data_SDX
# 
_chem_comp.id                                    SDX 
_chem_comp.name                                  "s-citryldethia Coenzyme A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H46 N7 O22 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-16 
_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                        925.620 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SDX 
_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        2R9E 
_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 
SDX C2   C2   C 0 1 N N N 12.357 61.517 -11.829 -13.078 -0.396 0.627  C2   SDX 1   
SDX O51  O51  O 0 1 N N N 8.758  61.421 -8.215  -18.917 -0.605 2.706  O51  SDX 2   
SDX C50  C50  C 0 1 N N N 8.975  60.821 -9.288  -17.838 -0.227 2.003  C50  SDX 3   
SDX O52  O52  O 0 1 N N N 8.052  60.245 -9.878  -17.912 0.706  1.239  O52  SDX 4   
SDX C40  C40  C 0 1 N N N 10.363 60.745 -9.934  -16.535 -0.966 2.167  C40  SDX 5   
SDX C20  C20  C 0 1 N N R 11.421 61.786 -9.513  -15.475 -0.338 1.260  C20  SDX 6   
SDX C30  C30  C 0 1 N N N 11.856 61.496 -8.092  -15.283 1.108  1.637  C30  SDX 7   
SDX O32  O32  O 0 1 N N N 11.820 60.320 -7.696  -15.492 1.977  0.823  O32  SDX 8   
SDX O31  O31  O 0 1 N N N 12.292 62.424 -7.365  -14.881 1.431  2.876  O31  SDX 9   
SDX O20  O20  O 0 1 N N N 10.864 63.105 -9.607  -15.903 -0.423 -0.101 O20  SDX 10  
SDX C3   C3   C 0 1 N N N 12.714 61.785 -10.384 -14.152 -1.089 1.426  C3   SDX 11  
SDX O2   O2   O 0 1 N N N 12.432 60.366 -12.224 -13.344 0.595  -0.010 O2   SDX 12  
SDX C1   C1   C 0 1 N N N 11.889 62.632 -12.758 -11.672 -0.937 0.628  C1   SDX 13  
SDX CP2  CP2  C 0 1 N N N 11.409 62.102 -14.129 -10.786 -0.056 -0.256 CP2  SDX 14  
SDX CP3  CP3  C 0 1 N N N 12.597 61.966 -15.096 -9.358  -0.606 -0.255 CP3  SDX 15  
SDX NP4  NP4  N 0 1 N N N 12.296 61.256 -16.326 -8.510  0.238  -1.101 NP4  SDX 16  
SDX CP5  CP5  C 0 1 N N N 12.465 61.876 -17.517 -7.203  -0.056 -1.251 CP5  SDX 17  
SDX OP5  OP5  O 0 1 N N N 12.887 63.021 -17.587 -6.729  -1.019 -0.686 OP5  SDX 18  
SDX CP6  CP6  C 0 1 N N N 12.095 61.127 -18.771 -6.331  0.811  -2.121 CP6  SDX 19  
SDX CP7  CP7  C 0 1 N N N 11.179 61.971 -19.677 -4.903  0.262  -2.120 CP7  SDX 20  
SDX NP8  NP8  N 0 1 N N N 9.888  62.023 -19.013 -4.052  1.108  -2.969 NP8  SDX 21  
SDX CP9  CP9  C 0 1 N N S 8.808  61.246 -19.537 -2.671  0.609  -2.992 CP9  SDX 22  
