data_F2N
# 
_chem_comp.id                                    F2N 
_chem_comp.name                                  
"[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[G]PTERIDIN-10(2H)-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                         "1-HYDRO-5-(3-PHENYLPROPANOYL)-FLAVIN-ADENINE DINUCLEOTIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_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                     F2N 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
F2N C4     C4   C 0 1 Y N N 19.681 36.839 31.792 -9.427  -3.878 0.154  C4     F2N 1   
F2N C5     C5   C 0 1 Y N N 18.578 36.557 32.586 -9.496  -4.363 1.471  C5     F2N 2   
F2N C6     C6   C 0 1 Y N N 17.807 35.445 32.273 -9.823  -5.717 1.663  C6     F2N 3   
F2N C8     C8   C 0 1 Y N N 19.561 38.299 33.369 -8.976  -2.261 1.585  C8     F2N 4   
F2N N1     N1   N 0 1 Y N N 18.144 34.695 31.215 -10.050 -6.471 0.592  N1     F2N 5   
F2N N3     N3   N 0 1 Y N N 19.955 36.046 30.747 -9.670  -4.708 -0.854 N3     F2N 6   
F2N CCG    CCG  C 0 1 Y N N 32.656 49.667 42.343 11.255  -3.806 -1.150 CCG    F2N 7   
F2N CCH    CCH  C 0 1 Y N N 33.909 49.418 42.892 12.064  -4.209 -2.197 CCH    F2N 8   
F2N CCI    CCI  C 0 1 Y N N 34.964 50.289 42.644 11.533  -4.954 -3.233 CCI    F2N 9   
F2N CCJ    CCJ  C 0 1 Y N N 34.772 51.414 41.852 10.194  -5.298 -3.222 CCJ    F2N 10  
F2N CCK    CCK  C 0 1 Y N N 33.518 51.668 41.306 9.385   -4.895 -2.176 CCK    F2N 11  
F2N CCF    CCF  C 0 1 Y N N 32.467 50.791 41.548 9.916   -4.149 -1.140 CCF    F2N 12  
F2N CCD    CCD  C 0 1 N N N 31.302 50.933 40.805 9.035   -3.711 0.002  CCD    F2N 13  
F2N CCE    CCE  C 0 1 N N N 31.139 52.080 40.038 8.421   -2.348 -0.323 CCE    F2N 14  
F2N CCC    CCC  C 0 1 N N N 30.023 52.253 39.227 7.540   -1.910 0.819  CCC    F2N 15  
F2N OCB    OCB  O 0 1 N N N 29.206 53.327 39.395 7.256   -2.693 1.702  OCB    F2N 16  
F2N NBD    NBD  N 0 1 N N N 29.840 51.428 38.197 7.067   -0.648 0.859  NBD    F2N 17  
F2N CBE    CBE  C 0 1 Y N N 28.623 50.881 38.145 7.038   0.145  -0.301 CBE    F2N 18  
F2N CBL    CBL  C 0 1 Y N N 28.417 49.511 38.275 6.298   1.328  -0.299 CBL    F2N 19  
F2N CBK    CBK  C 0 1 Y N N 27.158 48.957 38.075 6.262   2.120  -1.434 CBK    F2N 20  
F2N CBI    CBI  C 0 1 Y N N 26.081 49.773 37.746 6.960   1.733  -2.566 CBI    F2N 21  
F2N CBJ    CBJ  C 0 1 N N N 24.745 49.159 37.322 6.921   2.594  -3.802 CBJ    F2N 22  
F2N CBG    CBG  C 0 1 Y N N 26.265 51.148 37.660 7.691   0.561  -2.567 CBG    F2N 23  
F2N CBH    CBH  C 0 1 N N N 25.055 52.054 37.419 8.447   0.148  -3.804 CBH    F2N 24  
F2N CBF    CBF  C 0 1 Y N N 27.530 51.692 37.853 7.732   -0.236 -1.435 CBF    F2N 25  
F2N CBC    CBC  C 0 1 N N N 30.889 50.609 38.075 6.583   -0.097 2.067  CBC    F2N 26  
F2N CBA    CBA  C 0 1 N N N 32.142 51.136 37.774 6.834   -0.727 3.297  CBA    F2N 27  
F2N OBB    OBB  O 0 1 N N N 32.256 52.316 37.444 7.475   -1.763 3.339  OBB    F2N 28  
