data_1CV
# 
_chem_comp.id                                    1CV 
_chem_comp.name                                  
"(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-sulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H46 N7 O19 P3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-07 
_chem_comp.pdbx_modified_date                    2013-07-12 
_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                        929.741 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1CV 
_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        4I4B 
_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 
1CV C1     C1   C 0 1 N N R 82.790 126.776 107.474 10.764  -1.520 0.448  C1   1CV 1   
1CV C2     C2   C 0 1 N N N 83.200 125.398 108.108 11.804  -2.076 1.423  C2   1CV 2   
1CV S2     S2   S 0 1 N N N 83.299 128.037 108.567 11.582  -1.040 -1.099 S2   1CV 3   
1CV C3     C3   C 0 1 N N S 84.208 124.596 107.208 12.393  -3.370 0.858  C3   1CV 4   
1CV O3     O3   O 0 1 N N N 86.488 123.160 106.366 13.609  -5.639 0.224  O3   1CV 5   
1CV C4     C4   C 0 1 N N N 84.815 123.510 108.061 13.340  -3.991 1.887  C4   1CV 6   
1CV O4     O4   O 0 1 N N N 85.808 121.407 107.482 14.783  -5.986 2.064  O4   1CV 7   
1CV C5     C5   C 0 1 N N N 85.808 122.611 107.261 13.920  -5.266 1.331  C5   1CV 8   
1CV C6     C6   C 0 1 N N N 83.557 124.089 105.917 11.262  -4.352 0.547  C6   1CV 9   
1CV O7     O7   O 0 1 N N N 85.221 125.550 106.832 13.116  -3.081 -0.340 O7   1CV 10  
1CV "C1'"  C1*  C 0 1 N N R 68.421 121.419 109.267 -7.168  -2.502 -0.657 C1*  1CV 11  
1CV C10    C10  C 0 1 N N R 73.350 122.060 104.644 1.222   6.198  -2.573 C10  1CV 12  
1CV O10    O10  O 0 1 N N N 73.715 122.698 103.437 0.697   7.502  -2.316 O10  1CV 13  
1CV C11    C11  C 0 1 N N N 72.325 123.016 105.349 0.116   5.157  -2.385 C11  1CV 14  
1CV C12    C12  C 0 1 N N N 71.157 123.221 104.393 -0.391  5.205  -0.942 C12  1CV 15  
1CV C13    C13  C 0 1 N N N 72.851 124.455 105.637 -1.039  5.462  -3.342 C13  1CV 16  
1CV C14    C14  C 0 1 N N N 71.784 122.347 106.585 0.671   3.763  -2.685 C14  1CV 17  
1CV N1A    N1A  N 0 1 Y N N 67.517 126.335 110.195 -7.269  -7.134 -3.006 N1A  1CV 18  
1CV O1A    O1A  O 0 1 N N N 66.765 119.207 103.778 -4.608  2.704  2.587  O1A  1CV 19  
1CV P1A    P1A  P 0 1 N N N 67.217 120.568 104.194 -3.981  1.839  1.562  P1A  1CV 20  
1CV S1P    S1P  S 0 1 N N N 80.962 126.846 107.086 9.960   -0.070 1.183  S1P  1CV 21  
1CV "C2'"  C2*  C 0 1 N N R 67.110 120.843 109.662 -7.938  -2.724 0.670  C2*  1CV 22  
1CV "O2'"  O2*  O 0 1 N N N 67.363 119.978 110.742 -9.210  -3.326 0.428  O2*  1CV 23  
1CV C2A    C2A  C 0 1 Y N N 67.540 125.313 111.075 -8.247  -6.256 -2.870 C2A  1CV 24  
1CV O2A    O2A  O 0 1 N N N 66.580 121.874 103.799 -2.951  0.826  2.273  O2A  1CV 25  
1CV P2A    P2A  P 0 1 N N N 69.734 121.500 102.878 -2.186  4.007  0.632  P2A  1CV 26  
1CV C2P    C2P  C 0 1 N N N 80.293 126.628 108.712 8.679   0.345  -0.033 C2P  1CV 27  
