data_CA3
# 
_chem_comp.id                                    CA3 
_chem_comp.name                                  COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H54 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                     2002-01-29 
_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                        1009.850 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CA3 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1KUX 
_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 
CA3 N1     N1     N 0 1 Y N N 15.730 30.611 29.064 -11.033 8.233  1.011  N1     CA3 1   
CA3 C2     C2     C 0 1 Y N N 15.767 30.443 27.704 -11.854 7.219  1.216  C2     CA3 2   
CA3 N3     N3     N 0 1 Y N N 16.628 29.617 27.015 -11.480 5.965  1.065  N3     CA3 3   
CA3 C4     C4     C 0 1 Y N N 17.553 28.893 27.863 -10.241 5.669  0.689  C4     CA3 4   
CA3 C5     C5     C 0 1 Y N N 17.612 28.979 29.274 -9.327  6.712  0.464  C5     CA3 5   
CA3 C6     C6     C 0 1 Y N N 16.628 29.908 29.892 -9.773  8.033  0.638  C6     CA3 6   
CA3 N6     N6     N 0 1 N N N 16.545 30.114 31.215 -8.920  9.102  0.425  N6     CA3 7   
CA3 N7     N7     N 0 1 Y N N 18.600 28.164 29.780 -8.152  6.143  0.103  N7     CA3 8   
CA3 C8     C8     C 0 1 Y N N 19.130 27.590 28.704 -8.281  4.848  0.097  C8     CA3 9   
CA3 N9     N9     N 0 1 Y N N 18.547 27.980 27.488 -9.551  4.506  0.455  N9     CA3 10  
CA3 "C1'"  "C1'"  C 0 1 N N R 18.881 27.543 26.064 -10.084 3.145  0.564  "C1'"  CA3 11  
CA3 "C2'"  "C2'"  C 0 1 N N R 19.989 28.462 25.505 -10.702 2.688  -0.782 "C2'"  CA3 12  
CA3 "O2'"  "O2'"  O 0 1 N N N 19.567 29.600 24.958 -12.063 3.108  -0.887 "O2'"  CA3 13  
CA3 "C3'"  "C3'"  C 0 1 N N S 20.754 27.596 24.473 -10.606 1.143  -0.674 "C3'"  CA3 14  
CA3 "O3'"  "O3'"  O 0 1 N N N 20.241 27.780 23.124 -11.854 0.594  -0.244 "O3'"  CA3 15  
CA3 P3     P3     P 0 1 N N N 21.106 28.498 22.048 -12.328 -0.435 -1.388 P3     CA3 16  
CA3 O31    O31    O 0 1 N N N 22.214 29.373 22.690 -11.290 -1.663 -1.470 O31    CA3 17  
CA3 O32    O32    O 0 1 N N N 21.751 27.433 21.117 -13.795 -0.995 -1.030 O32    CA3 18  
CA3 O33    O33    O 0 1 N N N 20.156 29.371 21.196 -12.371 0.263  -2.692 O33    CA3 19  
CA3 "C4'"  "C4'"  C 0 1 N N R 20.567 26.182 25.010 -9.512  0.909  0.384  "C4'"  CA3 20  
CA3 "O4'"  "O4'"  O 0 1 N N N 19.456 26.189 25.969 -9.017  2.198  0.785  "O4'"  CA3 21  
CA3 "C5'"  "C5'"  C 0 1 N N N 21.860 25.747 25.692 -8.375  0.080  -0.217 "C5'"  CA3 22  
CA3 "O5'"  "O5'"  O 0 1 N N N 22.670 24.756 25.067 -7.418  -0.225 0.799  "O5'"  CA3 23  
CA3 P1     P1     P 0 1 N N R 23.616 23.927 25.967 -6.257  -1.094 0.100  P1     CA3 24  
CA3 O11    O11    O 0 1 N N N 23.723 22.482 25.445 -5.494  -0.190 -0.992 O11    CA3 25  