F2N NAZ    NAZ  N 0 1 N N N 33.283 50.325 37.795 6.359   -0.172 4.431  NAZ    F2N 29  
F2N CAY    CAY  C 0 1 N N N 33.177 48.965 38.105 5.651   0.971  4.393  CAY    F2N 30  
F2N OAY    OAY  O 0 1 N N N 34.178 48.253 38.138 5.235   1.449  5.431  OAY    F2N 31  
F2N NAW    NAW  N 0 1 N N N 31.918 48.423 38.380 5.393   1.597  3.229  NAW    F2N 32  
F2N CBN    CBN  C 0 1 N N N 30.790 49.249 38.351 5.855   1.074  2.046  CBN    F2N 33  
F2N NBM    NBM  N 0 1 N N N 29.523 48.684 38.491 5.597   1.705  0.855  NBM    F2N 34  
F2N CBO    CBO  C 0 1 N N N 29.374 47.232 38.720 4.588   2.765  0.789  CBO    F2N 35  
F2N CBP    CBP  C 0 1 N N S 29.700 46.439 37.454 3.223   2.151  0.472  CBP    F2N 36  
F2N OBQ    OBQ  O 0 1 N N N 29.023 47.031 36.342 3.286   1.475  -0.786 OBQ    F2N 37  
F2N CBR    CBR  C 0 1 N N S 29.214 45.005 37.662 2.169   3.258  0.403  CBR    F2N 38  
F2N OBS    OBS  O 0 1 N N N 29.774 44.493 38.873 2.106   3.934  1.661  OBS    F2N 39  
F2N CBT    CBT  C 0 1 N N R 29.570 44.057 36.515 0.804   2.644  0.086  CBT    F2N 40  
F2N OBU    OBU  O 0 1 N N N 29.275 44.657 35.251 0.867   1.968  -1.172 OBU    F2N 41  
F2N CBV    CBV  C 0 1 N N N 28.764 42.771 36.706 -0.249  3.751  0.017  CBV    F2N 42  
F2N OBW    OBW  O 0 1 N N N 28.912 41.861 35.617 -1.541  3.169  -0.164 OBW    F2N 43  
F2N PBX    PBX  P 0 1 N N R 28.173 40.434 35.705 -2.889  4.042  -0.278 PBX    F2N 44  
F2N OBY    OBY  O 0 1 N N N 28.527 39.682 34.482 -3.007  4.924  0.904  OBY    F2N 45  
F2N OBZ    OBZ  O 0 1 N N N 28.492 39.828 37.017 -2.835  4.939  -1.614 OBZ    F2N 46  
F2N OCA    OCA  O 0 1 N N N 26.610 40.833 35.709 -4.162  3.058  -0.344 OCA    F2N 47  
F2N PAA    PAA  P 0 1 N N R 25.802 41.366 34.422 -5.748  3.268  -0.159 PAA    F2N 48  
F2N OAB    OAB  O 0 1 N N N 26.646 42.276 33.618 -6.177  4.473  -0.903 OAB    F2N 49  
F2N OAC    OAC  O 0 1 N N N 24.507 41.887 34.913 -6.086  3.454  1.404  OAC    F2N 50  
F2N "O5'"  O5*  O 0 1 N N N 25.573 40.005 33.595 -6.529  1.980  -0.727 "O5'"  F2N 51  
F2N "C5'"  C5*  C 0 1 N N N 24.441 39.164 33.828 -7.954  1.904  -0.802 "C5'"  F2N 52  
F2N "C4'"  C4*  C 0 1 N N R 23.727 38.902 32.501 -8.363  0.551  -1.387 "C4'"  F2N 53  
F2N "O4'"  O4*  O 0 1 N N N 22.623 38.003 32.703 -8.078  -0.510 -0.448 "O4'"  F2N 54  
F2N "C3'"  C3*  C 0 1 N N S 23.137 40.212 31.971 -9.893  0.494  -1.593 "C3'"  F2N 55  
F2N "O3'"  O3*  O 0 1 N N N 23.476 40.372 30.591 -10.225 0.775  -2.954 "O3'"  F2N 56  
F2N "C2'"  C2*  C 0 1 N N R 21.634 39.997 32.150 -10.267 -0.961 -1.234 "C2'"  F2N 57  
F2N "O2'"  O2*  O 0 1 N N N 20.917 40.713 31.139 -10.841 -1.623 -2.362 "O2'"  F2N 58  
F2N "C1'"  C1*  C 0 1 N N R 21.561 38.497 31.871 -8.919  -1.612 -0.853 "C1'"  F2N 59  
F2N N9     N9   N 0 1 Y N N 20.273 37.911 32.312 -9.101  -2.549 0.258  N9     F2N 60  
F2N N7     N7   N 0 1 Y N N 18.528 37.478 33.544 -9.210  -3.327 2.295  N7     F2N 61  
F2N C2     C2   C 0 1 Y N N 19.195 35.000 30.474 -9.972  -5.969 -0.627 C2     F2N 62  
