 10.032  8.058  -0.436 N1   YNC 7   
YNC O1   O1   O 0 1 N N N -5.886 24.165 35.095 11.343  0.575  -1.962 O1   YNC 8   
YNC P1   P1   P 0 1 N N N -5.344 23.547 28.968 7.497   -1.937 1.974  P1   YNC 9   
YNC C2   C2   C 0 1 Y N N -1.003 22.277 34.281 9.731   5.386  -0.158 C2   YNC 10  
YNC N2   N2   N 0 1 Y N N -1.149 21.257 35.188 10.201  5.914  -1.283 N2   YNC 11  
YNC O2   O2   O 0 1 N N N -5.554 26.340 36.500 13.937  0.152  -1.887 O2   YNC 12  
YNC P2   P2   P 0 1 N N N -2.791 24.170 27.778 4.889   -3.310 2.287  P2   YNC 13  
YNC C3   C3   C 0 1 Y N N 0.293  22.541 33.622 9.375   6.240  0.900  C3   YNC 14  
YNC N3   N3   N 0 1 Y N N 0.124  23.572 32.771 8.921   5.458  1.908  N3   YNC 15  
YNC O3   O3   O 0 1 N N N -7.810 25.735 35.368 12.289  -1.753 -1.720 O3   YNC 16  
YNC C4   C4   C 0 1 Y N N -1.197 23.944 32.834 8.975   4.209  1.546  C4   YNC 17  
YNC N4   N4   N 0 1 Y N N -1.882 23.188 33.752 9.468   4.113  0.279  N4   YNC 18  
YNC O4   O4   O 0 1 N N N -7.064 24.509 37.336 12.536  -0.633 -3.969 O4   YNC 19  
YNC C5   C5   C 0 1 N N R -3.335 23.306 34.075 9.677   2.876  -0.478 C5   YNC 20  
YNC N5   N5   N 0 1 N N N 3.045  23.502 27.217 -1.978  -4.231 -0.025 N5   YNC 21  
YNC O5   O5   O 0 1 N N N -5.425 23.253 30.545 8.006   -0.845 0.906  O5   YNC 22  
YNC C6   C6   C 0 1 N N R -3.711 24.737 34.207 11.140  2.386  -0.329 C6   YNC 23  
YNC N6   N6   N 0 1 N N N 4.685  20.815 29.548 -6.500  -2.549 -0.923 N6   YNC 24  
YNC O6   O6   O 0 1 N N N -5.393 22.283 28.222 8.220   -3.210 1.761  O6   YNC 25  
YNC C7   C7   C 0 1 N N S -5.218 24.677 33.932 11.004  0.869  -0.605 C7   YNC 26  
YNC O7   O7   O 0 1 N N N -3.899 24.249 28.935 5.917   -2.178 1.782  O7   YNC 27  
YNC C8   C8   C 0 1 N N R -5.346 23.573 32.893 9.515   0.570  -0.344 C8   YNC 28  
YNC O8   O8   O 0 1 N N N -3.331 23.948 26.400 5.537   -4.638 2.202  O8   YNC 29  
YNC C9   C9   C 0 1 N N N -5.356 24.278 31.527 9.382   -0.490 0.752  C9   YNC 30  
YNC O9   O9   O 0 1 N N N -2.003 22.846 28.156 3.574   -3.294 1.359  O9   YNC 31  
YNC C10  C10  C 0 1 N N N -1.020 22.730 29.269 2.519   -4.250 1.486  C10  YNC 32  
YNC O10  O10  O 0 1 N N N 5.248  17.455 32.233 -11.159 -0.826 -0.188 O10  YNC 33  
YNC C11  C11  C 0 1 N N N 0.261  22.136 28.669 1.429   -3.947 0.456  C11  YNC 34  
YNC O11  O11  O 0 1 N N N 5.037  23.092 29.594 -5.040  -3.079 -2.508 O11  YNC 35  
YNC C12  C12  C 0 1 N N N 1.378  22.109 29.746 0.876   -2.541 0.698  C12  YNC 36  
YNC O12  O12  O 0 1 N N N 2.262  21.599 26.200 -0.546  -4.839 -1.607 O12  YNC 37  
YNC C13  C13  C 0 1 N N N -0.037 20.722 28.070 2.022   -4.026 -0.952 C13  YNC 38  
YNC O13  O13  O 0 1 N N N 0.650  24.406 27.696 -0.257  -4.893 1.906  O13  YNC 39  
YNC C14  C14  C 0 1 N N R 0.710  22.968 27.421 0.300   -4.970 0.592  C14  YNC 40  
YNC O14  O14  O 0 1 N N N -1.855 25.330 28.068 4.472   -3.014 3.814  O14  YNC 41  