CA3 O12    O12    O 0 1 N N N 24.994 24.584 25.993 -6.856  -2.272 -0.566 O12    CA3 26  
CA3 O6     O6     O 0 1 N N N 23.041 23.981 27.388 -5.207  -1.585 1.217  O6     CA3 27  
CA3 P2     P2     P 0 1 N N S 23.569 23.749 28.805 -4.323  -2.750 0.545  P2     CA3 28  
CA3 O21    O21    O 0 1 N N N 24.776 22.801 28.770 -3.180  -2.091 -0.379 O21    CA3 29  
CA3 O22    O22    O 0 1 N N N 23.974 25.093 29.394 -5.193  -3.613 -0.286 O22    CA3 30  
CA3 O7     O7     O 0 1 N N N 22.431 23.118 29.636 -3.635  -3.636 1.700  O7     CA3 31  
CA3 CP8    CP8    C 0 1 N N N 20.109 23.486 30.659 -2.286  -5.602 2.094  CP8    CA3 32  
CA3 CP9    CP9    C 0 1 N N N 21.029 23.472 29.401 -2.965  -4.717 1.048  CP9    CA3 33  
CA3 CPA    CPA    C 0 1 N N N 20.025 22.034 31.212 -1.269  -4.773 2.882  CPA    CA3 34  
CA3 CPB    CPB    C 0 1 N N N 18.688 23.944 30.270 -3.340  -6.160 3.052  CPB    CA3 35  
CA3 CP7    CP7    C 0 1 N N R 20.792 24.492 31.675 -1.568  -6.759 1.396  CP7    CA3 36  
CA3 OP3    OP3    O 0 1 N N N 20.544 25.887 31.316 -2.532  -7.606 0.766  OP3    CA3 37  
CA3 CP6    CP6    C 0 1 N N N 20.346 24.376 33.180 -0.625  -6.211 0.356  CP6    CA3 38  
CA3 OP2    OP2    O 0 1 N N N 20.942 23.586 33.929 -0.903  -6.299 -0.821 OP2    CA3 39  
CA3 NP2    NP2    N 0 1 N N N 19.262 25.184 33.652 0.527   -5.623 0.735  NP2    CA3 40  
CA3 CP5    CP5    C 0 1 N N N 18.789 25.148 35.011 1.456   -5.114 -0.277 CP5    CA3 41  
CA3 CP4    CP4    C 0 1 N N N 17.862 23.950 35.280 2.675   -4.499 0.413  CP4    CA3 42  
CA3 CP3    CP3    C 0 1 N N N 16.649 23.868 34.371 3.631   -3.975 -0.627 CP3    CA3 43  
CA3 OP1    OP1    O 0 1 N N N 15.885 24.830 34.207 3.364   -4.083 -1.805 OP1    CA3 44  
CA3 NP1    NP1    N 0 1 N N N 16.493 22.583 33.758 4.783   -3.387 -0.249 NP1    CA3 45  
CA3 CP2    CP2    C 0 1 N N N 15.401 22.258 32.863 5.712   -2.878 -1.261 CP2    CA3 46  
CA3 CP1    CP1    C 0 1 N N N 15.449 22.082 31.614 6.931   -2.263 -0.570 CP1    CA3 47  
CA3 S      S      S 0 1 N N N 13.839 22.256 30.804 8.082   -1.633 -1.823 S      CA3 48  
CA3 CT2    CT2    C 0 1 N N N 10.874 21.207 34.796 17.070  3.017  -1.207 CT2    CA3 49  
CA3 CT3    CT3    C 0 1 Y N N 10.963 22.306 35.872 18.157  3.558  -0.315 CT3    CA3 50  
CA3 CT4    CT4    C 0 1 Y N N 10.472 22.236 37.226 19.270  2.799  0.261  CT4    CA3 51  
CA3 CT5    CT5    C 0 1 Y N N 10.790 23.499 37.861 20.020  3.721  1.014  CT5    CA3 52  
CA3 C11    0CT1   C 0 1 Y N N 9.795  21.230 37.997 19.677  1.467  0.185  C11    CA3 53  
CA3 CT6    CT6    C 0 1 Y N N 11.526 23.553 35.739 18.286  4.826  0.107  CT6    CA3 54  
CA3 NT6    NT6    N 0 1 Y N N 11.424 24.267 36.927 19.394  4.942  0.902  NT6    CA3 55  