F2N N6     N6   N 0 1 N N N 16.773 35.108 33.039 -9.906  -6.252 2.936  N6     F2N 63  
F2N H8     H8   H 0 1 N N N 19.788 39.152 33.991 -8.724  -1.291 1.987  H8     F2N 64  
F2N HCG    HCG  H 0 1 N N N 31.835 48.991 42.533 11.671  -3.228 -0.339 HCG    F2N 65  
F2N HCH    HCH  H 0 1 N N N 34.063 48.547 43.512 13.110  -3.941 -2.206 HCH    F2N 66  
F2N HCI    HCI  H 0 1 N N N 35.937 50.090 43.069 12.164  -5.268 -4.051 HCI    F2N 67  
F2N HCJ    HCJ  H 0 1 N N N 35.593 52.089 41.661 9.779   -5.879 -4.032 HCJ    F2N 68  
F2N HCK    HCK  H 0 1 N N N 33.361 52.545 40.695 8.339   -5.162 -2.167 HCK    F2N 69  
F2N HCD1   1HCD H 0 0 N N N 31.269 50.083 40.108 8.241   -4.442 0.149  HCD1   F2N 70  
F2N HCD2   2HCD H 0 0 N N N 30.502 50.990 41.558 9.631   -3.634 0.911  HCD2   F2N 71  
F2N HCE1   1HCE H 0 0 N N N 31.121 52.916 40.753 9.215   -1.617 -0.470 HCE1   F2N 72  
F2N HCE2   2HCE H 0 0 N N N 31.963 52.011 39.312 7.825   -2.425 -1.232 HCE2   F2N 73  
F2N HBK    HBK  H 0 1 N N N 27.016 47.891 38.175 5.692   3.036  -1.438 HBK    F2N 74  
F2N HBJ1   1HBJ H 0 0 N N N 24.111 49.012 38.209 7.737   3.316  -3.767 HBJ1   F2N 75  
F2N HBJ2   2HBJ H 0 0 N N N 24.238 49.835 36.617 7.029   1.966  -4.686 HBJ2   F2N 76  
F2N HBJ3   3HBJ H 0 0 N N N 24.926 48.189 36.835 5.969   3.124  -3.846 HBJ3   F2N 77  
F2N HBH1   1HBH H 0 0 N N N 24.562 52.271 38.378 9.454   0.563  -3.770 HBH1   F2N 78  
F2N HBH2   2HBH H 0 0 N N N 25.388 52.995 36.957 8.503   -0.940 -3.849 HBH2   F2N 79  
F2N HBH3   3HBH H 0 0 N N N 24.345 51.547 36.749 7.930   0.522  -4.687 HBH3   F2N 80  
F2N HBF    HBF  H 0 1 N N N 27.667 52.760 37.775 8.304   -1.152 -1.438 HBF    F2N 81  
F2N HNAZ   HNAZ H 0 0 N N N 34.178 50.720 37.587 6.529   -0.602 5.283  HNAZ   F2N 82  
F2N HNAW   HNAW H 0 0 N N N 31.825 47.451 38.596 4.880   2.420  3.226  HNAW   F2N 83  
F2N HBO1   1HBO H 0 0 N N N 30.062 46.924 39.521 4.540   3.281  1.749  HBO1   F2N 84  
F2N HBO2   2HBO H 0 0 N N N 28.331 47.027 39.003 4.858   3.476  0.008  HBO2   F2N 85  
F2N HBP    HBP  H 0 1 N N N 30.781 46.445 37.253 2.954   1.441  1.253  HBP    F2N 86  
F2N HOBQ   HOBQ H 0 0 N N N 28.108 47.162 36.561 3.521   2.047  -1.529 HOBQ   F2N 87  
F2N HBR    HBR  H 0 1 N N N 28.116 45.051 37.707 2.439   3.969  -0.378 HBR    F2N 88  
F2N HOBS   HOBS H 0 0 N N N 30.711 44.379 38.766 1.871   3.362  2.404  HOBS   F2N 89  
F2N HBT    HBT  H 0 1 N N N 30.647 43.836 36.526 0.535   1.934  0.867  HBT    F2N 90  
F2N HOBU   HOBU H 0 0 N N N 29.210 45.599 35.355 1.103   2.540  -1.915 HOBU   F2N 91  
F2N HBV1   1HBV H 0 0 N N N 29.114 42.275 37.623 -0.236  4.324  0.945  HBV1   F2N 92  
F2N HBV2   2HBV H 0 0 N N N 27.701 43.049 36.767 -0.028  4.412  -0.821 HBV2   F2N 93  
F2N HOBZ   HOBZ H 0 0 N N N 28.560 38.885 36.923 -2.758  4.426  -2.430 HOBZ   F2N 94  
F2N HOAC   HOAC H 0 0 N N N 24.547 41.999 35.856 -5.831  2.700  1.954  HOAC   F2N 95  
F2N "H5'1" 1H5* H 0 0 N N N 24.774 38.210 34.261 -8.376  2.010  0.198  "H5'1" F2N 96  