1CV "C3'"  C3*  C 0 1 N N S 66.673 120.160 108.358 -8.102  -1.276 1.195  C3*  1CV 28  
1CV "O3'"  O3*  O 0 1 N N N 65.806 119.137 108.713 -9.394  -0.767 0.860  O3*  1CV 29  
1CV "P3'"  P3*  P 0 1 N N N 64.221 119.258 108.268 -10.447 -0.253 1.965  P3*  1CV 30  
1CV N3A    N3A  N 0 1 Y N N 67.788 124.014 110.663 -8.083  -5.109 -2.245 N3A  1CV 31  
1CV O3A    O3A  O 0 1 N N N 68.732 120.516 103.572 -3.188  2.753  0.501  O3A  1CV 32  
1CV C3P    C3P  C 0 1 N N N 79.608 125.274 109.093 7.897   1.570  0.449  C3P  1CV 33  
1CV "C4'"  C4*  C 0 1 N N R 68.031 119.509 107.892 -7.003  -0.482 0.463  C4*  1CV 34  
1CV "O4'"  O4*  O 0 1 N N N 68.949 120.584 108.158 -6.270  -1.415 -0.348 O4*  1CV 35  
1CV C4A    C4A  C 0 1 Y N N 68.027 123.878 109.359 -6.907  -4.786 -1.717 C4A  1CV 36  
1CV O4A    O4A  O 0 1 N N N 70.772 120.614 102.127 -3.027  5.328  1.005  O4A  1CV 37  
1CV N4P    N4P  N 0 1 N N N 78.502 125.041 108.100 6.862   1.905  -0.533 N4P  1CV 38  
1CV "C5'"  C5*  C 0 1 N N N 68.054 119.263 106.408 -6.066  0.170  1.482  C5*  1CV 39  
1CV "O5'"  O5*  O 0 1 N N N 67.439 120.357 105.709 -5.122  0.998  0.800  O5*  1CV 40  
1CV C5A    C5A  C 0 1 Y N N 67.953 124.880 108.417 -5.835  -5.687 -1.835 C5A  1CV 41  
1CV O5A    O5A  O 0 1 N N N 69.229 122.729 102.123 -1.194  3.736  1.696  O5A  1CV 42  
1CV C5P    C5P  C 0 1 N N N 78.355 123.945 107.412 6.046   2.956  -0.319 C5P  1CV 43  
1CV O5P    O5P  O 0 1 N N N 79.133 122.952 107.571 6.167   3.623  0.687  O5P  1CV 44  
1CV C6A    C6A  C 0 1 Y N N 67.730 126.194 108.867 -6.059  -6.898 -2.511 C6A  1CV 45  
1CV N6A    N6A  N 0 1 N N N 67.676 127.305 108.091 -5.041  -7.825 -2.659 N6A  1CV 46  
1CV O6A    O6A  O 0 1 N N N 70.547 121.952 104.219 -1.423  4.233  -0.767 O6A  1CV 47  
1CV C6P    C6P  C 0 1 N N N 77.105 123.931 106.543 4.981   3.301  -1.328 C6P  1CV 48  
1CV N7A    N7A  N 0 1 Y N N 68.235 124.376 107.155 -4.769  -5.121 -1.221 N7A  1CV 49  
1CV O7A    O7A  O 0 1 N N N 64.067 118.473 106.934 -10.682 -1.324 2.959  O7A  1CV 50  
1CV C7P    C7P  C 0 1 N N N 76.914 122.495 105.953 4.200   4.525  -0.847 C7P  1CV 51  
1CV C8A    C8A  C 0 1 Y N N 68.380 123.057 107.410 -5.109  -3.958 -0.745 C8A  1CV 52  
1CV O8A    O8A  O 0 1 N N N 63.682 118.586 109.529 -9.855  1.048  2.706  O8A  1CV 53  
1CV N8P    N8P  N 0 1 N N N 75.716 122.531 105.085 3.165   4.861  -1.828 N8P  1CV 54  
1CV N9A    N9A  N 0 1 Y N N 68.268 122.717 108.691 -6.419  -3.706 -1.026 N9A  1CV 55  
1CV O9A    O9A  O 0 1 N N N 63.793 120.655 108.082 -11.837 0.126  1.246  O9A  1CV 56  
1CV C9P    C9P  C 0 1 N N N 74.605 121.844 105.462 2.349   5.911  -1.614 C9P  1CV 57  
1CV O9P    O9P  O 0 1 N N N 74.567 121.120 106.471 2.520   6.626  -0.650 O9P  1CV 58  
1CV H1     H1   H 0 1 N N N 83.320 126.922 106.521 10.015  -2.285 0.241  H1   1CV 59  
1CV H2     H2   H 0 1 N N N 83.671 125.585 109.084 12.599  -1.344 1.562  H2   1CV 60  
1CV H2A    H2A  H 0 1 N N N 82.293 124.791 108.249 11.328  -2.282 2.382  H2A  1CV 61  