CA3 CT7    CT7    C 0 1 Y N N 10.453 23.780 39.218 21.158  3.287  1.686  CT7    CA3 56  
CA3 CT9    CT9    C 0 1 Y N N 9.457  21.508 39.355 20.798  1.061  0.854  CT9    CA3 57  
CA3 CT8    CT8    C 0 1 Y N N 9.791  22.774 39.949 21.539  1.965  1.602  CT8    CA3 58  
CA3 CA1    CA1    C 0 1 N N N 12.880 20.724 30.887 9.391   -0.982 -0.749 CA1    CA3 59  
CA3 CA2    CA2    C 0 1 N N N 13.111 18.693 33.706 13.809  1.310  -0.672 CA2    CA3 60  
CA3 OA2    OA2    O 0 1 N N N 14.140 19.180 34.213 13.704  1.224  0.533  OA2    CA3 61  
CA3 NT1    NT1    N 0 1 N N N 11.857 18.982 34.127 14.899  1.890  -1.214 NT1    CA3 62  
CA3 CT1    CT1    C 0 1 N N N 11.599 19.906 35.259 15.956  2.416  -0.347 CT1    CA3 63  
CA3 CA3    CA3    C 0 1 N N N 13.734 19.472 30.819 10.505  -0.381 -1.610 CA3    CA3 64  
CA3 CA4    CA4    C 0 1 N N N 12.923 18.241 31.185 11.608  0.168  -0.704 CA4    CA3 65  
CA3 CA5    CA5    C 0 1 N N N 13.250 17.682 32.565 12.722  0.769  -1.564 CA5    CA3 66  
CA3 H2     H2     H 0 1 N N N 15.040 31.024 27.112 -12.870 7.426  1.519  H2     CA3 67  
CA3 H61    1H6    H 0 1 N N N 15.590 29.934 31.525 -8.003  8.944  0.152  H61    CA3 68  
CA3 H62    2H6    H 0 1 N N N 17.195 29.605 31.814 -9.240  10.010 0.548  H62    CA3 69  
CA3 H8     H8     H 0 1 N N N 19.960 26.871 28.808 -7.498  4.148  -0.154 H8     CA3 70  
CA3 "H1'"  "H1'"  H 0 1 N N N 17.913 27.584 25.512 -10.822 3.086  1.365  "H1'"  CA3 71  
CA3 "H2'"  "H2'"  H 0 1 N N N 20.627 28.815 26.349 -10.116 3.057  -1.624 "H2'"  CA3 72  
CA3 "HO'2" "2HO'" H 0 0 N N N 20.249 30.165 24.614 -12.061 4.074  -0.855 "HO'2" CA3 73  
CA3 "H3'"  "H3'"  H 0 1 N N N 21.831 27.865 24.372 -10.310 0.712  -1.631 "H3'"  CA3 74  
CA3 H32    H32    H 0 1 N N N 22.279 27.871 20.460 -14.041 -1.606 -1.739 H32    CA3 75  
CA3 H33    H33    H 0 1 N N N 20.684 29.809 20.539 ?       ?      ?      H33    CA3 76  
CA3 "H4'"  "H4'"  H 0 1 N N N 20.332 25.469 24.186 -9.933  0.390  1.245  "H4'"  CA3 77  
CA3 "H5'1" "1H5'" H 0 0 N N N 21.625 25.416 26.730 -7.892  0.648  -1.012 "H5'1" CA3 78  
CA3 "H5'2" "2H5'" H 0 0 N N N 22.484 26.650 25.888 -8.778  -0.847 -0.626 "H5'2" CA3 79  
CA3 H12    H12    H 0 1 N N N 25.575 24.075 26.546 ?       ?      ?      H12    CA3 80  
CA3 H22    H22    H 0 1 N N N 24.302 24.949 30.274 ?       ?      ?      H22    CA3 81  
CA3 HP91   1HP9   H 0 0 N N N 20.595 22.803 28.622 -2.213  -4.319 0.365  HP91   CA3 82  
CA3 HP92   2HP9   H 0 0 N N N 20.969 24.454 28.877 -3.689  -5.307 0.487  HP92   CA3 83  
CA3 HPA1   1HPA   H 0 0 N N N 21.028 21.592 31.417 -0.695  -5.428 3.536  HPA1   CA3 84  
CA3 HPA2   2HPA   H 0 0 N N N 19.367 22.044 32.112 -0.595  -4.270 2.188  HPA2   CA3 85  
CA3 HPA3   3HPA   H 0 0 N N N 19.692 21.299 30.443 -1.794  -4.029 3.482  HPA3   CA3 86  