F2N "H5'2" 2H5* H 0 0 N N N 23.751 39.659 34.527 -8.328  2.704  -1.441 "H5'2" F2N 97  
F2N "H4'"  H4*  H 0 1 N N N 24.457 38.475 31.797 -7.846  0.374  -2.330 "H4'"  F2N 98  
F2N "H3'"  H3*  H 0 1 N N N 23.505 41.114 32.483 -10.394 1.195  -0.926 "H3'"  F2N 99  
F2N "HO3'" HO3* H 0 0 N N N 22.682 40.407 30.071 -11.174 0.753  -3.140 "HO3'" F2N 100 
F2N "H2'"  H2*  H 0 1 N N N 21.218 40.324 33.114 -10.955 -0.981 -0.389 "H2'"  F2N 101 
F2N "HO2'" HO2* H 0 0 N N N 20.028 40.872 31.433 -11.660 -1.219 -2.681 "HO2'" F2N 102 
F2N "H1'"  H1*  H 0 1 N N N 21.644 38.252 30.802 -8.487  -2.122 -1.714 "H1'"  F2N 103 
F2N H2     H2   H 0 1 N N N 19.439 34.379 29.625 -10.164 -6.618 -1.469 H2     F2N 104 
F2N HN61   1HN6 H 0 0 N N N 17.075 35.023 33.989 -9.738  -5.691 3.710  HN61   F2N 105 
F2N HN62   2HN6 H 0 0 N N N 16.067 35.814 32.975 -10.132 -7.188 3.055  HN62   F2N 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 
F2N C4    N3     SING Y N 1   
F2N C4    N9     SING Y N 2   
F2N C4    C5     DOUB Y N 3   
F2N C5    C6     SING Y N 4   
F2N C5    N7     SING Y N 5   
F2N C6    N1     DOUB Y N 6   
F2N C6    N6     SING N N 7   
F2N C8    N9     SING Y N 8   
F2N C8    N7     DOUB Y N 9   
F2N C8    H8     SING N N 10  
F2N N1    C2     SING Y N 11  
F2N N3    C2     DOUB Y N 12  
F2N CCG   CCF    SING Y N 13  
F2N CCG   CCH    DOUB Y N 14  
F2N CCG   HCG    SING N N 15  
F2N CCH   CCI    SING Y N 16  
F2N CCH   HCH    SING N N 17  
F2N CCI   CCJ    DOUB Y N 18  
F2N CCI   HCI    SING N N 19  
F2N CCJ   CCK    SING Y N 20  
F2N CCJ   HCJ    SING N N 21  
F2N CCK   CCF    DOUB Y N 22  
F2N CCK   HCK    SING N N 23  
F2N CCF   CCD    SING N N 24  
F2N CCD   CCE    SING N N 25  
F2N CCD   HCD1   SING N N 26  
F2N CCD   HCD2   SING N N 27  
F2N CCE   CCC    SING N N 28  
F2N CCE   HCE1   SING N N 29  
F2N CCE   HCE2   SING N N 30  
F2N CCC   NBD    SING N N 31  
F2N CCC   OCB    DOUB N N 32  
F2N NBD   CBC    SING N N 33  
F2N NBD   CBE    SING N N 34  
F2N CBE   CBF    DOUB Y N 35  
F2N CBE   CBL    SING Y N 36  
F2N CBL   CBK    DOUB Y N 37  
F2N CBL   NBM    SING N N 38  
F2N CBK   CBI    SING Y N 39  
F2N CBK   HBK    SING N N 40  
F2N CBI   CBJ    SING N N 41  
F2N CBI   CBG    DOUB Y N 42  
F2N CBJ   HBJ1   SING N N 43  
F2N CBJ   HBJ2   SING N N 44  
F2N CBJ   HBJ3   SING N N 45  
F2N CBG   CBH    SING N N 46  
F2N CBG   CBF    SING Y N 47  
F2N CBH   HBH1   SING N N 48  
F2N CBH   HBH2   SING N N 49  
F2N CBH   HBH3   SING N N 50  
F2N CBF   HBF    SING N N 51  
F2N CBC   CBA    SING N N 52  
F2N CBC   CBN    DOUB N N 53  
F2N CBA   OBB    DOUB N N 54  
F2N CBA   NAZ    SING N N 55  
F2N NAZ   CAY    SING N N 56  
F2N NAZ   HNAZ   SING N N 57  
F2N CAY   OAY    DOUB N N 58  
F2N CAY   NAW    SING N N 59  
F2N NAW   CBN    SING N N 60  
F2N NAW   HNAW   SING N N 61  
F2N CBN   NBM    SING N N 62  
F2N NBM   CBO    SING N N 63  
F2N CBO   CBP    SING N N 64  
F2N CBO   HBO1   SING N N 65  
F2N CBO   HBO2   SING N N 66  
