data_COT
# 
_chem_comp.id                                    COT 
_chem_comp.name                                  "COA-S-ACETYL TRYPTAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H48 N9 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        967.771 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     COT 
_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        1CJW 
_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 
COT C1T  C1T  C 0 1 N N N -9.863  48.424 35.162 -2.781 -0.878 13.455  C1T  COT 1   
COT CGT  CGT  C 0 1 Y N N -9.644  48.110 36.631 -3.541 -0.181 14.554  CGT  COT 2   
COT C11  CD2T C 0 1 Y N N -10.052 46.920 37.321 -3.025 0.177  15.877  C11  COT 3   
COT C12  CE2T C 0 1 Y N N -9.653  47.062 38.681 -4.087 0.809  16.550  C12  COT 4   
COT C13  CE3T C 0 1 Y N N -10.721 45.744 36.927 -1.789 0.031  16.510  C13  COT 5   
COT C14  CD1T C 0 1 Y N N -9.029  48.902 37.561 -4.820 0.223  14.508  C14  COT 6   
COT N11  NE1T N 0 1 Y N N -9.029  48.277 38.794 -5.164 0.817  15.692  N11  COT 7   
COT C15  CZ2T C 0 1 Y N N -9.897  46.077 39.647 -3.893 1.270  17.848  C15  COT 8   
COT C16  CZ3T C 0 1 Y N N -10.967 44.757 37.893 -1.621 0.491  17.785  C16  COT 9   
COT C17  CH2T C 0 1 Y N N -10.555 44.932 39.234 -2.667 1.109  18.456  C17  COT 10  
COT S    S    S 0 1 N N N -13.195 47.514 31.268 0.885  0.744  8.431   S    COT 11  
COT C6T  C6T  C 0 1 N N N -13.183 49.251 31.773 0.078  -0.490 9.487   C6T  COT 12  
COT C4T  C4T  C 0 1 N N N -12.845 49.375 33.242 -0.680 0.206  10.586  C4T  COT 13  
COT O5T  O5T  O 0 1 N N N -13.740 49.597 34.076 -0.677 1.417  10.650  O5T  COT 14  
COT N3T  N3T  N 0 1 N N N -11.557 49.226 33.572 -1.363 -0.515 11.496  N3T  COT 15  
COT C2T  C2T  C 0 1 N N N -11.108 49.314 34.968 -2.101 0.162  12.565  C2T  COT 16  
COT O11  OPB3 O 0 1 N N N -22.216 45.984 29.420 4.614  -1.556 -3.127  O11  COT 17  
COT PB   PB   P 0 1 N N R -23.483 45.308 28.718 3.710  -0.418 -3.821  PB   COT 18  
COT O12  OPB1 O 0 1 N N N -24.667 46.164 28.976 4.652  0.567  -4.677  O12  COT 19  
COT O13  OPB2 O 0 1 N N N -23.555 43.870 29.063 3.006  0.357  -2.775  O13  COT 20  
COT O14  OPA3 O 0 1 N N N -23.086 45.461 27.184 2.630  -1.109 -4.795  O14  COT 21  
COT O3B  O3*A O 0 1 N N N -20.654 41.438 22.813 -1.823 1.237  -9.960  O3B  COT 22  
COT PA   PA   P 0 1 N N S -23.841 45.376 25.791 1.766  0.080  -5.451  PA   COT 23  
COT O15  OPA2 O 0 1 N N N -25.072 44.563 25.967 1.092  0.848  -4.380  O15  COT 24  
COT O16  OPA1 O 0 1 N N N -23.972 46.753 25.257 2.741  1.057  -6.280  O16  COT 25  
COT O5B  O5*A O 0 1 N N N -22.800 44.542 24.942 0.661  -0.543 -6.442  O5B  COT 26  
COT C5B  C5*A C 0 1 N N N -22.332 43.286 25.445 -0.068 0.556  -6.989  C5B  COT 27  
COT C4B  C4*A C 0 1 N N R -21.089 42.906 24.690 -1.141 0.030  -7.946  C4B  COT 28  