CA3 HPB1   1HPB   H 0 0 N N N 18.261 23.325 29.447 -3.894  -5.336 3.503  HPB1   CA3 87  
CA3 HPB2   2HPB   H 0 0 N N N 18.030 23.954 31.170 -4.028  -6.801 2.502  HPB2   CA3 88  
CA3 HPB3   3HPB   H 0 0 N N N 18.695 24.929 29.747 -2.851  -6.739 3.835  HPB3   CA3 89  
CA3 HP7    HP7    H 0 1 N N N 21.863 24.194 31.591 -1.005  -7.334 2.131  HP7    CA3 90  
CA3 HP3    HP3    H 0 1 N N N 20.954 26.490 31.925 -3.007  -7.060 0.125  HP3    CA3 91  
CA3 HP2    HP2    H 0 1 N N N 18.807 25.813 32.991 0.741   -5.536 1.677  HP2    CA3 92  
CA3 HP51   1HP5   H 0 0 N N N 18.295 26.108 35.290 1.777   -5.933 -0.920 HP51   CA3 93  
CA3 HP52   2HP5   H 0 0 N N N 19.639 25.168 35.732 0.958   -4.354 -0.879 HP52   CA3 94  
CA3 HP41   1HP4   H 0 0 N N N 17.545 23.939 36.349 2.354   -3.680 1.056  HP41   CA3 95  
CA3 HP42   2HP4   H 0 0 N N N 18.440 22.997 35.240 3.174   -5.259 1.015  HP42   CA3 96  
CA3 HP1    HP1    H 0 1 N N N 17.190 21.868 33.968 4.997   -3.301 0.693  HP1    CA3 97  
CA3 HP21   1HP2   H 0 0 N N N 14.629 23.045 33.029 6.034   -3.698 -1.904 HP21   CA3 98  
CA3 HP22   2HP2   H 0 0 N N N 14.930 21.338 33.281 5.214   -2.118 -1.863 HP22   CA3 99  
CA3 HP11   1HP1   H 0 0 N N N 15.911 21.097 31.370 6.610   -1.444 0.073  HP11   CA3 100 
CA3 HP12   2HP1   H 0 0 N N N 16.202 22.759 31.147 7.430   -3.023 0.031  HP12   CA3 101 
CA3 HT21   1HT2   H 0 0 N N N 11.260 21.564 33.813 17.483  2.246  -1.857 HT21   CA3 102 
CA3 HT22   2HT2   H 0 0 N N N 9.818  21.005 34.502 16.663  3.825  -1.815 HT22   CA3 103 
CA3 HT10   0HT1   H 0 0 N N N 9.538  20.255 37.551 19.106  0.757  -0.395 HT10   CA3 104 
CA3 HT6    HT6    H 0 1 N N N 11.993 23.927 34.812 17.616  5.634  -0.144 HT6    CA3 105 
CA3 HNT6   6HNT   H 0 0 N N N 11.764 25.215 37.089 19.693  5.763  1.324  HNT6   CA3 106 
CA3 HT7    HT7    H 0 1 N N N 10.697 24.747 39.689 21.741  3.983  2.271  HT7    CA3 107 
CA3 HT9    HT9    H 0 1 N N N 8.934  20.740 39.949 21.110  0.028  0.799  HT9    CA3 108 
CA3 HT8    HT8    H 0 1 N N N 9.531  22.980 41.001 22.423  1.629  2.124  HT8    CA3 109 
CA3 HA11   1HA1   H 0 0 N N N 12.092 20.708 30.098 8.978   -0.210 -0.100 HA11   CA3 110 
CA3 HA12   2HA1   H 0 0 N N N 12.233 20.712 31.795 9.797   -1.790 -0.141 HA12   CA3 111 
CA3 HT1    HT1    H 0 1 N N N 11.120 18.512 33.601 14.983  1.959  -2.178 HT1    CA3 112 
CA3 HT11   1HT1   H 0 0 N N N 11.036 19.398 36.076 15.543  3.188  0.303  HT11   CA3 113 
CA3 HT12   2HT1   H 0 0 N N N 12.538 20.141 35.812 16.363  1.609  0.262  HT12   CA3 114 
CA3 HA31   1HA3   H 0 0 N N N 14.650 19.564 31.449 10.918  -1.152 -2.259 HA31   CA3 115 
CA3 HA32   2HA3   H 0 0 N N N 14.224 19.361 29.823 10.098  0.427  -2.218 HA32   CA3 116 
CA3 HA41   1HA4   H 0 0 N N N 13.031 17.452 30.405 11.195  0.940  -0.054 HA41   CA3 117 
