data_FNR
# 
_chem_comp.id                                    FNR 
_chem_comp.name                                  1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 N4 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-10 
_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                        458.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FNR 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        2FZ5 
_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 
FNR C9A    C9A  C 0 1 Y N N 13.487 -31.798 6.752  2.834  1.025  0.349  C9A    FNR 1  
FNR N10    N10  N 0 1 N N N 12.490 -31.584 5.746  2.050  -0.110 0.608  N10    FNR 2  
FNR CAA    C10A C 0 1 Y N N 12.482 -32.382 4.579  2.548  -1.363 0.322  CAA    FNR 3  
FNR N1     N1   N 0 1 Y N N 11.532 -32.141 3.631  1.931  -2.487 0.817  N1     FNR 4  
FNR C2     C2   C 0 1 Y N N 11.448 -32.891 2.541  2.421  -3.708 0.534  C2     FNR 5  
FNR O2     O2   O 0 1 N N N 10.585 -32.633 1.700  1.864  -4.693 0.979  O2     FNR 6  
FNR N3     N3   N 0 1 Y N N 12.316 -33.926 2.314  3.516  -3.859 -0.234 N3     FNR 7  
FNR C4     C4   C 0 1 Y N N 13.323 -34.216 3.259  4.152  -2.783 -0.740 C4     FNR 8  
FNR O4     O4   O 0 1 N N N 14.045 -35.170 3.102  5.144  -2.926 -1.437 O4     FNR 9  
FNR C4A    C4A  C 0 1 Y N N 13.396 -33.407 4.424  3.662  -1.499 -0.459 C4A    FNR 10 
FNR N5     N5   N 0 1 N N N 14.388 -33.654 5.405  4.311  -0.349 -0.975 N5     FNR 11 
FNR C5A    C5A  C 0 1 Y N N 14.438 -32.831 6.552  3.973  0.907  -0.449 C5A    FNR 12 
FNR C6     C6   C 0 1 Y N N 15.460 -33.086 7.476  4.753  2.019  -0.712 C6     FNR 13 
FNR C7     C7   C 0 1 Y N N 15.525 -32.299 8.636  4.400  3.248  -0.180 C7     FNR 14 
FNR C7M    C7M  C 0 1 N N N 16.663 -32.638 9.610  5.248  4.461  -0.465 C7M    FNR 15 
FNR C8     C8   C 0 1 Y N N 14.574 -31.263 8.860  3.277  3.365  0.615  C8     FNR 16 
FNR C8M    C8M  C 0 1 N N N 14.590 -30.345 10.097 2.901  4.706  1.190  C8M    FNR 17 
FNR C9     C9   C 0 1 Y N N 13.559 -31.012 7.924  2.489  2.256  0.878  C9     FNR 18 
FNR "C1'"  C1*  C 0 1 N N N 11.398 -30.600 5.938  0.710  0.035  1.180  "C1'"  FNR 19 
FNR "C2'"  C2*  C 0 1 N N S 10.232 -31.152 6.761  -0.327 0.042  0.055  "C2'"  FNR 20 
FNR "O2'"  O2*  O 0 1 N N N 9.625  -32.278 6.103  -0.127 1.192  -0.770 "O2'"  FNR 21 
FNR "C3'"  C3*  C 0 1 N N S 9.208  -30.051 7.006  -1.733 0.085  0.658  "C3'"  FNR 22 
FNR "O3'"  O3*  O 0 1 N N N 9.861  -28.833 7.421  -1.933 -1.065 1.482  "O3'"  FNR 23 
FNR "C4'"  C4*  C 0 1 N N R 8.159  -30.482 8.043  -2.770 0.092  -0.468 "C4'"  FNR 24 
FNR "O4'"  O4*  O 0 1 N N N 7.018  -29.632 7.903  -2.570 1.241  -1.293 "O4'"  FNR 25 
FNR "C5'"  C5*  C 0 1 N N N 8.675  -30.448 9.484  -4.176 0.134  0.135  "C5'"  FNR 26 
FNR "O5'"  O5*  O 0 1 N N N 9.478  -31.597 9.743  -5.145 0.023  -0.910 "O5'"  FNR 27 
FNR P      P    P 0 1 N N N 10.033 -31.845 11.213 -6.593 0.075  -0.208 P      FNR 28 
FNR O1P    O1P  O 0 1 N N N 11.009 -30.591 11.333 -6.810 1.520  0.468  O1P    FNR 29 
FNR O2P    O2P  O 0 1 N N N 10.804 -33.100 11.206 -6.675 -0.974 0.832  O2P    FNR 30 
FNR O3P    O3P  O 0 1 N N N 8.915  -31.673 12.183 -7.735 -0.177 -1.315 O3P    FNR 31 
FNR HN1    HN1  H 0 1 N N N 10.888 -31.387 3.760  1.141  -2.400 1.372  HN1    FNR 32 
FNR H3     H3   H 0 1 N N N 12.236 -34.474 1.481  3.850  -4.749 -0.425 H3     FNR 33 
FNR H5     H5   H 0 1 N N N 15.043 -34.400 5.287  4.975  -0.429 -1.678 H5     FNR 34 
FNR H7     H7   H 0 1 N N N 16.181 -33.870 7.299  5.634  1.929  -1.331 H7     FNR 35 
FNR H7M1   1H7M H 0 0 N N N 16.447 -33.595 10.107 4.887  4.953  -1.369 H7M1   FNR 36 
FNR H7M2   2H7M H 0 0 N N N 16.748 -31.843 10.365 5.186  5.153  0.375  H7M2   FNR 37 
FNR H7M3   3H7M H 0 0 N N N 17.609 -32.719 9.055  6.284  4.155  -0.607 H7M3   FNR 38 
FNR H8M1   1H8M H 0 0 N N N 13.696 -29.705 10.090 3.372  4.828  2.165  H8M1   FNR 39 
FNR H8M2   2H8M H 0 0 N N N 15.492 -29.716 10.075 3.240  5.497  0.521  H8M2   FNR 40 