COT C3B  C3*A C 0 1 N N S -21.243 41.523 24.110 -1.940 1.208  -8.536  C3B  COT 29  
COT O2B  O2*A O 0 1 N N N -20.056 39.401 24.506 -4.308 1.214  -9.185  O2B  COT 30  
COT O4B  O4*A O 0 1 N N N -19.956 42.881 25.587 -2.068 -0.802 -7.230  O4B  COT 31  
COT PC   PC   P 0 1 N N N -21.130 40.323 21.782 -1.253 2.691  -10.351 PC   COT 32  
COT O17  OPC1 O 0 1 N N N -21.288 41.070 20.503 -1.096 2.794  -11.950 O17  COT 33  
COT O18  OPC2 O 0 1 N N N -22.411 39.781 22.318 -2.277 3.824  -9.839  O18  COT 34  
COT O19  OPC3 O 0 1 N N N -20.005 39.343 21.781 0.065  2.893  -9.711  O19  COT 35  
COT C2B  C2*A C 0 1 N N R -20.511 40.631 25.095 -3.405 0.917  -8.117  C2B  COT 36  
COT C1B  C1*A C 0 1 N N R -19.407 41.544 25.578 -3.365 -0.606 -7.834  C1B  COT 37  
COT N9A  N9A  N 0 1 Y N N -18.919 41.130 26.911 -4.431 -0.989 -6.905  N9A  COT 38  
COT C8A  C8A  C 0 1 Y N N -19.488 41.435 28.130 -4.369 -0.945 -5.544  C8A  COT 39  
COT N7A  N7A  N 0 1 Y N N -18.805 40.899 29.125 -5.493 -1.356 -5.034  N7A  COT 40  
COT C5A  C5A  C 0 1 Y N N -17.764 40.211 28.525 -6.346 -1.690 -6.033  C5A  COT 41  
COT C6A  C6A  C 0 1 Y N N -16.696 39.447 29.027 -7.661 -2.182 -6.087  C6A  COT 42  
COT N6A  N6A  N 0 1 N N N -16.512 39.205 30.326 -8.373 -2.428 -4.926  N6A  COT 43  
COT N1A  N1A  N 0 1 Y N N -15.822 38.910 28.137 -8.206 -2.404 -7.279  N1A  COT 44  
COT C2A  C2A  C 0 1 Y N N -15.962 39.104 26.809 -7.535 -2.171 -8.392  C2A  COT 45  
COT N3A  N3A  N 0 1 Y N N -16.956 39.830 26.258 -6.301 -1.711 -8.390  N3A  COT 46  
COT C4A  C4A  C 0 1 Y N N -17.811 40.359 27.158 -5.676 -1.453 -7.246  C4A  COT 47  
COT N3P  N3P  N 0 1 N N N -16.618 46.295 33.142 3.122  -0.387 5.245   N3P  COT 48  
COT C4P  C4P  C 0 1 N N N -16.727 45.058 33.619 3.860  0.137  4.246   C4P  COT 49  
COT O5P  O5P  O 0 1 N N N -16.061 44.111 33.191 3.979  1.340  4.148   O5P  COT 50  
COT C6P  C6P  C 0 1 N N N -17.731 44.856 34.745 4.536  -0.770 3.251   C6P  COT 51  
COT C7P  C7P  C 0 1 N N N -18.668 43.677 34.494 5.302  0.073  2.230   C7P  COT 52  
COT N8P  N8P  N 0 1 N N N -19.366 43.766 33.212 5.959  -0.809 1.263   N8P  COT 53  
COT C9P  C9P  C 0 1 N N N -20.190 44.751 32.874 6.697  -0.284 0.264   C9P  COT 54  
COT OAP  O10P O 0 1 N N N -20.447 45.685 33.620 6.761  0.919  0.126   OAP  COT 55  
COT CBP  C11P C 0 1 N N R -20.831 44.656 31.490 7.440  -1.192 -0.680  CBP  COT 56  
COT OCP  O12P O 0 1 N N N -20.844 43.277 31.106 8.336  -0.417 -1.479  OCP  COT 57  
COT CDP  C13P C 0 1 N N N -20.079 45.502 30.419 6.441  -1.912 -1.587  CDP  COT 58  
COT CGP  C16P C 0 1 N N N -20.903 45.514 29.131 5.547  -0.883 -2.280  CGP  COT 59  
COT CEP  C14P C 0 1 N N N -18.700 44.906 30.148 5.577  -2.855 -0.747  CEP  COT 60  
COT CFP  C15P C 0 1 N N N -19.933 46.952 30.869 7.200  -2.720 -2.641  CFP  COT 61  
COT C2P  C2P  C 0 1 N N N -15.708 46.696 32.072 2.465  0.495  6.212   C2P  COT 62  
