data_FA9
# 
_chem_comp.id                                    FA9 
_chem_comp.name                                  
;[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(3R,3AS,7AR)-10,11-DIMETHYL-1,4,6-TRIOXO-3-PHENYL-2,3,5,6,7,7A-HEXAHYDRO-1H-BENZO[G]PYRROLO[2,1-E]PTERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H43 N9 O16 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-30 
_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                        919.725 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FA9 
_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        2UXX 
_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 
FA9 O4     O4     O 0 1 N N N 70.070 56.702 35.383 -7.165  -2.490 2.007  O4     FA9 1   
FA9 O2     O2     O 0 1 N N N 69.392 56.468 30.918 -3.069  -2.144 0.368  O2     FA9 2   
FA9 C4     C4     C 0 1 N N N 69.262 56.802 34.466 -6.416  -2.172 1.109  C4     FA9 3   
FA9 N3     N3     N 0 1 N N N 69.642 56.345 33.195 -5.078  -2.257 1.269  N3     FA9 4   
FA9 C2     C2     C 0 1 N N N 69.042 56.859 32.035 -4.244  -1.838 0.303  C2     FA9 5   
FA9 N1     N1     N 0 1 N N N 68.034 57.823 32.156 -4.665  -1.090 -0.730 N1     FA9 6   
FA9 C10    C10    C 0 1 N N R 67.638 58.300 33.421 -6.049  -0.593 -0.768 C10    FA9 7   
FA9 C4A    C4A    C 0 1 N N S 67.862 57.431 34.683 -6.962  -1.683 -0.203 C4A    FA9 8   
FA9 C3B    BC3    C 0 1 N N R 66.698 56.417 34.907 -7.119  -2.864 -1.174 C3B    FA9 9   
FA9 CB1    BC1*   C 0 1 Y N N 66.800 55.070 34.160 -6.140  -3.964 -0.853 CB1    FA9 10  
FA9 CB2    BC2*   C 0 1 Y N N 67.597 54.025 34.648 -5.212  -4.360 -1.798 CB2    FA9 11  
FA9 CB3    BC3*   C 0 1 Y N N 67.658 52.809 33.966 -4.314  -5.369 -1.504 CB3    FA9 12  
FA9 CB4    BC4*   C 0 1 Y N N 66.910 52.631 32.802 -4.343  -5.981 -0.264 CB4    FA9 13  
FA9 CB5    BC5*   C 0 1 Y N N 66.109 53.664 32.325 -5.270  -5.583 0.681  CB5    FA9 14  
FA9 CB6    BC6*   C 0 1 Y N N 66.047 54.881 33.005 -6.166  -4.572 0.388  CB6    FA9 15  
FA9 C2B    BC2    C 0 1 N N N 66.705 56.120 36.413 -8.573  -3.307 -0.873 C2B    FA9 16  
FA9 C1B    BC1    C 0 1 N N N 67.457 57.283 37.048 -9.241  -2.057 -0.337 C1B    FA9 17  
FA9 O1B    BO1    O 0 1 N N N 68.664 56.805 37.649 -10.437 -1.915 -0.191 O1B    FA9 18  
FA9 N5     N5     N 0 1 N N N 67.752 58.231 35.948 -8.315  -1.132 -0.046 N5     FA9 19  
FA9 C5A    C5A    C 0 1 Y N N 67.321 59.563 35.923 -8.527  0.219  0.278  C5A    FA9 20  
FA9 C6     C6     C 0 1 Y N N 67.217 60.221 37.145 -9.795  0.702  0.537  C6     FA9 21  