FNR H8M3   3H8M H 0 0 N N N 14.594 -30.959 11.010 1.818  4.763  1.300  H8M3   FNR 41 
FNR H9     H9   H 0 1 N N N 12.840 -30.225 8.098  1.609  2.352  1.496  H9     FNR 42 
FNR "H1'1" 1H1* H 0 0 N N N 11.007 -30.342 4.943  0.509  -0.798 1.854  "H1'1" FNR 43 
FNR "H1'2" 2H1* H 0 0 N N N 11.809 -29.726 6.465  0.651  0.972  1.734  "H1'2" FNR 44 
FNR H6     H6   H 0 1 N N N 10.618 -31.501 7.730  -0.217 -0.860 -0.546 H6     FNR 45 
FNR "H2'"  H2*  H 0 1 N N N 9.491  -32.074 5.185  -0.216 1.966  -0.197 "H2'"  FNR 46 
FNR H4     H4   H 0 1 N N N 8.685  -29.863 6.057  -1.844 0.987  1.259  H4     FNR 47 
FNR "H3'"  H3*  H 0 1 N N N 10.005 -28.854 8.360  -1.827 -1.839 0.913  "H3'"  FNR 48 
FNR H2     H2   H 0 1 N N N 7.900  -31.533 7.846  -2.659 -0.811 -1.069 H2     FNR 49 
FNR "H4'"  H4*  H 0 1 N N N 6.656  -29.443 8.761  -2.676 2.016  -0.723 "H4'"  FNR 50 
FNR "H5'1" 1H5* H 0 0 N N N 7.818  -30.444 10.174 -4.297 -0.694 0.833  "H5'1" FNR 51 
FNR "H5'2" 2H5* H 0 0 N N N 9.280  -29.541 9.632  -4.317 1.078  0.662  "H5'2" FNR 52 
FNR H1     H1   H 0 1 N N N 11.203 -30.427 12.248 -6.750 2.173  -0.242 H1     FNR 53 
FNR H3P    H3P  H 0 1 N N N 9.264  -31.636 13.066 -8.584 -0.138 -0.854 H3P    FNR 54 
# 
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 
FNR C9A   N10    SING N N 1  
FNR C9A   C5A    DOUB Y N 2  
FNR C9A   C9     SING Y N 3  
FNR N10   CAA    SING N N 4  
FNR N10   "C1'"  SING N N 5  
FNR CAA   N1     SING Y N 6  
FNR CAA   C4A    DOUB Y N 7  
FNR N1    C2     SING Y N 8  
FNR N1    HN1    SING N N 9  
FNR C2    O2     DOUB N N 10 
FNR C2    N3     SING Y N 11 
FNR N3    C4     SING Y N 12 
FNR N3    H3     SING N N 13 
FNR C4    O4     DOUB N N 14 
FNR C4    C4A    SING Y N 15 
FNR C4A   N5     SING N N 16 
FNR N5    C5A    SING N N 17 
FNR N5    H5     SING N N 18 
FNR C5A   C6     SING Y N 19 
FNR C6    C7     DOUB Y N 20 
FNR C6    H7     SING N N 21 
FNR C7    C7M    SING N N 22 
FNR C7    C8     SING Y N 23 
FNR C7M   H7M1   SING N N 24 
FNR C7M   H7M2   SING N N 25 
FNR C7M   H7M3   SING N N 26 
FNR C8    C8M    SING N N 27 
FNR C8    C9     DOUB Y N 28 
FNR C8M   H8M1   SING N N 29 
FNR C8M   H8M2   SING N N 30 
FNR C8M   H8M3   SING N N 31 
FNR C9    H9     SING N N 32 
FNR "C1'" "C2'"  SING N N 33 
FNR "C1'" "H1'1" SING N N 34 
FNR "C1'" "H1'2" SING N N 35 
FNR "C2'" "O2'"  SING N N 36 
FNR "C2'" "C3'"  SING N N 37 
FNR "C2'" H6     SING N N 38 
FNR "O2'" "H2'"  SING N N 39 
FNR "C3'" "O3'"  SING N N 40 
FNR "C3'" "C4'"  SING N N 41 
FNR "C3'" H4     SING N N 42 
FNR "O3'" "H3'"  SING N N 43 
FNR "C4'" "O4'"  SING N N 44 
FNR "C4'" "C5'"  SING N N 45 
FNR "C4'" H2     SING N N 46 
FNR "O4'" "H4'"  SING N N 47 
FNR "C5'" "O5'"  SING N N 48 
FNR "C5'" "H5'1" SING N N 49 
FNR "C5'" "H5'2" SING N N 50 
FNR "O5'" P      SING N N 51 
FNR P     O1P    SING N N 52 
FNR P     O2P    DOUB N N 53 
FNR P     O3P    SING N N 54 
FNR O1P   H1     SING N N 55 
FNR O3P   H3P    SING N N 56 
# 
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 
FNR SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)CN2C3=C(Nc1cc(c(cc12)C)C)C(=O)NC(=O)N3 
FNR InChI            InChI                1.02b 
InChI=1/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1/f/h19-20,27-28H 
FNR InChIKey         InChI                1.02b YTNIXZGTHTVJBW-YLPNMRMDDD 
FNR SMILES_CANONICAL CACTVS               3.341 Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C 
FNR SMILES           CACTVS               3.341 Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C 
FNR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O 
FNR SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)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 
FNR "SYSTEMATIC NAME" ACDLabs              10.04 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol                  
FNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate" 
# 