COT C1P  C1P  C 0 1 N N N -14.268 46.778 32.533 1.699  -0.348 7.233   C1P  COT 63  
COT H1T1 1H1T H 0 0 N N N -8.956  48.878 34.698 -3.472 -1.472 12.857  H1T1 COT 64  
COT H1T2 2H1T H 0 0 N N N -9.920  47.495 34.546 -2.026 -1.531 13.893  H1T2 COT 65  
COT HE3  HE3  H 0 1 N N N -11.045 45.598 35.882 -0.970 -0.448 15.994  HE3  COT 66  
COT HD1  HD1  H 0 1 N N N -8.598  49.894 37.348 -5.479 0.099  13.662  HD1  COT 67  
COT HNE  HNE  H 0 1 N N N -8.630  48.653 39.653 -6.036 1.189  15.896  HNE  COT 68  
COT HZ2  HZ2  H 0 1 N N N -9.581  46.198 40.697 -4.701 1.753  18.378  HZ2  COT 69  
COT HZ3  HZ3  H 0 1 N N N -11.490 43.832 37.594 -0.666 0.373  18.276  HZ3  COT 70  
COT HH2  HH2  H 0 1 N N N -10.753 44.148 39.984 -2.519 1.469  19.463  HH2  COT 71  
COT H6T1 1H6T H 0 0 N N N -12.500 49.862 31.137 -0.612 -1.084 8.888   H6T1 COT 72  
COT H6T2 2H6T H 0 0 N N N -14.142 49.761 31.524 0.833  -1.143 9.924   H6T2 COT 73  
COT HN3T HN3T H 0 0 N N N -10.935 49.050 32.782 -1.365 -1.483 11.445  HN3T COT 74  
COT H2T1 1H2T H 0 0 N N N -11.921 49.065 35.689 -1.410 0.756  13.163  H2T1 COT 75  
COT H2T2 2H2T H 0 0 N N N -10.928 50.366 35.288 -2.856 0.815  12.127  H2T2 COT 76  
COT HOB  HOB  H 0 1 N N N -25.420 45.762 28.558 5.091  0.023  -5.345  HOB  COT 77  
COT HOA  HOA  H 0 1 N N N -24.424 46.702 24.423 3.159  0.518  -6.965  HOA  COT 78  
COT HC51 1HC5 H 0 0 N N N -22.176 43.297 26.549 -0.543 1.115  -6.183  HC51 COT 79  
COT HC52 2HC5 H 0 0 N N N -23.114 42.492 25.410 0.612  1.210  -7.533  HC52 COT 80  
COT HC4  HC4  H 0 1 N N N -20.929 43.654 23.879 -0.674 -0.539 -8.748  HC4  COT 81  
COT HC3  HC3  H 0 1 N N N -22.311 41.233 23.976 -1.601 2.151  -8.107  HC3  COT 82  
COT HO2  HO2  H 0 1 N N N -19.597 38.842 25.122 -5.185 0.925  -8.897  HO2  COT 83  
COT HOC1 HOC1 H 0 0 N N N -21.572 40.404 19.887 -0.753 3.678  -12.141 HOC1 COT 84  
COT HOC2 HOC2 H 0 0 N N N -22.695 39.115 21.702 -3.122 3.656  -10.278 HOC2 COT 85  
COT HC2  HC2  H 0 1 N N N -21.147 40.251 25.928 -3.672 1.473  -7.219  HC2  COT 86  
COT HC1  HC1  H 0 1 N N N -18.517 41.497 24.907 -3.445 -1.171 -8.763  HC1  COT 87  
COT HC8  HC8  H 0 1 N N N -20.393 42.043 28.292 -3.513 -0.616 -4.973  HC8  COT 88  
COT HN61 1HN6 H 0 0 N N N -15.737 38.650 30.690 -9.280 -2.768 -4.976  HN61 COT 89  
COT HN62 2HN6 H 0 0 N N N -17.373 38.790 30.681 -7.964 -2.262 -4.062  HN62 COT 90  
COT HCA2 2HCA H 0 0 N N N -15.221 38.642 26.134 -8.015 -2.365 -9.339  HCA2 COT 91  
COT HN3  HN3  H 0 1 N N N -17.246 46.950 33.607 3.027  -1.349 5.323   HN3  COT 92  
COT H6P1 1H6P H 0 0 N N N -17.214 44.754 35.728 3.784  -1.369 2.737   H6P1 COT 93  
COT H6P2 2H6P H 0 0 N N N -18.307 45.790 34.939 5.230  -1.428 3.774   H6P2 COT 94  
COT H7P1 1H7P H 0 0 N N N -18.122 42.708 34.584 6.053  0.672  2.745   H7P1 COT 95  
COT H7P2 2H7P H 0 0 N N N -19.391 43.557 35.333 4.608  0.731  1.708   H7P2 COT 96  