FA9 C7     C7     C 0 1 Y N N 66.789 61.538 37.212 -9.972  2.043  0.832  C7     FA9 22  
FA9 C7M    C7M    C 0 1 N N N 66.704 62.198 38.588 -11.352 2.575  1.123  C7M    FA9 23  
FA9 C8     C8     C 0 1 Y N N 66.451 62.214 36.035 -8.882  2.893  0.860  C8     FA9 24  
FA9 C8M    C8M    C 0 1 N N N 65.971 63.666 36.049 -9.080  4.353  1.176  C8M    FA9 25  
FA9 C9     C9     C 0 1 Y N N 66.547 61.555 34.815 -7.613  2.414  0.602  C9     FA9 26  
FA9 C9A    C9A    C 0 1 Y N N 66.976 60.227 34.745 -7.419  1.068  0.312  C9A    FA9 27  
FA9 N10    N10    N 0 1 N N N 67.067 59.572 33.501 -6.121  0.594  0.099  N10    FA9 28  
FA9 "C1'"  C1*    C 0 1 N N N 66.443 60.162 32.285 -5.242  1.662  -0.396 "C1'"  FA9 29  
FA9 "C2'"  C2*    C 0 1 N N S 67.454 60.875 31.375 -3.792  1.338  -0.032 "C2'"  FA9 30  
FA9 "O2'"  O2*    O 0 1 N N N 68.301 61.694 32.172 -3.682  1.169  1.383  "O2'"  FA9 31  
FA9 "C3'"  C3*    C 0 1 N N S 66.719 61.747 30.351 -2.885  2.486  -0.481 "C3'"  FA9 32  
FA9 "O3'"  O3*    O 0 1 N N N 65.833 60.920 29.603 -2.994  2.654  -1.895 "O3'"  FA9 33  
FA9 "C4'"  C4*    C 0 1 N N R 67.623 62.503 29.355 -1.434  2.162  -0.116 "C4'"  FA9 34  
FA9 "O4'"  O4*    O 0 1 N N N 68.853 62.944 29.955 -1.325  1.993  1.298  "O4'"  FA9 35  
FA9 "C5'"  C5*    C 0 1 N N N 66.859 63.726 28.859 -0.528  3.309  -0.565 "C5'"  FA9 36  
FA9 "O5'"  O5*    O 0 1 N N N 67.459 64.311 27.709 0.837   2.957  -0.331 "O5'"  FA9 37  
FA9 P      P      P 0 1 N N R 66.662 65.429 26.873 2.068   3.933  -0.685 P      FA9 38  
FA9 O1P    O1P    O 0 1 N N N 67.647 66.203 26.093 1.992   4.325  -2.111 O1P    FA9 39  
FA9 O2P    O2P    O 0 1 N N N 65.511 64.788 26.202 1.992   5.250  0.238  O2P    FA9 40  
FA9 O3P    O3P    O 0 1 N N N 66.022 66.390 27.982 3.457   3.166  -0.413 O3P    FA9 41  
FA9 PA     AP     P 0 1 N N R 66.869 67.408 28.866 4.987   3.439  -0.834 PA     FA9 42  
FA9 O1A    AO1    O 0 1 N N N 66.000 67.865 29.971 5.191   3.067  -2.387 O1A    FA9 43  
FA9 O2A    AO2    O 0 1 N N N 68.188 66.817 29.165 5.309   4.868  -0.622 O2A    FA9 44  
FA9 OA5    AO5*   O 0 1 N N N 67.072 68.623 27.827 5.962   2.530  0.068  OA5    FA9 45  
FA9 CA5    AC5*   C 0 1 N N N 66.158 69.725 27.790 7.387   2.620  0.008  CA5    FA9 46  
FA9 CA4    AC4*   C 0 1 N N R 66.901 71.049 27.953 8.004   1.622  0.990  CA4    FA9 47  
FA9 OA4    AO4*   O 0 1 N N N 65.962 72.142 27.777 7.723   0.279  0.562  OA4    FA9 48  
FA9 CA3    AC3*   C 0 1 N N S 67.440 71.195 29.376 9.536   1.786  1.011  CA3    FA9 49  