YNC C15  C15  C 0 1 N N N 2.084  22.597 26.899 -0.771  -4.676 -0.426 C15  YNC 42  
YNC O15  O15  O 0 1 N N N -6.426 24.561 28.658 7.781   -1.401 3.466  O15  YNC 43  
YNC C16  C16  C 0 1 N N N 4.457  23.286 26.799 -2.986  -3.851 -1.018 C16  YNC 44  
YNC O16  O16  O 0 1 N N N -4.152 22.815 32.982 8.902   1.797  0.086  O16  YNC 45  
YNC C17  C17  C 0 1 N N N 5.036  21.985 27.441 -4.256  -3.385 -0.303 C17  YNC 46  
YNC C18  C18  C 0 1 N N N 4.929  22.004 28.994 -5.292  -2.994 -1.325 C18  YNC 47  
YNC C19  C19  C 0 1 N N N 4.619  20.586 31.006 -7.507  -2.169 -1.916 C19  YNC 48  
YNC C20  C20  C 0 1 N N N 6.018  20.224 31.524 -8.777  -1.703 -1.202 C20  YNC 49  
YNC C21  C21  C 0 1 N N N 5.255  18.189 33.295 -11.301 -0.766 -1.391 C21  YNC 50  
YNC C22  C22  C 0 1 N N N 4.696  17.463 34.558 -12.604 -0.279 -1.972 C22  YNC 51  
YNC C23  C23  C 0 1 N N N 3.139  17.456 34.304 -13.569 0.071  -0.838 C23  YNC 52  
YNC C24  C24  C 0 1 N N N 2.389  17.009 35.512 -14.891 0.565  -1.428 C24  YNC 53  
YNC C25  C25  C 0 1 N N N 0.903  16.851 35.184 -15.856 0.915  -0.293 C25  YNC 54  
YNC C26  C26  C 0 1 N N N -0.003 16.726 36.415 -17.179 1.410  -0.883 C26  YNC 55  
YNC C27  C27  C 0 1 N N N 0.188  15.361 37.010 -18.144 1.760  0.251  C27  YNC 56  
YNC C28  C28  C 0 1 N N N -0.715 15.049 38.218 -19.466 2.254  -0.339 C28  YNC 57  
YNC C29  C29  C 0 1 N N N -0.488 13.600 38.747 -20.432 2.604  0.795  C29  YNC 58  
YNC C30  C30  C 0 1 N N N -1.405 12.615 37.967 -21.754 3.098  0.206  C30  YNC 59  
YNC C31  C31  C 0 1 N N N -1.336 11.195 38.517 -22.719 3.449  1.340  C31  YNC 60  
YNC C32  C32  C 0 1 N N N -2.026 11.119 39.897 -24.042 3.943  0.750  C32  YNC 61  
YNC C33  C33  C 0 1 N N N -2.053 9.788  40.477 -24.970 4.280  1.841  C33  YNC 62  
YNC C34  C34  C 0 1 N N N -2.083 8.659  41.048 -25.711 4.549  2.712  C34  YNC 63  
YNC HN   HN   H 0 1 N N N 3.291  21.184 33.972 9.342   9.465  1.597  HN   YNC 64  
YNC HNA  HNA  H 0 1 N N N 2.702  21.741 32.554 8.861   8.183  2.571  HNA  YNC 65  
YNC HO   HO   H 0 1 N N N -3.639 26.000 35.739 12.033  3.970  -1.223 HO   YNC 66  
YNC H1   H1   H 0 1 N N N -0.205 19.655 36.071 10.741  7.613  -2.328 H1   YNC 67  
YNC HO2  HO2  H 0 1 N N N -5.877 27.173 36.176 14.155  1.011  -2.275 HO2  YNC 68  
YNC H4   H4   H 0 1 N N N -1.639 24.729 32.239 8.673   3.372  2.159  H4   YNC 69  
YNC HO4  HO4  H 0 1 N N N -8.014 24.530 37.338 13.222  -1.235 -4.287 HO4  YNC 70  
YNC H5   H5   H 0 1 N N N -3.562 22.765 35.006 9.427   3.023  -1.529 H5   YNC 71  
YNC HN5  HN5  H 0 1 N N N 2.802  24.321 27.737 -2.180  -4.162 0.922  HN5  YNC 72  
YNC H6   H6   H 0 1 N N N -3.189 25.378 33.481 11.510  2.567  0.680  H6   YNC 73  
YNC HN6  HN6  H 0 1 N N N 4.538  20.034 28.941 -6.701  -2.480 0.023  HN6  YNC 74  
YNC H7   H7   H 0 1 N N N -5.616 25.639 33.576 11.635  0.299  0.077  H7   YNC 75  