F2N CBP   OBQ    SING N N 67  
F2N CBP   CBR    SING N N 68  
F2N CBP   HBP    SING N N 69  
F2N OBQ   HOBQ   SING N N 70  
F2N CBR   CBT    SING N N 71  
F2N CBR   OBS    SING N N 72  
F2N CBR   HBR    SING N N 73  
F2N OBS   HOBS   SING N N 74  
F2N CBT   OBU    SING N N 75  
F2N CBT   CBV    SING N N 76  
F2N CBT   HBT    SING N N 77  
F2N OBU   HOBU   SING N N 78  
F2N CBV   OBW    SING N N 79  
F2N CBV   HBV1   SING N N 80  
F2N CBV   HBV2   SING N N 81  
F2N OBW   PBX    SING N N 82  
F2N PBX   OBY    DOUB N N 83  
F2N PBX   OCA    SING N N 84  
F2N PBX   OBZ    SING N N 85  
F2N OBZ   HOBZ   SING N N 86  
F2N OCA   PAA    SING N N 87  
F2N PAA   "O5'"  SING N N 88  
F2N PAA   OAB    DOUB N N 89  
F2N PAA   OAC    SING N N 90  
F2N OAC   HOAC   SING N N 91  
F2N "O5'" "C5'"  SING N N 92  
F2N "C5'" "C4'"  SING N N 93  
F2N "C5'" "H5'1" SING N N 94  
F2N "C5'" "H5'2" SING N N 95  
F2N "C4'" "C3'"  SING N N 96  
F2N "C4'" "O4'"  SING N N 97  
F2N "C4'" "H4'"  SING N N 98  
F2N "O4'" "C1'"  SING N N 99  
F2N "C3'" "O3'"  SING N N 100 
F2N "C3'" "C2'"  SING N N 101 
F2N "C3'" "H3'"  SING N N 102 
F2N "O3'" "HO3'" SING N N 103 
F2N "C2'" "O2'"  SING N N 104 
F2N "C2'" "C1'"  SING N N 105 
F2N "C2'" "H2'"  SING N N 106 
F2N "O2'" "HO2'" SING N N 107 
F2N "C1'" N9     SING N N 108 
F2N "C1'" "H1'"  SING N N 109 
F2N C2    H2     SING N N 110 
F2N N6    HN61   SING N N 111 
F2N N6    HN62   SING N N 112 
# 
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 
F2N SMILES           ACDLabs              10.04 O=C(N2c1cc(c(cc1N(C3=C2C(=O)NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C)CCc7ccccc7 
F2N InChI            InChI                1.02b 
;InChI=1/C36H43N9O16P2/c1-17-10-20-21(11-18(17)2)45(25(48)9-8-19-6-4-3-5-7-19)27-33(41-36(53)42-34(27)52)43(20)12-22(46)28(49)23(47)13-58-62(54,55)61-63(56,57)59-14-24-29(50)30(51)35(60-24)44-16-40-26-31(37)38-15-39-32(26)44/h3-7,10-11,15-16,22-24,28-30,35,46-47,49-51H,8-9,12-14H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,42,52,53)/t22-,23+,24+,28-,29+,30+,35+/m0/s1/f/h41-42,54,56H,37H2
;
F2N InChIKey         InChI                1.02b ASOSNULLFLNYFZ-JVSCJKOKDZ 
F2N 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)C6=C(N(C(=O)CCc7ccccc7)c2cc1C)C(=O)NC(=O)N6 
F2N 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)C6=C(N(C(=O)CCc7ccccc7)c2cc1C)C(=O)NC(=O)N6 
F2N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccccc7 
F2N SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CCc7ccccc7 
# 
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 
F2N "SYSTEMATIC NAME" ACDLabs              10.04 
"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-(3-phenylpropanoyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)" 
F2N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-(3-phenylpropanoyl)-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentyl] hydrogen phosphate" 
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