FA9 OA3    AO3*   O 0 1 N N N 68.812 71.557 29.290 9.984   2.131  2.323  OA3    FA9 50  
FA9 CA2    AC2*   C 0 1 N N R 66.635 72.355 29.962 10.072  0.391  0.605  CA2    FA9 51  
FA9 OA2    AO2*   O 0 1 N N N 67.435 73.111 30.878 11.209  0.033  1.393  OA2    FA9 52  
FA9 CA1    AC1*   C 0 1 N N R 66.368 73.160 28.707 8.865   -0.527 0.925  CA1    FA9 53  
FA9 N9A    AN9    N 0 1 Y N N 65.239 74.103 28.812 8.915   -1.747 0.116  N9A    FA9 54  
FA9 C8A    AC8    C 0 1 Y N N 64.100 73.934 29.494 8.348   -1.924 -1.111 C8A    FA9 55  
FA9 N7A    AN7    N 0 1 Y N N 63.327 75.012 29.326 8.588   -3.128 -1.542 N7A    FA9 56  
FA9 C5C    AC5    C 0 1 Y N N 63.977 75.861 28.532 9.323   -3.798 -0.622 C5C    FA9 57  
FA9 C4C    AC4    C 0 1 Y N N 65.189 75.282 28.201 9.546   -2.918 0.450  C4C    FA9 58  
FA9 N3A    AN3    N 0 1 Y N N 66.043 75.935 27.398 10.256  -3.336 1.493  N3A    FA9 59  
FA9 C2A    AC2    C 0 1 Y N N 65.735 77.127 26.916 10.748  -4.557 1.523  C2A    FA9 60  
FA9 N1A    AN1    N 0 1 Y N N 64.581 77.711 27.211 10.567  -5.419 0.539  N1A    FA9 61  
FA9 C6A    AC6    C 0 1 Y N N 63.683 77.112 28.007 9.863   -5.093 -0.541 C6A    FA9 62  
FA9 N6A    AN6    N 0 1 N N N 62.535 77.714 28.290 9.681   -6.002 -1.568 N6A    FA9 63  
FA9 H3     H3     H 0 1 N N N 70.350 55.643 33.115 -4.716  -2.625 2.091  H3     FA9 64  
FA9 H1     H1     H 0 1 N N N 67.589 58.178 31.334 -4.054  -0.878 -1.454 H1     FA9 65  
FA9 "HB'"  "HB'"  H 0 1 N N N 65.783 56.883 34.511 -7.013  -2.538 -2.209 "HB'"  FA9 66  
FA9 "HB1'" "1HB'" H 0 0 N N N 65.679 56.055 36.805 -9.066  -3.641 -1.786 "HB1'" FA9 67  
FA9 "HB2'" "2HB'" H 0 0 N N N 67.182 55.154 36.637 -8.583  -4.097 -0.123 "HB2'" FA9 68  
FA9 HBA    HBA    H 0 1 N N N 68.166 54.162 35.556 -5.189  -3.883 -2.766 HBA    FA9 69  
FA9 HBB    HBB    H 0 1 N N N 65.415 55.675 32.635 -6.887  -4.259 1.128  HBB    FA9 70  
FA9 HBC    HBC    H 0 1 N N N 68.281 52.009 34.338 -3.589  -5.680 -2.242 HBC    FA9 71  
FA9 HBD    HBD    H 0 1 N N N 66.953 51.691 32.271 -3.642  -6.769 -0.035 HBD    FA9 72  
FA9 HBE    HBE    H 0 1 N N N 65.532 53.523 31.423 -5.293  -6.062 1.649  HBE    FA9 73  
FA9 H6     H6     H 0 1 N N N 67.473 59.698 38.054 -10.645 0.036  0.509  H6     FA9 74  
FA9 H7M1   1H7M   H 0 0 N N N 66.684 61.422 39.367 -11.552 2.501  2.192  H7M1   FA9 75  
FA9 H7M2   2H7M   H 0 0 N N N 67.580 62.845 38.739 -11.411 3.619  0.813  H7M2   FA9 76  
FA9 H7M3   3H7M   H 0 0 N N N 65.787 62.802 38.649 -12.090 1.991  0.574  H7M3   FA9 77  