COT HN8  HN8  H 0 1 N N N -19.267 43.067 32.475 5.864  -1.771 1.342   HN8  COT 97  
COT H11P H11P H 0 0 N N N -21.864 45.070 31.547 8.007  -1.926 -0.107  H11P COT 98  
COT HO12 HO12 H 0 0 N N N -21.242 43.217 30.245 7.796  0.218  -1.968  HO12 COT 99  
COT H161 1H16 H 0 0 N N N -20.910 44.520 28.624 5.006  -0.307 -1.529  H161 COT 100 
COT H162 2H16 H 0 0 N N N -20.412 46.100 28.319 6.162  -0.211 -2.879  H162 COT 101 
COT H141 1H14 H 0 0 N N N -18.161 45.511 29.381 4.944  -2.270 -0.080  H141 COT 102 
COT H142 2H14 H 0 0 N N N -18.103 44.793 31.083 4.952  -3.458 -1.405  H142 COT 103 
COT H143 3H14 H 0 0 N N N -18.760 43.830 29.861 6.220  -3.508 -0.157  H143 COT 104 
COT H151 1H15 H 0 0 N N N -19.394 47.557 30.102 7.867  -2.059 -3.196  H151 COT 105 
COT H152 2H15 H 0 0 N N N -20.919 47.402 31.130 7.786  -3.498 -2.151  H152 COT 106 
COT H153 3H15 H 0 0 N N N -19.443 47.024 31.868 6.490  -3.179 -3.329  H153 COT 107 
COT H2P1 1H2P H 0 0 N N N -15.808 46.023 31.188 3.217  1.094  6.727   H2P1 COT 108 
COT H2P2 2H2P H 0 0 N N N -16.034 47.655 31.606 1.771  1.153  5.690   H2P2 COT 109 
COT H1P1 1H1P H 0 0 N N N -13.888 45.780 32.856 0.948  -0.947 6.719   H1P1 COT 110 
COT H1P2 2H1P H 0 0 N N N -14.182 47.321 33.503 2.393  -1.006 7.756   H1P2 COT 111 
# 
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 
COT C1T CGT  SING N N 1   
COT C1T C2T  SING N N 2   
COT C1T H1T1 SING N N 3   
COT C1T H1T2 SING N N 4   
COT CGT C11  SING Y N 5   
COT CGT C14  DOUB Y N 6   
COT C11 C12  DOUB Y N 7   
COT C11 C13  SING Y N 8   
COT C12 N11  SING Y N 9   
COT C12 C15  SING Y N 10  
COT C13 C16  DOUB Y N 11  
COT C13 HE3  SING N N 12  
COT C14 N11  SING Y N 13  
COT C14 HD1  SING N N 14  
COT N11 HNE  SING N N 15  
COT C15 C17  DOUB Y N 16  
COT C15 HZ2  SING N N 17  
COT C16 C17  SING Y N 18  
COT C16 HZ3  SING N N 19  
COT C17 HH2  SING N N 20  
COT S   C6T  SING N N 21  
COT S   C1P  SING N N 22  
COT C6T C4T  SING N N 23  
COT C6T H6T1 SING N N 24  
COT C6T H6T2 SING N N 25  
COT C4T O5T  DOUB N N 26  
COT C4T N3T  SING N N 27  
COT N3T C2T  SING N N 28  
COT N3T HN3T SING N N 29  
COT C2T H2T1 SING N N 30  
COT C2T H2T2 SING N N 31  
COT O11 PB   SING N N 32  
COT O11 CGP  SING N N 33  
COT PB  O12  SING N N 34  
COT PB  O13  DOUB N N 35  
COT PB  O14  SING N N 36  
COT O12 HOB  SING N N 37  
COT O14 PA   SING N N 38  
COT O3B C3B  SING N N 39  
COT O3B PC   SING N N 40  
COT PA  O15  DOUB N N 41  
COT PA  O16  SING N N 42  
COT PA  O5B  SING N N 43  
COT O16 HOA  SING N N 44  
COT O5B C5B  SING N N 45  
COT C5B C4B  SING N N 46  
COT C5B HC51 SING N N 47  
COT C5B HC52 SING N N 48  
COT C4B C3B  SING N N 49  
COT C4B O4B  SING N N 50  
COT C4B HC4  SING N N 51  
COT C3B C2B  SING N N 52  
COT C3B HC3  SING N N 53  
COT O2B C2B  SING N N 54  
COT O2B HO2  SING N N 55  
COT O4B C1B  SING N N 56  
COT PC  O17  SING N N 57  