YNC H8   H8   H 0 1 N N N -6.256 22.974 33.045 9.041   0.220  -1.261 H8   YNC 76  
YNC H9   H9   H 0 1 N N N -4.437 24.868 31.397 9.761   -0.090 1.692  H9   YNC 77  
YNC H9A  H9A  H 0 1 N N N -6.231 24.940 31.447 9.956   -1.373 0.474  H9A  YNC 78  
YNC H10  H10  H 0 1 N N N -0.813 23.722 29.697 2.914   -5.251 1.314  H10  YNC 79  
YNC H10A H10A H 0 0 N N N -1.413 22.067 30.054 2.097   -4.194 2.489  H10A YNC 80  
YNC H12  H12  H 0 1 N N N 2.295  21.683 29.313 1.680   -1.812 0.601  H12  YNC 81  
YNC H12A H12A H 0 0 N N N 1.578  23.134 30.092 0.099   -2.326 -0.036 H12A YNC 82  
YNC H12B H12B H 0 0 N N N 1.053  21.492 30.596 0.453   -2.485 1.701  H12B YNC 83  
YNC H13  H13  H 0 1 N N N 0.885  20.303 27.642 2.299   -5.057 -1.172 H13  YNC 84  
YNC H13A H13A H 0 0 N N N -0.407 20.058 28.865 1.283   -3.686 -1.677 H13A YNC 85  
YNC H13B H13B H 0 0 N N N -0.799 20.811 27.282 2.907   -3.392 -1.010 H13B YNC 86  
YNC HO13 HO13 H 0 0 N N N 0.926  24.888 26.925 -0.628  -4.027 2.125  HO13 YNC 87  
YNC H14  H14  H 0 1 N N N -0.012 22.749 26.620 0.696   -5.972 0.424  H14  YNC 88  
YNC HO14 HO14 H 0 0 N N N -1.707 25.825 27.271 4.041   -2.159 3.945  HO14 YNC 89  
YNC HO15 HO15 H 0 0 N N N -7.007 24.212 27.992 7.337   -0.568 3.675  HO15 YNC 90  
YNC H16  H16  H 0 1 N N N 4.498  23.196 25.703 -2.599  -3.041 -1.636 H16  YNC 91  
YNC H16A H16A H 0 0 N N N 5.063  24.146 27.120 -3.218  -4.710 -1.647 H16A YNC 92  
YNC H17  H17  H 0 1 N N N 4.476  21.120 27.057 -4.642  -4.194 0.315  H17  YNC 93  
YNC H17A H17A H 0 0 N N N 6.095  21.891 27.159 -4.024  -2.526 0.326  H17A YNC 94  
YNC H19  H19  H 0 1 N N N 4.267  21.500 31.506 -7.121  -1.359 -2.535 H19  YNC 95  
YNC H19A H19A H 0 0 N N N 3.923  19.761 31.218 -7.739  -3.028 -2.546 H19A YNC 96  
YNC H20  H20  H 0 1 N N N 6.707  21.071 31.391 -8.545  -0.844 -0.572 H20  YNC 97  
YNC H20A H20A H 0 0 N N N 6.409  19.346 30.989 -9.164  -2.513 -0.583 H20A YNC 98  
YNC H22  H22  H 0 1 N N N 5.089  16.438 34.631 -12.422 0.607  -2.581 H22  YNC 99  
YNC H22A H22A H 0 0 N N N 4.944  18.017 35.475 -13.040 -1.062 -2.592 H22A YNC 100 
YNC H23  H23  H 0 1 N N N 2.816  18.474 34.039 -13.751 -0.815 -0.229 H23  YNC 101 
YNC H23A H23A H 0 0 N N N 2.916  16.772 33.472 -13.132 0.854  -0.218 H23A YNC 102 
YNC H24  H24  H 0 1 N N N 2.791  16.043 35.852 -14.709 1.451  -2.036 H24  YNC 103 
YNC H24A H24A H 0 0 N N N 2.507  17.757 36.310 -15.328 -0.218 -2.047 H24A YNC 104 
YNC H25  H25  H 0 1 N N N 0.582  17.731 34.607 -16.039 0.030  0.315  H25  YNC 105 
YNC H25A H25A H 0 0 N N N 0.779  15.946 34.571 -15.420 1.699  0.326  H25A YNC 106 
YNC H26  H26  H 0 1 N N N 0.267  17.494 37.154 -16.997 2.295  -1.492 H26  YNC 107 
YNC H26A H26A H 0 0 N N N -1.054 16.857 36.117 -17.615 0.626  -1.503 H26A YNC 108 
YNC H27  H27  H 0 1 N N N -0.018 14.615 36.228 -18.326 0.874  0.860  H27  YNC 109 