FA9 H8M1   1H8M   H 0 0 N N N 65.856 64.005 37.089 -8.999  4.506  2.252  H8M1   FA9 78  
FA9 H8M2   2H8M   H 0 0 N N N 66.709 64.301 35.537 -8.317  4.942  0.666  H8M2   FA9 79  
FA9 H8M3   3H8M   H 0 0 N N N 65.003 63.737 35.531 -10.068 4.667  0.838  H8M3   FA9 80  
FA9 H9     H9     H 0 1 N N N 66.286 62.078 33.907 -6.768  3.087  0.624  H9     FA9 81  
FA9 "H11'" 1H1*   H 0 0 N N N 65.973 59.351 31.710 -5.336  1.737  -1.479 "H11'" FA9 82  
FA9 "H12'" 2H1*   H 0 0 N N N 65.713 60.914 32.620 -5.529  2.609  0.060  "H12'" FA9 83  
FA9 "H2'"  H2*    H 0 1 N N N 68.053 60.124 30.840 -3.488  0.418  -0.532 "H2'"  FA9 84  
FA9 HA     HA     H 0 1 N N N 69.104 61.877 31.698 -4.009  1.922  1.895  HA     FA9 85  
FA9 "H3'"  H3*    H 0 1 N N N 66.200 62.519 30.939 -3.188  3.405  0.019  "H3'"  FA9 86  
FA9 HB     HB     H 0 1 N N N 65.058 60.736 30.121 -2.740  1.873  -2.405 HB     FA9 87  
FA9 "H4'"  H4*    H 0 1 N N N 67.880 61.816 28.536 -1.131  1.242  -0.616 "H4'"  FA9 88  
FA9 HC     HC     H 0 1 N N N 69.517 63.041 29.282 -1.580  2.774  1.808  HC     FA9 89  
FA9 "H51'" 1H5*   H 0 0 N N N 65.836 63.417 28.600 -0.677  3.496  -1.628 "H51'" FA9 90  
FA9 "H52'" 2H5*   H 0 0 N N N 66.868 64.477 29.662 -0.773  4.209  -0.000 "H52'" FA9 91  
FA9 H2P    H2P    H 0 1 N N N 64.813 64.651 26.832 2.036   5.068  1.187  H2P    FA9 92  
FA9 "HA'"  "HA'"  H 0 1 N N N 66.517 67.963 30.762 4.997   2.144  -2.599 "HA'"  FA9 93  
FA9 "HA1'" "1HA'" H 0 0 N N N 65.633 69.724 26.823 7.723   2.390  -1.003 "HA1'" FA9 94  
FA9 "HA2'" "2HA'" H 0 0 N N N 65.440 69.618 28.617 7.699   3.631  0.273  "HA2'" FA9 95  
FA9 HAA    HAA    H 0 1 N N N 67.718 71.069 27.217 7.597   1.785  1.988  HAA    FA9 96  
FA9 HAB    HAB    H 0 1 N N N 67.354 70.281 29.982 9.849   2.541  0.290  HAB    FA9 97  
FA9 HAC    HAC    H 0 1 N N N 67.249 73.767 28.452 8.840   -0.771 1.988  HAC    FA9 98  
FA9 HAD    HAD    H 0 1 N N N 69.062 71.638 28.377 10.941  2.247  2.394  HAD    FA9 99  
FA9 HAE    HAE    H 0 1 N N N 65.739 72.059 30.526 10.313  0.361  -0.458 HAE    FA9 100 
FA9 HAF    HAF    H 0 1 N N N 68.287 73.278 30.492 11.961  0.633  1.294  HAF    FA9 101 
FA9 HAG    HAG    H 0 1 N N N 63.846 73.066 30.085 7.782   -1.176 -1.646 HAG    FA9 102 
FA9 HAH    HAH    H 0 1 N N N 66.436 77.635 26.270 11.321  -4.866 2.385  HAH    FA9 103 
FA9 HAA1   1HAA   H 0 0 N N N 62.472 77.865 29.276 9.175   -5.748 -2.356 HAA1   FA9 104 
FA9 HAA2   2HAA   H 0 0 N N N 62.494 78.593 27.815 10.059  -6.892 -1.501 HAA2   FA9 105 