1CV HS2    HS2  H 0 1 N N N 84.570 127.794 108.687 12.464  -0.108 -0.697 HS2  1CV 62  
1CV H4     H4   H 0 1 N N N 85.357 123.978 108.896 14.145  -3.291 2.109  H4   1CV 63  
1CV H4A    H4A  H 0 1 N N N 84.006 122.878 108.457 12.788  -4.212 2.801  H4A  1CV 64  
1CV HO4    HO4  H 0 1 N N N 86.396 120.973 106.875 15.129  -6.796 1.664  HO4  1CV 65  
1CV H6     H6   H 0 1 N N N 84.300 123.536 105.324 10.588  -3.910 -0.186 H6   1CV 66  
1CV H6A    H6A  H 0 1 N N N 82.718 123.423 106.167 11.682  -5.274 0.145  H6A  1CV 67  
1CV H6B    H6B  H 0 1 N N N 83.185 124.944 105.334 10.711  -4.573 1.461  H6B  1CV 68  
1CV HO7    HO7  H 0 1 N N N 86.000 125.089 106.544 13.849  -2.463 -0.218 HO7  1CV 69  
1CV "H1'"  H1*  H 0 1 N N N 69.118 121.429 110.118 -7.854  -2.219 -1.455 H1*  1CV 70  
1CV H10    H10  H 0 1 N N N 72.863 121.093 104.450 1.595   6.151  -3.596 H10  1CV 71  
1CV HO10   HO10 H 0 0 N N N 74.339 122.156 102.968 0.347   7.615  -1.421 HO10 1CV 72  
1CV H12    H12  H 0 1 N N N 70.436 123.933 104.822 0.432   4.988  -0.261 H12  1CV 73  
1CV H12A   H12A H 0 0 N N N 71.520 123.603 103.427 -0.786  6.198  -0.729 H12A 1CV 74  
1CV H13    H13  H 0 1 N N N 72.062 125.043 106.130 -0.691  5.374  -4.371 H13  1CV 75  
1CV H13A   H13A H 0 0 N N N 73.731 124.399 106.295 -1.849  4.754  -3.170 H13A 1CV 76  
1CV H13B   H13B H 0 0 N N N 73.131 124.939 104.690 -1.398  6.476  -3.165 H13B 1CV 77  
1CV H14    H14  H 0 1 N N N 71.065 123.016 107.080 1.403   3.492  -1.923 H14  1CV 78  
1CV H14A   H14A H 0 0 N N N 71.279 121.411 106.304 -0.143  3.039  -2.680 H14A 1CV 79  
1CV H14B   H14B H 0 0 N N N 72.612 122.125 107.274 1.150   3.765  -3.664 H14B 1CV 80  
1CV "H2'"  H2*  H 0 1 N N N 66.398 121.638 109.929 -7.351  -3.325 1.365  H2*  1CV 81  
1CV "HO2'" HO2* H 0 0 N N N 66.548 119.584 111.030 -9.160  -4.199 0.014  HO2* 1CV 82  
1CV H2AA   H2AA H 0 0 N N N 67.362 125.511 112.121 -9.215  -6.487 -3.287 H2AA 1CV 83  
1CV HO2A   HO2A H 0 0 N N N 65.834 121.705 103.236 -2.503  0.227  1.660  HO2A 1CV 84  
1CV H2P    H2P  H 0 1 N N N 81.121 126.777 109.420 9.146   0.567  -0.992 H2P  1CV 85  
1CV H2PA   H2PA H 0 0 N N N 79.541 127.418 108.856 7.998   -0.498 -0.146 H2PA 1CV 86  
1CV "H3'"  H3*  H 0 1 N N N 66.281 120.872 107.617 -7.947  -1.242 2.273  H3*  1CV 87  
1CV H3P    H3P  H 0 1 N N N 80.339 124.454 109.042 7.430   1.349  1.408  H3P  1CV 88  
1CV H3PA   H3PA H 0 0 N N N 79.195 125.334 110.111 8.578   2.414  0.562  H3PA 1CV 89  
1CV "H4'"  H4*  H 0 1 N N N 68.251 118.598 108.467 -7.456  0.282  -0.169 H4*  1CV 90  
1CV HO4A   HO4A H 0 0 N N N 70.946 120.986 101.270 -3.697  5.566  0.350  HO4A 1CV 91  
1CV HN4P   HN4P H 0 0 N N N 77.837 125.775 107.959 6.765   1.371  -1.337 HN4P 1CV 92  
1CV "H5'"  H5*  H 0 1 N N N 69.097 119.160 106.074 -6.649  0.778  2.174  H5*  1CV 93  
1CV "H5'A" H5*A H 0 0 N N N 67.505 118.336 106.186 -5.536  -0.605 2.036  H5*A 1CV 94  