SDX OP9  OP9  O 0 1 N N N 9.182  59.989 -20.019 -2.453  -0.136 -4.191 OP9  SDX 23  
SDX CQ0  CQ0  C 0 1 N N R 7.546  61.302 -18.654 -1.701  1.792  -2.944 CQ0  SDX 24  
SDX OQ0  OQ0  O 0 1 N N N 7.290  62.703 -18.483 -1.828  2.561  -4.142 OQ0  SDX 25  
SDX CQ1  CQ1  C 0 1 N N N 7.384  60.551 -17.316 -0.268  1.272  -2.822 CQ1  SDX 26  
SDX CQ3  CQ3  C 0 1 N N N 8.318  61.070 -16.191 0.110   0.513  -4.096 CQ3  SDX 27  
SDX CQ4  CQ4  C 0 1 N N N 7.491  59.045 -17.510 0.688   2.451  -2.628 CQ4  SDX 28  
SDX CQ2  CQ2  C 0 1 N N N 5.958  60.839 -16.864 -0.167  0.331  -1.619 CQ2  SDX 29  
SDX OA6  OA6  O 0 1 N N N 5.017  60.439 -17.882 1.172   -0.155 -1.505 OA6  SDX 30  
SDX PA2  PA2  P 0 1 N N R 3.730  59.586 -17.396 1.640   -1.171 -0.348 PA2  SDX 31  
SDX OA4  OA4  O 0 1 N N N 3.127  60.270 -16.181 0.882   -2.580 -0.532 OA4  SDX 32  
SDX OA5  OA5  O 0 1 N N N 4.023  58.088 -17.286 1.305   -0.600 0.976  OA5  SDX 33  
SDX OA3  OA3  O 0 1 N N N 2.821  59.843 -18.696 3.231   -1.401 -0.446 OA3  SDX 34  
SDX PA1  PA1  P 0 1 N N S 2.957  59.034 -20.079 4.335   -2.022 0.548  PA1  SDX 35  
SDX OA1  OA1  O 0 1 N N N 4.296  58.347 -20.321 4.052   -1.585 1.933  OA1  SDX 36  
SDX OA2  OA2  O 0 1 N N N 1.691  58.243 -20.256 4.284   -3.629 0.470  OA2  SDX 37  
SDX OB5  OB5  O 0 1 N N N 2.938  60.282 -21.120 5.798   -1.510 0.112  OB5  SDX 38  
SDX CB5  CB5  C 0 1 N N N 1.787  61.135 -21.244 6.979   -1.802 0.860  CB5  SDX 39  
SDX CB4  CB4  C 0 1 N N R 1.826  61.842 -22.597 8.189   -1.168 0.171  CB4  SDX 40  
SDX CB3  CB3  C 0 1 N N S 2.254  60.920 -23.739 9.482   -1.566 0.909  CB3  SDX 41  
SDX OB3  OB3  O 0 1 N N N 1.661  61.389 -24.947 10.360  -2.276 0.034  OB3  SDX 42  
SDX PB3  PB3  P 0 1 N N N 0.384  60.705 -25.690 10.853  -3.782 0.318  PB3  SDX 43  
SDX OA8  OA8  O 0 1 N N N -0.015 61.839 -26.615 11.478  -3.852 1.658  OA8  SDX 44  
SDX OA9  OA9  O 0 1 N N N -0.601 60.383 -24.581 9.590   -4.780 0.262  OA9  SDX 45  
SDX OA7  OA7  O 0 1 N N N 0.995  59.482 -26.380 11.929  -4.215 -0.799 OA7  SDX 46  
SDX OB4  OB4  O 0 1 N N N 2.778  62.935 -22.582 8.089   0.265  0.228  OB4  SDX 47  
SDX CB1  CB1  C 0 1 N N R 3.829  62.651 -23.515 9.433   0.777  0.352  CB1  SDX 48  
SDX CB2  CB2  C 0 1 N N R 3.746  61.177 -23.849 10.109  -0.215 1.332  CB2  SDX 49  
SDX OB2  OB2  O 0 1 N N N 4.322  60.799 -25.117 11.526  -0.230 1.146  OB2  SDX 50  