FA9 H10    H10    H 0 1 N N N 67.070 57.929 34.287 -6.338  -0.347 -1.790 H10    FA9 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 
FA9 O4    C4     DOUB N N 1   
FA9 O2    C2     DOUB N N 2   
FA9 C4    N3     SING N N 3   
FA9 C4    C4A    SING N N 4   
FA9 N3    C2     SING N N 5   
FA9 C2    N1     SING N N 6   
FA9 N1    C10    SING N N 7   
FA9 C10   C4A    SING N N 8   
FA9 C10   N10    SING N N 9   
FA9 C10   H10    SING N N 10  
FA9 C4A   C3B    SING N N 11  
FA9 C4A   N5     SING N N 12  
FA9 C3B   CB1    SING N N 13  
FA9 C3B   C2B    SING N N 14  
FA9 CB1   CB2    SING N N 15  
FA9 CB1   CB6    DOUB N N 16  
FA9 CB2   CB3    DOUB N N 17  
FA9 CB3   CB4    SING Y N 18  
FA9 CB4   CB5    DOUB Y N 19  
FA9 CB5   CB6    SING Y N 20  
FA9 C2B   C1B    SING N N 21  
FA9 C1B   O1B    DOUB Y N 22  
FA9 C1B   N5     SING N N 23  
FA9 N5    C5A    SING Y N 24  
FA9 C5A   C6     SING N N 25  
FA9 C5A   C9A    DOUB Y N 26  
FA9 C6    C7     DOUB N N 27  
FA9 C7    C7M    SING N N 28  
FA9 C7    C8     SING N N 29  
FA9 C8    C8M    SING N N 30  
FA9 C8    C9     DOUB N N 31  
FA9 C9    C9A    SING N N 32  
FA9 C9A   N10    SING N N 33  
FA9 N10   "C1'"  SING N N 34  
FA9 "C1'" "C2'"  SING Y N 35  
FA9 "C2'" "O2'"  SING Y N 36  
FA9 "C2'" "C3'"  SING Y N 37  
FA9 "C3'" "O3'"  SING N N 38  
FA9 "C3'" "C4'"  SING N N 39  
FA9 "C4'" "O4'"  SING Y N 40  
FA9 "C4'" "C5'"  SING N N 41  
FA9 "C5'" "O5'"  SING N N 42  
FA9 "O5'" P      SING N N 43  
FA9 P     O1P    DOUB N N 44  
FA9 P     O2P    SING Y N 45  
FA9 P     O3P    SING N N 46  
FA9 O3P   PA     SING N N 47  
FA9 PA    O1A    SING N N 48  
FA9 PA    O2A    DOUB Y N 49  
FA9 PA    OA5    SING N N 50  
FA9 OA5   CA5    SING N N 51  
FA9 CA5   CA4    SING N N 52  
FA9 CA4   OA4    SING N N 53  
FA9 CA4   CA3    SING N N 54  
FA9 OA4   CA1    SING N N 55  
FA9 CA3   OA3    SING N N 56  
FA9 CA3   CA2    SING N N 57  
FA9 CA2   OA2    SING N N 58  
FA9 CA2   CA1    SING N N 59  
FA9 CA1   N9A    SING N N 60  
FA9 N9A   C8A    SING N N 61  
FA9 N9A   C4C    SING N N 62  
FA9 C8A   N7A    DOUB N N 63  
FA9 N7A   C5C    SING N N 64  
FA9 C5C   C4C    SING N N 65  
FA9 C5C   C6A    DOUB N N 66  
FA9 C4C   N3A    DOUB N N 67  
FA9 N3A   C2A    SING N N 68  
FA9 C2A   N1A    DOUB N N 69  
FA9 N1A   C6A    SING N N 70  
FA9 C6A   N6A    SING N N 71  
FA9 N3    H3     SING N N 72  
FA9 N1    H1     SING N N 73  
FA9 C3B   "HB'"  SING N N 74  
FA9 C2B   "HB1'" SING N N 75  
FA9 C2B   "HB2'" SING N N 76  
FA9 CB2   HBA    SING N N 77  
FA9 CB6   HBB    SING N N 78  
FA9 CB3   HBC    SING N N 79  