1CV HN6A   HN6A H 0 0 N N N 67.474 128.101 108.662 -4.161  -7.641 -2.294 HN6A 1CV 95  
1CV HN6B   HN6B H 0 0 N N N 68.556 127.436 107.635 -5.208  -8.657 -3.128 HN6B 1CV 96  
1CV H6P    H6P  H 0 1 N N N 76.229 124.200 107.152 5.449   3.522  -2.288 H6P  1CV 97  
1CV H6PA   H6PA H 0 0 N N N 77.217 124.655 105.723 4.301   2.457  -1.441 H6PA 1CV 98  
1CV H7P    H7P  H 0 1 N N N 77.798 122.210 105.363 3.733   4.304  0.113  H7P  1CV 99  
1CV H7PA   H7PA H 0 0 N N N 76.767 121.770 106.767 4.881   5.369  -0.734 H7PA 1CV 100 
1CV H8A    H8A  H 0 1 N N N 68.572 122.333 106.632 -4.451  -3.292 -0.207 H8A  1CV 101 
1CV HO8A   HO8A H 0 0 N N N 63.311 117.741 109.304 -9.676  1.791  2.114  HO8A 1CV 102 
1CV HN8P   HN8P H 0 0 N N N 75.724 123.054 104.232 3.068   4.327  -2.632 HN8P 1CV 103 
1CV HO9A   HO9A H 0 0 N N N 63.512 120.784 107.184 -12.520 0.444  1.852  HO9A 1CV 104 
# 
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 
1CV S1P   C1     SING N N 1   
1CV C1    C2     SING N N 2   
1CV C1    S2     SING N N 3   
1CV C1    H1     SING N N 4   
1CV C3    C2     SING N N 5   
1CV C2    H2     SING N N 6   
1CV C2    H2A    SING N N 7   
1CV S2    HS2    SING N N 8   
1CV C6    C3     SING N N 9   
1CV O7    C3     SING N N 10  
1CV C3    C4     SING N N 11  
1CV O3    C5     DOUB N N 12  
1CV C5    C4     SING N N 13  
1CV C4    H4     SING N N 14  
1CV C4    H4A    SING N N 15  
1CV C5    O4     SING N N 16  
1CV O4    HO4    SING N N 17  
1CV C6    H6     SING N N 18  
1CV C6    H6A    SING N N 19  
1CV C6    H6B    SING N N 20  
1CV O7    HO7    SING N N 21  
1CV "O4'" "C1'"  SING N N 22  
1CV N9A   "C1'"  SING N N 23  
1CV "C1'" "C2'"  SING N N 24  
1CV "C1'" "H1'"  SING N N 25  
1CV O10   C10    SING N N 26  
1CV C10   C11    SING N N 27  
1CV C10   C9P    SING N N 28  
1CV C10   H10    SING N N 29  
1CV O10   HO10   SING N N 30  
1CV C12   C11    SING N N 31  
1CV C11   C13    SING N N 32  
1CV C11   C14    SING N N 33  
1CV O6A   C12    SING N N 34  
1CV C12   H12    SING N N 35  
1CV C12   H12A   SING N N 36  
1CV C13   H13    SING N N 37  
1CV C13   H13A   SING N N 38  
1CV C13   H13B   SING N N 39  
1CV C14   H14    SING N N 40  
1CV C14   H14A   SING N N 41  
1CV C14   H14B   SING N N 42  
1CV C6A   N1A    DOUB Y N 43  
1CV N1A   C2A    SING Y N 44  
1CV O1A   P1A    DOUB N N 45  
1CV O3A   P1A    SING N N 46  
1CV O2A   P1A    SING N N 47  
1CV P1A   "O5'"  SING N N 48  
1CV S1P   C2P    SING N N 49  
1CV "C3'" "C2'"  SING N N 50  
1CV "C2'" "O2'"  SING N N 51  
1CV "C2'" "H2'"  SING N N 52  
1CV "O2'" "HO2'" SING N N 53  
1CV N3A   C2A    DOUB Y N 54  
1CV C2A   H2AA   SING N N 55  
1CV O2A   HO2A   SING N N 56  
1CV O5A   P2A    DOUB N N 57  
1CV O4A   P2A    SING N N 58  
1CV P2A   O3A    SING N N 59  
1CV P2A   O6A    SING N N 60  
1CV C2P   C3P    SING N N 61  
1CV C2P   H2P    SING N N 62  
1CV C2P   H2PA   SING N N 63  
1CV "C4'" "C3'"  SING N N 64  
1CV "C3'" "O3'"  SING N N 65  
1CV "C3'" "H3'"  SING N N 66  
