data_FNS
# 
_chem_comp.id                                    FNS 
_chem_comp.name                                  "N-SULFO-FLAVIN MONONUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N4 O12 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        536.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FNS 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1QCW 
_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 
FNS N1     N1   N 0  1 Y N N 42.827 72.007 -31.403 -1.111 -2.457 -0.766 N1     FNS 1  
FNS C2     C2   C 0  1 Y N N 43.433 72.127 -32.625 -1.744 -3.596 -0.497 C2     FNS 2  
FNS O2     O2   O 0  1 N N N 44.077 73.127 -32.899 -1.147 -4.640 -0.689 O2     FNS 3  
FNS N3     N3   N 0  1 Y N N 43.253 71.015 -33.499 -2.998 -3.666 -0.028 N3     FNS 4  
FNS C4     C4   C 0  1 Y N N 42.629 69.794 -33.197 -3.723 -2.548 0.210  C4     FNS 5  
FNS O4     O4   O 0  1 N N N 42.429 68.954 -34.084 -4.860 -2.609 0.636  O4     FNS 6  
FNS C4A    C4A  C 0  1 Y N N 42.349 69.721 -31.784 -3.072 -1.249 -0.071 C4A    FNS 7  
FNS N5     N5   N 1  1 Y N N 42.215 68.539 -31.159 -3.681 -0.108 0.124  N5     FNS 8  
FNS S      S    S 0  1 N N N 43.489 67.204 -31.314 -5.233 -0.095 0.701  S      FNS 9  
FNS O1S    O1S  O -1 1 N N N 44.433 67.486 -32.528 -5.138 -0.280 2.141  O1S    FNS 10 
FNS O2S    O2S  O 0  1 N N N 42.807 65.823 -31.530 -5.794 1.199  0.346  O2S    FNS 11 
FNS O3S    O3S  O 0  1 N N N 44.335 67.138 -30.005 -5.924 -1.195 0.047  O3S    FNS 12 
FNS C5A    C5A  C 0  1 Y N N 41.150 68.397 -30.349 -3.063 1.051  -0.141 C5A    FNS 13 
FNS C6     C6   C 0  1 Y N N 40.450 67.220 -30.239 -3.737 2.269  0.075  C6     FNS 14 
FNS C7     C7   C 0  1 Y N N 39.689 66.987 -29.111 -3.109 3.449  -0.188 C7     FNS 15 
FNS C7M    C7M  C 0  1 N N N 38.889 65.701 -29.040 -3.836 4.748  0.046  C7M    FNS 16 
FNS C8     C8   C 0  1 Y N N 39.626 67.951 -28.110 -1.808 3.468  -0.679 C8     FNS 17 
FNS C8M    C8M  C 0  1 N N N 38.786 67.728 -26.887 -1.138 4.787  -0.967 C8M    FNS 18 
FNS C9     C9   C 0  1 Y N N 40.261 69.159 -28.272 -1.124 2.293  -0.900 C9     FNS 19 
FNS C9A    C9A  C 0  1 Y N N 41.001 69.392 -29.408 -1.739 1.072  -0.635 C9A    FNS 20 
FNS N10    N10  N 0  1 Y N N 41.688 70.588 -29.691 -1.059 -0.107 -0.854 N10    FNS 21 
FNS C10    C10  C 0  1 Y N N 42.275 70.827 -30.927 -1.692 -1.283 -0.583 C10    FNS 22 
FNS "C1'"  C1*  C 0  1 N N N 41.762 71.561 -28.792 0.314  -0.096 -1.365 "C1'"  FNS 23 
FNS "C2'"  C2*  C 0  1 N N S 40.649 72.551 -29.030 1.295  -0.053 -0.191 "C2'"  FNS 24 
FNS "O2'"  O2*  O 0  1 N N N 40.957 73.371 -30.181 1.064  1.128  0.579  "O2'"  FNS 25 
FNS "C3'"  C3*  C 0  1 N N S 40.431 73.347 -27.761 2.729  -0.041 -0.725 "C3'"  FNS 26 
FNS "O3'"  O3*  O 0  1 N N N 41.677 73.988 -27.414 2.960  -1.223 -1.495 "O3'"  FNS 27 