SDX NA9  NA9  N 0 1 Y N N 5.097  62.969 -22.795 9.420   2.130  0.915  NA9  SDX 51  
SDX CA4  CA4  C 0 1 Y N N 6.181  63.439 -23.375 10.395  3.082  0.762  CA4  SDX 52  
SDX CA5  CA5  C 0 1 Y N N 7.140  63.660 -22.261 9.950   4.210  1.473  CA5  SDX 53  
SDX NA7  NA7  N 0 1 Y N N 6.542  63.299 -21.123 8.749   3.893  2.013  NA7  SDX 54  
SDX CA8  CA8  C 0 1 Y N N 5.295  62.877 -21.461 8.433   2.674  1.682  CA8  SDX 55  
SDX NA3  NA3  N 0 1 Y N N 6.519  63.726 -24.654 11.564  3.136  0.132  NA3  SDX 56  
SDX CA2  CA2  C 0 1 Y N N 7.749  64.210 -24.906 12.297  4.228  0.170  CA2  SDX 57  
SDX NA1  NA1  N 0 1 Y N N 8.698  64.419 -23.939 11.922  5.312  0.826  NA1  SDX 58  
SDX CA6  CA6  C 0 1 Y N N 8.475  64.180 -22.626 10.769  5.352  1.485  CA6  SDX 59  
SDX NA6  NA6  N 0 1 N N N 9.430  64.367 -21.678 10.384  6.492  2.169  NA6  SDX 60  
SDX HO51 HO51 H 0 0 N N N 7.839  61.342 -7.988  -19.730 -0.101 2.567  HO51 SDX 61  
SDX H40  H40  H 0 1 N N N 10.775 59.757 -9.681  -16.209 -0.901 3.205  H40  SDX 62  
SDX H40A H40A H 0 0 N N N 10.185 60.946 -11.001 -16.674 -2.012 1.895  H40A SDX 63  
SDX HO31 HO31 H 0 0 N N N 12.563 62.069 -6.526  -14.772 2.372  3.071  HO31 SDX 64  
SDX HO20 HO20 H 0 0 N N N 10.741 63.460 -8.735  -16.046 -1.327 -0.413 HO20 SDX 65  
SDX H3   H3   H 0 1 N N N 13.395 61.000 -10.025 -14.267 -2.112 1.070  H3   SDX 66  
SDX H3A  H3A  H 0 1 N N N 13.205 62.766 -10.307 -13.871 -1.100 2.479  H3A  SDX 67  
SDX H1   H1   H 0 1 N N N 11.052 63.158 -12.276 -11.283 -0.938 1.646  H1   SDX 68  
SDX H1A  H1A  H 0 1 N N N 12.745 63.299 -12.938 -11.674 -1.956 0.240  H1A  SDX 69  
SDX HP2  HP2  H 0 1 N N N 10.941 61.116 -13.991 -11.174 -0.056 -1.274 HP2  SDX 70  
SDX HP2A HP2A H 0 0 N N N 10.683 62.811 -14.552 -10.784 0.962  0.133  HP2A SDX 71  
SDX HP3  HP3  H 0 1 N N N 12.929 62.979 -15.365 -8.969  -0.606 0.764  HP3  SDX 72  
SDX HP3A HP3A H 0 0 N N N 13.364 61.377 -14.572 -9.360  -1.624 -0.643 HP3A SDX 73  
SDX HNP4 HNP4 H 0 0 N N N 11.965 60.313 -16.293 -8.889  1.008  -1.553 HNP4 SDX 74  
SDX HP6  HP6  H 0 1 N N N 13.014 60.882 -19.324 -6.719  0.812  -3.139 HP6  SDX 75  
SDX HP6A HP6A H 0 0 N N N 11.555 60.213 -18.484 -6.328  1.830  -1.733 HP6A SDX 76  
SDX HP7  HP7  H 0 1 N N N 11.589 62.984 -19.805 -4.514  0.262  -1.102 HP7  SDX 77  
SDX HP7A HP7A H 0 0 N N N 11.094 61.530 -20.681 -4.905  -0.757 -2.509 HP7A SDX 78  