YNC H27A H27A H 0 0 N N N 1.235  15.273 37.334 -17.708 2.543  0.871  H27A YNC 110 
YNC H28  H28  H 0 1 N N N -0.491 15.762 39.025 -19.284 3.140  -0.947 H28  YNC 111 
YNC H28A H28A H 0 0 N N N -1.767 15.157 37.915 -19.903 1.471  -0.959 H28A YNC 112 
YNC H29  H29  H 0 1 N N N 0.565  13.316 38.600 -20.614 1.719  1.404  H29  YNC 113 
YNC H29A H29A H 0 0 N N N -0.732 13.558 39.819 -19.995 3.388  1.415  H29A YNC 114 
YNC H30  H30  H 0 1 N N N -2.444 12.970 38.036 -21.572 3.984  -0.403 H30  YNC 115 
YNC H30A H30A H 0 0 N N N -1.092 12.601 36.913 -22.191 2.315  -0.414 H30A YNC 116 
YNC H31  H31  H 0 1 N N N -1.843 10.511 37.820 -22.901 2.563  1.949  H31  YNC 117 
YNC H31A H31A H 0 0 N N N -0.282 10.897 38.622 -22.283 4.232  1.959  H31A YNC 118 
YNC H32  H32  H 0 1 N N N -1.489 11.786 40.588 -23.860 4.828  0.141  H32  YNC 119 
YNC H32A H32A H 0 0 N N N -3.063 11.467 39.784 -24.478 3.159  0.130  H32A YNC 120 
YNC H34  H34  H 0 1 N N N -2.108 7.713  41.526 -26.373 4.789  3.490  H34  YNC 121 
# 
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 
YNC N   C    SING N N 1   
YNC C3  C    DOUB Y N 2   
YNC C   N1   SING Y N 3   
YNC N   HN   SING N N 4   
YNC N   HNA  SING N N 5   
YNC C6  O    SING N N 6   
YNC O   HO   SING N N 7   
YNC O1  P    SING N N 8   
YNC O3  P    DOUB N N 9   
YNC P   O2   SING N N 10  
YNC P   O4   SING N N 11  
YNC C20 S    SING N N 12  
YNC C21 S    SING N N 13  
YNC N1  C1   DOUB Y N 14  
YNC N2  C1   SING Y N 15  
YNC C1  H1   SING N N 16  
YNC C7  O1   SING N N 17  
YNC O6  P1   DOUB N N 18  
YNC O15 P1   SING N N 19  
YNC O7  P1   SING N N 20  
YNC P1  O5   SING N N 21  
YNC C3  C2   SING Y N 22  
YNC N4  C2   SING Y N 23  
YNC C2  N2   DOUB Y N 24  
YNC O2  HO2  SING N N 25  
YNC O8  P2   DOUB N N 26  
YNC P2  O14  SING N N 27  
YNC P2  O9   SING N N 28  
YNC P2  O7   SING N N 29  
YNC N3  C3   SING Y N 30  
YNC N3  C4   DOUB Y N 31  
YNC C4  N4   SING Y N 32  
YNC C4  H4   SING N N 33  
YNC N4  C5   SING N N 34  
YNC O4  HO4  SING N N 35  
YNC O16 C5   SING N N 36  
YNC C5  C6   SING N N 37  
YNC C5  H5   SING N N 38  
YNC C16 N5   SING N N 39  
YNC C15 N5   SING N N 40  
YNC N5  HN5  SING N N 41  
YNC O5  C9   SING N N 42  
YNC C7  C6   SING N N 43  
YNC C6  H6   SING N N 44  
YNC C18 N6   SING N N 45  
YNC N6  C19  SING N N 46  
YNC N6  HN6  SING N N 47  
YNC C8  C7   SING N N 48  
YNC C7  H7   SING N N 49  
YNC C9  C8   SING N N 50  
YNC C8  O16  SING N N 51  
YNC C8  H8   SING N N 52  
YNC C9  H9   SING N N 53  
YNC C9  H9A  SING N N 54  
YNC O9  C10  SING N N 55  
YNC C11 C10  SING N N 56  
YNC C10 H10  SING N N 57  
YNC C10 H10A SING N N 58  
YNC O10 C21  DOUB N N 59  
YNC C14 C11  SING N N 60  
YNC C13 C11  SING N N 61  
YNC C11 C12  SING N N 62  
YNC C18 O11  DOUB N N 63  
YNC C12 H12  SING N N 64  
YNC C12 H12A SING N N 65  
YNC C12 H12B SING N N 66  