FA9 CB4   HBD    SING N N 80  
FA9 CB5   HBE    SING N N 81  
FA9 C6    H6     SING N N 82  
FA9 C7M   H7M1   SING N N 83  
FA9 C7M   H7M2   SING N N 84  
FA9 C7M   H7M3   SING N N 85  
FA9 C8M   H8M1   SING N N 86  
FA9 C8M   H8M2   SING N N 87  
FA9 C8M   H8M3   SING N N 88  
FA9 C9    H9     SING N N 89  
FA9 "C1'" "H11'" SING N N 90  
FA9 "C1'" "H12'" SING N N 91  
FA9 "C2'" "H2'"  SING N N 92  
FA9 "O2'" HA     SING N N 93  
FA9 "C3'" "H3'"  SING N N 94  
FA9 "O3'" HB     SING N N 95  
FA9 "C4'" "H4'"  SING N N 96  
FA9 "O4'" HC     SING N N 97  
FA9 "C5'" "H51'" SING N N 98  
FA9 "C5'" "H52'" SING Y N 99  
FA9 O2P   H2P    SING Y N 100 
FA9 O1A   "HA'"  SING Y N 101 
FA9 CA5   "HA1'" SING N N 102 
FA9 CA5   "HA2'" SING Y N 103 
FA9 CA4   HAA    SING Y N 104 
FA9 CA3   HAB    SING Y N 105 
FA9 CA1   HAC    SING Y N 106 
FA9 OA3   HAD    SING Y N 107 
FA9 CA2   HAE    SING Y N 108 
FA9 OA2   HAF    SING N N 109 
FA9 C8A   HAG    SING Y N 110 
FA9 C2A   HAH    SING N N 111 
FA9 N6A   HAA1   SING N N 112 
FA9 N6A   HAA2   SING N N 113 
# 
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 
FA9 SMILES           ACDLabs              10.04 O=C4N2c1cc(c(cc1N(C5NC(=O)NC(=O)C25C(c3ccccc3)C4)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O)C)C 
FA9 InChI            InChI                1.02b 
;InChI=1/C36H43N9O16P2/c1-16-8-20-21(9-17(16)2)45-25(48)10-19(18-6-4-3-5-7-18)36(45)33(41-35(53)42-34(36)52)43(20)11-22(46)27(49)23(47)12-58-62(54,55)61-63(56,57)59-13-24-28(50)29(51)32(60-24)44-15-40-26-30(37)38-14-39-31(26)44/h3-9,14-15,19,22-24,27-29,32-33,46-47,49-51H,10-13H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,42,52,53)/t19-,22+,23-,24-,27+,28-,29-,32-,33-,36+/m1/s1/f/h41-42,54,56H,37H2
;
FA9 InChIKey         InChI                1.02b QWOOVYWBGZGGNV-FOYMMXJXDJ 
FA9 SMILES_CANONICAL CACTVS               3.341 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@H]6NC(=O)NC(=O)[C@]67[C@H](CC(=O)N7c2cc1C)c8ccccc8 
FA9 SMILES           CACTVS               3.341 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH]6NC(=O)NC(=O)[C]67[CH](CC(=O)N7c2cc1C)c8ccccc8 
FA9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)N3C(=O)C[C@@H]([C@@]34C(N2C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8 
FA9 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)N3C(=O)CC(C34C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4=O)c8ccccc8 
# 
_pdbx_chem_comp_identifier.comp_id           FA9 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
;
# 