FNS "C4'"  C4*  C 0  1 N N R 39.982 72.485 -26.607 3.710  0.002  0.449  "C4'"  FNS 28 
FNS "O4'"  O4*  O 0  1 N N N 38.989 71.505 -26.868 3.479  1.183  1.219  "O4'"  FNS 29 
FNS "C5'"  C5*  C 0  1 N N N 39.474 73.455 -25.640 5.143  0.013  -0.085 "C5'"  FNS 30 
FNS "O5'"  O5*  O 0  1 N N N 39.350 72.835 -24.400 6.059  -0.064 1.009  "O5'"  FNS 31 
FNS P      P    P 0  1 N N N 37.930 72.417 -23.812 7.541  -0.047 0.378  P      FNS 32 
FNS O1P    O1P  O 0  1 N N N 37.571 71.222 -24.603 8.629  0.000  1.564  O1P    FNS 33 
FNS O2P    O2P  O 0  1 N N N 37.069 73.628 -23.998 7.764  -1.377 -0.502 O2P    FNS 34 
FNS O3P    O3P  O 0  1 N N N 38.342 72.141 -22.417 7.697  1.146  -0.483 O3P    FNS 35 
FNS HN3    HN3  H 0  1 N N N 43.611 71.103 -34.449 -3.393 -4.535 0.145  HN3    FNS 36 
FNS H6     H6   H 0  1 N N N 40.498 66.470 -31.047 -4.749 2.268  0.452  H6     FNS 37 
FNS HM71   1HM7 H 0  0 N N N 38.274 65.512 -28.128 -3.656 5.087  1.066  HM71   FNS 38 
FNS HM72   2HM7 H 0  0 N N N 38.236 65.627 -29.941 -3.473 5.499  -0.656 HM72   FNS 39 
FNS HM73   3HM7 H 0  0 N N N 39.574 64.836 -29.202 -4.905 4.598  -0.104 HM73   FNS 40 
FNS HM81   1HM8 H 0  0 N N N 38.735 68.500 -26.084 -1.335 5.077  -1.999 HM81   FNS 41 
FNS HM82   2HM8 H 0  0 N N N 37.745 67.497 -27.215 -1.531 5.549  -0.294 HM82   FNS 42 
FNS HM83   3HM8 H 0  0 N N N 39.095 66.762 -26.422 -0.063 4.689  -0.816 HM83   FNS 43 
FNS H9     H9   H 0  1 N N N 40.177 69.937 -27.494 -0.113 2.318  -1.278 H9     FNS 44 
FNS "H1'1" 1H1* H 0  0 N N N 41.762 71.170 -27.747 0.490  -0.997 -1.952 "H1'1" FNS 45 
FNS "H1'2" 2H1* H 0  0 N N N 42.764 72.048 -28.780 0.461  0.782  -1.993 "H1'2" FNS 46 
FNS "H2'"  H2*  H 0  1 N N N 39.690 72.032 -29.267 1.148  -0.931 0.437  "H2'"  FNS 47 
FNS "HO2'" *HO2 H 0  0 N N N 40.256 73.994 -30.330 1.204  1.880  -0.013 "HO2'" FNS 48 
FNS "H3'"  H3*  H 0  1 N N N 39.622 74.091 -27.951 2.876  0.837  -1.353 "H3'"  FNS 49 
FNS "HO3'" *HO3 H 0  0 N N N 41.540 74.487 -26.617 2.820  -1.974 -0.903 "HO3'" FNS 50 
FNS "H4'"  H4*  H 0  1 N N N 40.843 71.858 -26.277 3.563  -0.877 1.077  "H4'"  FNS 51 
FNS "HO4'" *HO4 H 0  0 N N N 38.706 70.962 -26.141 3.619  1.935  0.627  "HO4'" FNS 52 
FNS "H5'1" 1H5* H 0  0 N N N 40.100 74.376 -25.593 5.292  -0.842 -0.745 "H5'1" FNS 53 
FNS "H5'2" 2H5* H 0  0 N N N 38.522 73.930 -25.974 5.317  0.935  -0.640 "H5'2" FNS 54 
FNS HOP2   2HOP H 0  0 N N N 36.222 73.378 -23.647 7.653  -2.129 0.095  HOP2   FNS 55 
FNS HOP3   3HOP H 0  0 N N N 37.495 71.891 -22.066 ?      ?      ?      HOP3   FNS 56 
# 
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 
FNS N1    C2     SING Y N 1  
FNS N1    C10    DOUB Y N 2  
FNS C2    O2     DOUB N N 3  
FNS C2    N3     SING Y N 4  
FNS N3    C4     SING Y N 5  
FNS N3    HN3    SING N N 6  