CA3 HA42   2HA4   H 0 0 N N N 11.831 18.447 31.092 12.015  -0.639 -0.096 HA42   CA3 118 
CA3 HA51   1HA5   H 0 0 N N N 12.636 16.775 32.773 13.135  -0.002 -2.214 HA51   CA3 119 
CA3 HA52   2HA5   H 0 0 N N N 14.269 17.228 32.569 12.315  1.577  -2.173 HA52   CA3 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 
CA3 N1    C2     DOUB Y N 1   
CA3 N1    C6     SING Y N 2   
CA3 C2    N3     SING Y N 3   
CA3 C2    H2     SING N N 4   
CA3 N3    C4     DOUB Y N 5   
CA3 C4    C5     SING Y N 6   
CA3 C4    N9     SING Y N 7   
CA3 C5    C6     DOUB Y N 8   
CA3 C5    N7     SING Y N 9   
CA3 C6    N6     SING N N 10  
CA3 N6    H61    SING N N 11  
CA3 N6    H62    SING N N 12  
CA3 N7    C8     DOUB Y N 13  
CA3 C8    N9     SING Y N 14  
CA3 C8    H8     SING N N 15  
CA3 N9    "C1'"  SING N N 16  
CA3 "C1'" "C2'"  SING N N 17  
CA3 "C1'" "O4'"  SING N N 18  
CA3 "C1'" "H1'"  SING N N 19  
CA3 "C2'" "O2'"  SING N N 20  
CA3 "C2'" "C3'"  SING N N 21  
CA3 "C2'" "H2'"  SING N N 22  
CA3 "O2'" "HO'2" SING N N 23  
CA3 "C3'" "O3'"  SING N N 24  
CA3 "C3'" "C4'"  SING N N 25  
CA3 "C3'" "H3'"  SING N N 26  
CA3 "O3'" P3     SING N N 27  
CA3 P3    O31    DOUB N N 28  
CA3 P3    O32    SING N N 29  
CA3 P3    O33    SING N N 30  
CA3 O32   H32    SING N N 31  
CA3 O33   H33    SING N N 32  
CA3 "C4'" "O4'"  SING N N 33  
CA3 "C4'" "C5'"  SING N N 34  
CA3 "C4'" "H4'"  SING N N 35  
CA3 "C5'" "O5'"  SING N N 36  
CA3 "C5'" "H5'1" SING N N 37  
CA3 "C5'" "H5'2" SING N N 38  
CA3 "O5'" P1     SING N N 39  
CA3 P1    O11    DOUB N N 40  
CA3 P1    O12    SING N N 41  
CA3 P1    O6     SING N N 42  
CA3 O12   H12    SING N N 43  
CA3 O6    P2     SING N N 44  
CA3 P2    O21    DOUB N N 45  
CA3 P2    O22    SING N N 46  
CA3 P2    O7     SING N N 47  
CA3 O22   H22    SING N N 48  
CA3 O7    CP9    SING N N 49  
CA3 CP8   CP9    SING N N 50  
CA3 CP8   CPA    SING N N 51  
CA3 CP8   CPB    SING N N 52  
CA3 CP8   CP7    SING N N 53  
CA3 CP9   HP91   SING N N 54  
CA3 CP9   HP92   SING N N 55  
CA3 CPA   HPA1   SING N N 56  
CA3 CPA   HPA2   SING N N 57  
CA3 CPA   HPA3   SING N N 58  
CA3 CPB   HPB1   SING N N 59  
CA3 CPB   HPB2   SING N N 60  
CA3 CPB   HPB3   SING N N 61  
CA3 CP7   OP3    SING N N 62  
CA3 CP7   CP6    SING N N 63  
CA3 CP7   HP7    SING N N 64  
CA3 OP3   HP3    SING N N 65  
CA3 CP6   OP2    DOUB N N 66  
CA3 CP6   NP2    SING N N 67  
CA3 NP2   CP5    SING N N 68  
CA3 NP2   HP2    SING N N 69  
CA3 CP5   CP4    SING N N 70  
CA3 CP5   HP51   SING N N 71  
CA3 CP5   HP52   SING N N 72  
CA3 CP4   CP3    SING N N 73  
CA3 CP4   HP41   SING N N 74  
CA3 CP4   HP42   SING N N 75  
CA3 CP3   OP1    DOUB N N 76  
CA3 CP3   NP1    SING N N 77  