SDX HNP8 HNP8 H 0 0 N N N 10.038 61.704 -18.077 -4.428  1.176  -3.903 HNP8 SDX 79  
SDX HP9  HP9  H 0 1 N N N 8.490  61.745 -20.464 -2.502  -0.034 -2.128 HP9  SDX 80  
SDX HOP9 HOP9 H 0 0 N N N 9.267  60.024 -20.965 -2.586  0.374  -5.002 HOP9 SDX 81  
SDX HQ0  HQ0  H 0 1 N N N 6.823  60.689 -19.212 -1.935  2.419  -2.083 HQ0  SDX 82  
SDX HOQ0 HOQ0 H 0 0 N N N 7.233  62.904 -17.556 -1.635  2.066  -4.949 HOQ0 SDX 83  
SDX HQ3  HQ3  H 0 1 N N N 9.337  61.193 -16.587 -0.088  1.141  -4.964 HQ3  SDX 84  
SDX HQ3A HQ3A H 0 0 N N N 7.948  62.039 -15.825 1.169   0.258  -4.066 HQ3A SDX 85  
SDX HQ3B HQ3B H 0 0 N N N 8.332  60.346 -15.363 -0.482  -0.400 -4.164 HQ3B SDX 86  
SDX HQ4  HQ4  H 0 1 N N N 7.517  58.814 -18.585 0.480   2.934  -1.674 HQ4  SDX 87  
SDX HQ4A HQ4A H 0 0 N N N 8.413  58.679 -17.034 1.717   2.090  -2.636 HQ4A SDX 88  
SDX HQ4B HQ4B H 0 0 N N N 6.621  58.554 -17.051 0.549   3.168  -3.437 HQ4B SDX 89  
SDX HQ2  HQ2  H 0 1 N N N 5.752  60.278 -15.941 -0.436  0.871  -0.712 HQ2  SDX 90  
SDX HQ2A HQ2A H 0 0 N N N 5.852  61.919 -16.684 -0.848  -0.509 -1.757 HQ2A SDX 91  
SDX HOA4 HOA4 H 0 0 N N N 3.001  59.632 -15.488 1.056   -3.013 -1.379 HOA4 SDX 92  
SDX HOA2 HOA2 H 0 0 N N N 1.300  58.076 -19.406 4.460   -3.986 -0.411 HOA2 SDX 93  
SDX HB5  HB5  H 0 1 N N N 0.871  60.530 -21.172 6.881   -1.397 1.867  HB5  SDX 94  
SDX HB5A HB5A H 0 0 N N N 1.794  61.883 -20.437 7.117   -2.882 0.915  HB5A SDX 95  
SDX HB4  HB4  H 0 1 N N N 0.798  62.194 -22.766 8.238   -1.495 -0.868 HB4  SDX 96  
SDX HB3  HB3  H 0 1 N N N 1.980  59.868 -23.574 9.249   -2.170 1.787  HB3  SDX 97  
SDX HOA9 HOA9 H 0 0 N N N -0.137 60.316 -23.755 9.131   -4.786 -0.589 HOA9 SDX 98  
SDX HOA7 HOA7 H 0 0 N N N 1.122  59.669 -27.303 12.270  -5.113 -0.689 HOA7 SDX 99  
SDX HB1  HB1  H 0 1 N N N 3.766  63.227 -24.450 9.937   0.770  -0.614 HB1  SDX 100 
SDX HB2  HB2  H 0 1 N N N 4.354  60.554 -23.176 9.856   0.025  2.365  HB2  SDX 101 
SDX HOB2 HOB2 H 0 0 N N N 3.633  60.716 -25.766 11.964  0.594  1.397  HOB2 SDX 102 
SDX HA8  HA8  H 0 1 N N N 4.560  62.516 -20.757 7.525   2.169  1.974  HA8  SDX 103 
SDX HA2  HA2  H 0 1 N N N 8.003  64.447 -25.928 13.242  4.239  -0.353 HA2  SDX 104 
SDX HNA6 HNA6 H 0 0 N N N 10.329 64.413 -22.114 10.958  7.274  2.170  HNA6 SDX 105 
SDX HNAA HNAA H 0 0 N N N 9.252  65.222 -21.190 9.539   6.509  2.646  HNAA SDX 106 
# 
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 