YNC O12 C15  DOUB N N 67  
YNC C13 H13  SING N N 68  
YNC C13 H13A SING N N 69  
YNC C13 H13B SING N N 70  
YNC C14 O13  SING N N 71  
YNC O13 HO13 SING N N 72  
YNC C15 C14  SING N N 73  
YNC C14 H14  SING N N 74  
YNC O14 HO14 SING N N 75  
YNC O15 HO15 SING N N 76  
YNC C16 C17  SING N N 77  
YNC C16 H16  SING N N 78  
YNC C16 H16A SING N N 79  
YNC C17 C18  SING N N 80  
YNC C17 H17  SING N N 81  
YNC C17 H17A SING N N 82  
YNC C19 C20  SING N N 83  
YNC C19 H19  SING N N 84  
YNC C19 H19A SING N N 85  
YNC C20 H20  SING N N 86  
YNC C20 H20A SING N N 87  
YNC C21 C22  SING N N 88  
YNC C23 C22  SING N N 89  
YNC C22 H22  SING N N 90  
YNC C22 H22A SING N N 91  
YNC C23 C24  SING N N 92  
YNC C23 H23  SING N N 93  
YNC C23 H23A SING N N 94  
YNC C25 C24  SING N N 95  
YNC C24 H24  SING N N 96  
YNC C24 H24A SING N N 97  
YNC C25 C26  SING N N 98  
YNC C25 H25  SING N N 99  
YNC C25 H25A SING N N 100 
YNC C26 C27  SING N N 101 
YNC C26 H26  SING N N 102 
YNC C26 H26A SING N N 103 
YNC C27 C28  SING N N 104 
YNC C27 H27  SING N N 105 
YNC C27 H27A SING N N 106 
YNC C28 C29  SING N N 107 
YNC C28 H28  SING N N 108 
YNC C28 H28A SING N N 109 
YNC C30 C29  SING N N 110 
YNC C29 H29  SING N N 111 
YNC C29 H29A SING N N 112 
YNC C30 C31  SING N N 113 
YNC C30 H30  SING N N 114 
YNC C30 H30A SING N N 115 
YNC C31 C32  SING N N 116 
YNC C31 H31  SING N N 117 
YNC C31 H31A SING N N 118 
YNC C32 C33  SING N N 119 
YNC C32 H32  SING N N 120 
YNC C32 H32A SING N N 121 
YNC C33 C34  TRIP N N 122 
YNC C34 H34  SING N N 123 
# 
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 
YNC SMILES           ACDLabs              12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCC#C" 
YNC InChI            InChI                1.03  
;InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h1,22-24,28-30,34,45-46H,5-21H2,2-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1
;
YNC InChIKey         InChI                1.03  YPDKCQHYDROOAS-QSGBVPJFSA-N 
YNC SMILES_CANONICAL CACTVS               3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C" 
YNC SMILES           CACTVS               3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C" 
YNC SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)O" 
YNC SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC#C)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 
YNC "SYSTEMATIC NAME" ACDLabs              12.01 
;S-{(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} tetradec-13-ynethioate (non-preferred name)
;
YNC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 
"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tetradec-13-ynethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YNC "Create component"  2012-10-13 EBI  
YNC "Initial release"   2014-01-15 RCSB 
YNC "Modify descriptor" 2014-09-05 RCSB 
# 