COT PC  O18  SING N N 58  
COT PC  O19  DOUB N N 59  
COT O17 HOC1 SING N N 60  
COT O18 HOC2 SING N N 61  
COT C2B C1B  SING N N 62  
COT C2B HC2  SING N N 63  
COT C1B N9A  SING N N 64  
COT C1B HC1  SING N N 65  
COT N9A C8A  SING Y N 66  
COT N9A C4A  SING Y N 67  
COT C8A N7A  DOUB Y N 68  
COT C8A HC8  SING N N 69  
COT N7A C5A  SING Y N 70  
COT C5A C6A  SING Y N 71  
COT C5A C4A  DOUB Y N 72  
COT C6A N6A  SING N N 73  
COT C6A N1A  DOUB Y N 74  
COT N6A HN61 SING N N 75  
COT N6A HN62 SING N N 76  
COT N1A C2A  SING Y N 77  
COT C2A N3A  DOUB Y N 78  
COT C2A HCA2 SING N N 79  
COT N3A C4A  SING Y N 80  
COT N3P C4P  SING N N 81  
COT N3P C2P  SING N N 82  
COT N3P HN3  SING N N 83  
COT C4P O5P  DOUB N N 84  
COT C4P C6P  SING N N 85  
COT C6P C7P  SING N N 86  
COT C6P H6P1 SING N N 87  
COT C6P H6P2 SING N N 88  
COT C7P N8P  SING N N 89  
COT C7P H7P1 SING N N 90  
COT C7P H7P2 SING N N 91  
COT N8P C9P  SING N N 92  
COT N8P HN8  SING N N 93  
COT C9P OAP  DOUB N N 94  
COT C9P CBP  SING N N 95  
COT CBP OCP  SING N N 96  
COT CBP CDP  SING N N 97  
COT CBP H11P SING N N 98  
COT OCP HO12 SING N N 99  
COT CDP CGP  SING N N 100 
COT CDP CEP  SING N N 101 
COT CDP CFP  SING N N 102 
COT CGP H161 SING N N 103 
COT CGP H162 SING N N 104 
COT CEP H141 SING N N 105 
COT CEP H142 SING N N 106 
COT CEP H143 SING N N 107 
COT CFP H151 SING N N 108 
COT CFP H152 SING N N 109 
COT CFP H153 SING N N 110 
COT C2P C1P  SING N N 111 
COT C2P H2P1 SING N N 112 
COT C2P H2P2 SING N N 113 
COT C1P H1P1 SING N N 114 
COT C1P H1P2 SING N N 115 
# 
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 
COT SMILES           ACDLabs              10.04 O=C(NCCc2c1ccccc1nc2)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O 
COT InChI            InChI                1.02b 
;InChI=1/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1/f/h35-37,48-49,51,53H,34H2
;
COT InChIKey         InChI                1.02b ZRDQFWRSRPZOSQ-YANOMAAHDW 
COT SMILES_CANONICAL CACTVS               3.341 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)NCCSCC(=O)NCCc4c[nH]c5ccccc45 
COT SMILES           CACTVS               3.341 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)NCCSCC(=O)NCCc4c[nH]c5ccccc45 
COT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO[P@@](=O)(O)O[P@@](=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)NCCSCC(=O)NCCc4c[nH]c5c4cccc5)O 
COT SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cccc5)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 
COT "SYSTEMATIC NAME" ACDLabs              10.04 
"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-17-(1H-indol-3-yl)-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15-triazaheptadec-1-yl dihydrogen diphosphate (non-preferred name)" 
COT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] hydrogen phosphate
;
# 