SDX C1  C2   SING N N 1   
SDX O2  C2   DOUB N N 2   
SDX C2  C3   SING N N 3   
SDX C50 O51  SING N N 4   
SDX O51 HO51 SING N N 5   
SDX C40 C50  SING N N 6   
SDX O52 C50  DOUB N N 7   
SDX C40 C20  SING N N 8   
SDX C40 H40  SING N N 9   
SDX C40 H40A SING N N 10  
SDX C3  C20  SING N N 11  
SDX O20 C20  SING N N 12  
SDX C20 C30  SING N N 13  
SDX C30 O32  DOUB N N 14  
SDX C30 O31  SING N N 15  
SDX O31 HO31 SING N N 16  
SDX O20 HO20 SING N N 17  
SDX C3  H3   SING N N 18  
SDX C3  H3A  SING N N 19  
SDX CP2 C1   SING N N 20  
SDX C1  H1   SING N N 21  
SDX C1  H1A  SING N N 22  
SDX CP3 CP2  SING N N 23  
SDX CP2 HP2  SING N N 24  
SDX CP2 HP2A SING N N 25  
SDX NP4 CP3  SING N N 26  
SDX CP3 HP3  SING N N 27  
SDX CP3 HP3A SING N N 28  
SDX CP5 NP4  SING N N 29  
SDX NP4 HNP4 SING N N 30  
SDX CP6 CP5  SING N N 31  
SDX OP5 CP5  DOUB N N 32  
SDX CP7 CP6  SING N N 33  
SDX CP6 HP6  SING N N 34  
SDX CP6 HP6A SING N N 35  
SDX CP7 NP8  SING N N 36  
SDX CP7 HP7  SING N N 37  
SDX CP7 HP7A SING N N 38  
SDX CP9 NP8  SING N N 39  
SDX NP8 HNP8 SING N N 40  
SDX OP9 CP9  SING N N 41  
SDX CP9 CQ0  SING N N 42  
SDX CP9 HP9  SING N N 43  
SDX OP9 HOP9 SING N N 44  
SDX CQ0 OQ0  SING N N 45  
SDX CQ0 CQ1  SING N N 46  
SDX CQ0 HQ0  SING N N 47  
SDX OQ0 HOQ0 SING N N 48  
SDX CQ4 CQ1  SING N N 49  
SDX CQ1 CQ2  SING N N 50  
SDX CQ1 CQ3  SING N N 51  
SDX CQ3 HQ3  SING N N 52  
SDX CQ3 HQ3A SING N N 53  
SDX CQ3 HQ3B SING N N 54  
SDX CQ4 HQ4  SING N N 55  
SDX CQ4 HQ4A SING N N 56  
SDX CQ4 HQ4B SING N N 57  
SDX OA6 CQ2  SING N N 58  
SDX CQ2 HQ2  SING N N 59  
SDX CQ2 HQ2A SING N N 60  
SDX OA6 PA2  SING N N 61  
SDX OA3 PA2  SING N N 62  
SDX PA2 OA5  DOUB N N 63  
SDX PA2 OA4  SING N N 64  
SDX OA4 HOA4 SING N N 65  
SDX PA1 OA3  SING N N 66  
SDX OB5 PA1  SING N N 67  
SDX OA1 PA1  DOUB N N 68  
SDX OA2 PA1  SING N N 69  
SDX OA2 HOA2 SING N N 70  
SDX CB5 OB5  SING N N 71  
SDX CB4 CB5  SING N N 72  
SDX CB5 HB5  SING N N 73  
SDX CB5 HB5A SING N N 74  
SDX CB3 CB4  SING N N 75  
SDX CB4 OB4  SING N N 76  
SDX CB4 HB4  SING N N 77  
SDX OB3 CB3  SING N N 78  
SDX CB2 CB3  SING N N 79  
SDX CB3 HB3  SING N N 80  
SDX PB3 OB3  SING N N 81  
SDX OA8 PB3  DOUB N N 82  
SDX OA7 PB3  SING N N 83  
SDX PB3 OA9  SING N N 84  
SDX OA9 HOA9 SING N N 85  
SDX OA7 HOA7 SING N N 86  
SDX CB1 OB4  SING N N 87  
SDX CB2 CB1  SING N N 88  