FNS C4    O4     DOUB N N 7  
FNS C4    C4A    SING Y N 8  
FNS C4A   N5     DOUB Y N 9  
FNS C4A   C10    SING N N 10 
FNS N5    S      SING N N 11 
FNS N5    C5A    SING Y N 12 
FNS S     O1S    SING N N 13 
FNS S     O2S    DOUB N N 14 
FNS S     O3S    DOUB N N 15 
FNS C5A   C6     DOUB Y N 16 
FNS C5A   C9A    SING Y N 17 
FNS C6    C7     SING Y N 18 
FNS C6    H6     SING N N 19 
FNS C7    C7M    SING N N 20 
FNS C7    C8     DOUB Y N 21 
FNS C7M   HM71   SING N N 22 
FNS C7M   HM72   SING N N 23 
FNS C7M   HM73   SING N N 24 
FNS C8    C8M    SING N N 25 
FNS C8    C9     SING Y N 26 
FNS C8M   HM81   SING N N 27 
FNS C8M   HM82   SING N N 28 
FNS C8M   HM83   SING N N 29 
FNS C9    C9A    DOUB Y N 30 
FNS C9    H9     SING N N 31 
FNS C9A   N10    SING Y N 32 
FNS N10   C10    SING Y N 33 
FNS N10   "C1'"  SING N N 34 
FNS "C1'" "C2'"  SING N N 35 
FNS "C1'" "H1'1" SING N N 36 
FNS "C1'" "H1'2" SING N N 37 
FNS "C2'" "O2'"  SING N N 38 
FNS "C2'" "C3'"  SING N N 39 
FNS "C2'" "H2'"  SING N N 40 
FNS "O2'" "HO2'" SING N N 41 
FNS "C3'" "O3'"  SING N N 42 
FNS "C3'" "C4'"  SING N N 43 
FNS "C3'" "H3'"  SING N N 44 
FNS "O3'" "HO3'" SING N N 45 
FNS "C4'" "O4'"  SING N N 46 
FNS "C4'" "C5'"  SING N N 47 
FNS "C4'" "H4'"  SING N N 48 
FNS "O4'" "HO4'" SING N N 49 
FNS "C5'" "O5'"  SING N N 50 
FNS "C5'" "H5'1" SING N N 51 
FNS "C5'" "H5'2" SING N N 52 
FNS "O5'" P      SING N N 53 
FNS P     O1P    DOUB N N 54 
FNS P     O2P    SING N N 55 
FNS P     O3P    SING N N 56 
FNS O2P   HOP2   SING N N 57 
FNS O3P   HOP3   SING N N 58 
# 
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 
FNS SMILES           ACDLabs              10.04 O=P(O)(O)OCC(O)C(O)C(O)CN2c3c([N+](=C1C2=NC(=O)NC1=O)S([O-])(=O)=O)cc(c(c3)C)C 
FNS InChI            InChI                1.02b 
InChI=1/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1/f/h19,27-28H 
FNS InChIKey         InChI                1.02b ZLPUGFBBLGQWBS-VWLUHMJTDL 
FNS SMILES_CANONICAL CACTVS               3.341 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=[N+](c2cc1C)[S]([O-])(=O)=O 
FNS SMILES           CACTVS               3.341 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=NC(=O)NC(=O)C3=[N+](c2cc1C)[S]([O-])(=O)=O 
FNS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)S(=O)(=O)[O-] 
FNS SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc2c(cc1C)[N+](=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)O)O)O)O)S(=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 
FNS "SYSTEMATIC NAME" ACDLabs              10.04 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-5-sulfonato-3,4-dihydrobenzo[g]pteridin-5-ium-10(2H)-yl)-5-O-phosphono-D-ribitol 
FNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentyl]benzo[g]pteridin-5-ium-5-sulfonate    
# 