1CV "P3'" "O3'"  SING N N 67  
1CV O7A   "P3'"  DOUB N N 68  
1CV O9A   "P3'"  SING N N 69  
1CV "P3'" O8A    SING N N 70  
1CV C4A   N3A    SING Y N 71  
1CV N4P   C3P    SING N N 72  
1CV C3P   H3P    SING N N 73  
1CV C3P   H3PA   SING N N 74  
1CV "C5'" "C4'"  SING N N 75  
1CV "C4'" "O4'"  SING N N 76  
1CV "C4'" "H4'"  SING N N 77  
1CV C5A   C4A    DOUB Y N 78  
1CV N9A   C4A    SING Y N 79  
1CV O4A   HO4A   SING N N 80  
1CV C5P   N4P    SING N N 81  
1CV N4P   HN4P   SING N N 82  
1CV "O5'" "C5'"  SING N N 83  
1CV "C5'" "H5'"  SING N N 84  
1CV "C5'" "H5'A" SING N N 85  
1CV N7A   C5A    SING Y N 86  
1CV C5A   C6A    SING Y N 87  
1CV C6P   C5P    SING N N 88  
1CV C5P   O5P    DOUB N N 89  
1CV N6A   C6A    SING N N 90  
1CV N6A   HN6A   SING N N 91  
1CV N6A   HN6B   SING N N 92  
1CV C7P   C6P    SING N N 93  
1CV C6P   H6P    SING N N 94  
1CV C6P   H6PA   SING N N 95  
1CV N7A   C8A    DOUB Y N 96  
1CV N8P   C7P    SING N N 97  
1CV C7P   H7P    SING N N 98  
1CV C7P   H7PA   SING N N 99  
1CV C8A   N9A    SING Y N 100 
1CV C8A   H8A    SING N N 101 
1CV O8A   HO8A   SING N N 102 
1CV N8P   C9P    SING N N 103 
1CV N8P   HN8P   SING N N 104 
1CV O9A   HO9A   SING N N 105 
1CV C9P   O9P    DOUB N N 106 
# 
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 
1CV SMILES           ACDLabs              12.01 "O=C(O)CC(O)(C)CC(S)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" 
1CV InChI            InChI                1.03  
;InChI=1S/C27H46N7O19P3S2/c1-26(2,21(39)24(40)30-5-4-15(35)29-6-7-58-17(57)9-27(3,41)8-16(36)37)11-50-56(47,48)53-55(45,46)49-10-14-20(52-54(42,43)44)19(38)25(51-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-39,41,57H,4-11H2,1-3H3,(H,29,35)(H,30,40)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t14-,17-,19-,20-,21+,25-,27+/m1/s1
;
1CV InChIKey         InChI                1.03  YDFKRXILVYQATJ-NLYQEGKRSA-N 
1CV SMILES_CANONICAL CACTVS               3.370 "C[C@@](O)(C[C@H](S)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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)CC(O)=O" 
1CV SMILES           CACTVS               3.370 "C[C](O)(C[CH](S)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)CC(O)=O" 
1CV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@](C[C@H](S)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)(CC(=O)O)O" 
1CV SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CC(C)(CC(=O)O)O)S)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 
1CV "SYSTEMATIC NAME" ACDLabs              12.01 
"(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-sulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide" 
1CV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
;(3S,5R)-5-[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]ethylsulfanyl]-3-methyl-3-oxidanyl-5-sulfanyl-pentanoic acid
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1CV "Create component" 2012-12-07 RCSB 
1CV "Initial release"  2013-07-17 RCSB 
# 