SDX CB1 NA9  SING N N 89  
SDX CB1 HB1  SING N N 90  
SDX OB2 CB2  SING N N 91  
SDX CB2 HB2  SING N N 92  
SDX OB2 HOB2 SING N N 93  
SDX CA4 NA9  SING Y N 94  
SDX NA9 CA8  SING Y N 95  
SDX NA3 CA4  DOUB Y N 96  
SDX CA4 CA5  SING Y N 97  
SDX CA6 CA5  DOUB Y N 98  
SDX CA5 NA7  SING N N 99  
SDX CA8 NA7  DOUB Y N 100 
SDX CA8 HA8  SING Y N 101 
SDX CA2 NA3  SING Y N 102 
SDX CA2 NA1  DOUB N N 103 
SDX CA2 HA2  SING Y N 104 
SDX NA1 CA6  SING Y N 105 
SDX CA6 NA6  SING N N 106 
SDX NA6 HNA6 SING N N 107 
SDX NA6 HNAA SING N N 108 
# 
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 
SDX SMILES           ACDLabs              10.04 O=C(O)C(O)(CC(=O)O)CC(=O)CCCNC(=O)CCNC(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 
SDX InChI            InChI                1.02b 
;InChI=1/C28H46N7O22P3/c1-27(2,21(41)24(42)31-7-5-16(37)30-6-3-4-14(36)8-28(45,26(43)44)9-17(38)39)11-54-60(51,52)57-59(49,50)53-10-15-20(56-58(46,47)48)19(40)25(55-15)35-13-34-18-22(29)32-12-33-23(18)35/h12-13,15,19-21,24-25,31,40-42,45H,3-11H2,1-2H3,(H,30,37)(H,38,39)(H,43,44)(H,49,50)(H,51,52)(H2,29,32,33)(H2,46,47,48)/t15-,19-,20-,21+,24+,25-,28-/m1/s1/f/h30,38,43,46-47,49,51H,29H2
;
SDX InChIKey         InChI                1.02b JCKIRWYQPYQCEC-KWVBMDNQDZ 
SDX 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@H](O)NCCC(=O)NCCCC(=O)C[C@@](O)(CC(O)=O)C(O)=O 
SDX 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)[CH](O)NCCC(=O)NCCCC(=O)C[C](O)(CC(O)=O)C(O)=O 
SDX 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@@H](NCCC(=O)NCCCC(=O)C[C@@](CC(=O)O)(C(=O)O)O)O)O 
SDX 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(NCCC(=O)NCCCC(=O)CC(CC(=O)O)(C(=O)O)O)O)O 
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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 
SDX "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R)-2-{(11S,12R,16R,18S)-20-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-11,12,16,18-tetrahydroxy-13,13-dimethyl-16,18-dioxido-2,7-dioxo-15,17,19-trioxa-6,10-diaza-16,18-diphosphaicos-1-yl}-2-hydroxybutanedioic acid (non-preferred name)
;
SDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"(2R)-2-[5-[3-[[(1S,2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-1,2-dihydroxy-3,3-dimethyl-butyl]amino]propanoylamino]-2-oxo-pentyl]-2-hydroxy-butanedioic acid" 
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