CA3 NP1   CP2    SING N N 78  
CA3 NP1   HP1    SING N N 79  
CA3 CP2   CP1    SING N N 80  
CA3 CP2   HP21   SING N N 81  
CA3 CP2   HP22   SING N N 82  
CA3 CP1   S      SING N N 83  
CA3 CP1   HP11   SING N N 84  
CA3 CP1   HP12   SING N N 85  
CA3 S     CA1    SING N N 86  
CA3 CT2   CT3    SING N N 87  
CA3 CT2   CT1    SING N N 88  
CA3 CT2   HT21   SING N N 89  
CA3 CT2   HT22   SING N N 90  
CA3 CT3   CT4    SING Y N 91  
CA3 CT3   CT6    DOUB Y N 92  
CA3 CT4   CT5    DOUB Y N 93  
CA3 CT4   C11    SING Y N 94  
CA3 CT5   NT6    SING Y N 95  
CA3 CT5   CT7    SING Y N 96  
CA3 C11   CT9    DOUB Y N 97  
CA3 C11   HT10   SING N N 98  
CA3 CT6   NT6    SING Y N 99  
CA3 CT6   HT6    SING N N 100 
CA3 NT6   HNT6   SING N N 101 
CA3 CT7   CT8    DOUB Y N 102 
CA3 CT7   HT7    SING N N 103 
CA3 CT9   CT8    SING Y N 104 
CA3 CT9   HT9    SING N N 105 
CA3 CT8   HT8    SING N N 106 
CA3 CA1   CA3    SING N N 107 
CA3 CA1   HA11   SING N N 108 
CA3 CA1   HA12   SING N N 109 
CA3 CA2   OA2    DOUB N N 110 
CA3 CA2   NT1    SING N N 111 
CA3 CA2   CA5    SING N N 112 
CA3 NT1   CT1    SING N N 113 
CA3 NT1   HT1    SING N N 114 
CA3 CT1   HT11   SING N N 115 
CA3 CT1   HT12   SING N N 116 
CA3 CA3   CA4    SING N N 117 
CA3 CA3   HA31   SING N N 118 
CA3 CA3   HA32   SING N N 119 
CA3 CA4   CA5    SING N N 120 
CA3 CA4   HA41   SING N N 121 
CA3 CA4   HA42   SING N N 122 
CA3 CA5   HA51   SING N N 123 
CA3 CA5   HA52   SING N N 124 
# 
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 
CA3 SMILES           ACDLabs              10.04 O=C(NCCc2c1ccccc1nc2)CCCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O 
CA3 InChI            InChI                1.02b 
;InChI=1/C36H54N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,41,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29-,30-,31+,35-/m1/s1/f/h38-40,51-52,54,56H,37H2
;
CA3 InChIKey         InChI                1.02b RFOXOYXMKJPZDH-AQRDVZHIDS 
CA3 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)NCCSCCCCC(=O)NCCc4c[nH]c5ccccc45 
CA3 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)NCCSCCCCC(=O)NCCc4c[nH]c5ccccc45 
CA3 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)NCCSCCCCC(=O)NCCc4c[nH]c5c4cccc5)O 
CA3 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)NCCSCCCCC(=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 
CA3 "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-20-(1H-indol-3-yl)-2,2-dimethyl-4,8,17-trioxo-12-thia-5,9,18-triazaicos-1-yl dihydrogen diphosphate (non-preferred name)" 
CA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-4-[[3-[2-[5-[2-(1H-indol-3-yl)ethylamino]-5-oxo-pentyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl] hydrogen phosphate
;
# 
