data_NXX
# 
_chem_comp.id                                    NXX 
_chem_comp.name                                  
"1-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-carboxypyridinium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N6 O15 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-09-04 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        665.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NXX 
_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        2QTR 
_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 
NXX O7N  O7N  O 0 1 N N N 15.177 93.389  -3.171 -8.790 -4.880 2.503  O7N  NXX 1  
NXX C7N  C7N  C 0 1 N N N 15.698 94.385  -3.705 -8.289 -4.346 1.373  C7N  NXX 2  
NXX O8N  O8N  O 0 1 N N N 15.713 94.549  -4.948 -8.393 -4.944 0.321  O8N  NXX 3  
NXX C3N  C3N  C 0 1 Y N N 16.327 95.427  -2.829 -7.614 -3.033 1.412  C3N  NXX 4  
NXX C4N  C4N  C 0 1 Y N N 16.946 96.590  -3.347 -7.483 -2.336 2.619  C4N  NXX 5  
NXX C5N  C5N  C 0 1 Y N N 17.524 97.547  -2.487 -6.841 -1.109 2.602  C5N  NXX 6  
NXX C6N  C6N  C 0 1 Y N N 17.469 97.305  -1.080 -6.355 -0.617 1.405  C6N  NXX 7  
NXX C2N  C2N  C 0 1 Y N N 16.298 95.234  -1.441 -7.090 -2.468 0.248  C2N  NXX 8  
NXX N1N  N1N  N 1 1 Y N N 16.854 96.149  -0.625 -6.493 -1.296 0.282  N1N  NXX 9  
NXX C1M  C1M  C 0 1 N N R 16.768 95.837  0.809  -5.962 -0.731 -0.961 C1M  NXX 10 
NXX C2M  C2M  C 0 1 N N R 18.050 95.246  1.428  -6.932 0.332  -1.537 C2M  NXX 11 
NXX O2M  O2M  O 0 1 N N N 18.271 93.860  1.157  -7.930 -0.280 -2.357 O2M  NXX 12 
NXX C3M  C3M  C 0 1 N N S 17.814 95.514  2.893  -5.983 1.212  -2.385 C3M  NXX 13 
NXX O3M  O3M  O 0 1 N N N 17.034 94.419  3.428  -6.039 0.827  -3.760 O3M  NXX 14 
NXX O4M  O4M  O 0 1 N N N 16.467 96.999  1.575  -4.755 0.019  -0.704 O4M  NXX 15 
NXX C4M  C4M  C 0 1 N N R 17.074 96.851  2.885  -4.584 0.929  -1.803 C4M  NXX 16 
NXX C5M  C5M  C 0 1 N N N 17.980 98.074  3.118  -3.954 2.232  -1.307 C5M  NXX 17 
NXX O5M  O5M  O 0 1 N N N 19.114 98.079  2.238  -2.621 1.977  -0.861 O5M  NXX 18 
NXX PN   PN   P 0 1 N N R 20.363 99.113  2.433  -1.658 3.125  -0.271 PN   NXX 19 
NXX O1N  O1N  O 0 1 N N N 21.388 98.902  1.399  -1.551 4.230  -1.251 O1N  NXX 20 
NXX O2N  O2N  O 0 1 N N N 19.684 100.430 2.543  -2.274 3.688  1.106  O2N  NXX 21 
NXX O3A  O3A  O 0 1 N N N 20.970 98.552  3.850  -0.197 2.510  0.006  O3A  NXX 22 
NXX PA   PA   P 0 1 N N R 21.796 99.375  5.016  1.253  3.153  0.287  PA   NXX 23 
NXX O1A  O1A  O 0 1 N N N 22.524 98.399  5.946  1.857  3.733  -1.088 O1A  NXX 24 
NXX O2A  O2A  O 0 1 N N N 22.645 100.438 4.314  1.123  4.251  1.271  O2A  NXX 25 
NXX O5B  O5B  O 0 1 N N N 20.635 100.096 5.872  2.238  2.022  0.871  O5B  NXX 26 
NXX C5B  C5B  C 0 1 N N N 19.652 99.361  6.548  3.566  2.301  1.318  C5B  NXX 27 
NXX C4B  C4B  C 0 1 N N R 18.343 100.171 6.658  4.221  1.009  1.809  C4B  NXX 28 
NXX C3B  C3B  C 0 1 N N S 17.866 100.863 5.388  5.614  1.317  2.392  C3B  NXX 29 
NXX O3B  O3B  O 0 1 N N N 16.462 100.744 5.381  5.678  0.927  3.765  O3B  NXX 30 
NXX C2B  C2B  C 0 1 N N R 18.285 102.312 5.537  6.581  0.459  1.540  C2B  NXX 31 
NXX O2P  O2P  O 0 1 N N N 17.526 103.177 4.701  7.590  -0.137 2.358  O2P  NXX 32 
NXX C1B  C1B  C 0 1 N N R 18.092 102.504 7.030  5.631  -0.620 0.959  C1B  NXX 33 
NXX O4B  O4B  O 0 1 N N N 18.475 101.235 7.613  4.410  0.107  0.705  O4B  NXX 34 
NXX N9A  N9A  N 0 1 Y N N 18.947 103.534 7.669  6.174  -1.169 -0.286 N9A  NXX 35 
NXX C8A  C8A  C 0 1 Y N N 20.269 103.396 7.944  5.869  -0.757 -1.549 C8A  NXX 36 
NXX N7A  N7A  N 0 1 Y N N 20.720 104.509 8.523  6.532  -1.462 -2.419 N7A  NXX 37 
NXX C5A  C5A  C 0 1 Y N N 19.672 105.364 8.616  7.303  -2.368 -1.771 C5A  NXX 38 
NXX C4A  C4A  C 0 1 Y N N 18.539 104.735 8.067  7.087  -2.187 -0.395 C4A  NXX 39 
NXX C6A  C6A  C 0 1 Y N N 19.553 106.654 9.124  8.205  -3.366 -2.176 C6A  NXX 40 
NXX N6A  N6A  N 0 1 N N N 20.667 107.239 9.647  8.463  -3.586 -3.517 N6A  NXX 41 
NXX N1A  N1A  N 0 1 Y N N 18.326 107.293 9.079  8.806  -4.094 -1.240 N1A  NXX 42 
NXX C2A  C2A  C 0 1 Y N N 17.222 106.672 8.543  8.566  -3.891 0.043  C2A  NXX 43 
NXX N3A  N3A  N 0 1 Y N N 17.313 105.394 8.034  7.738  -2.960 0.468  N3A  NXX 44 
NXX HO7N HO7N H 0 0 N N N 14.819 92.820  -3.842 -9.223 -5.741 2.428  HO7N NXX 45 
NXX H4N  H4N  H 0 1 N N N 16.976 96.747  -4.415 -7.872 -2.744 3.540  H4N  NXX 46 
NXX H5N  H5N  H 0 1 N N N 17.994 98.436  -2.880 -6.722 -0.543 3.514  H5N  NXX 47 
NXX H6N  H6N  H 0 1 N N N 17.899 98.010  -0.384 -5.854 0.340  1.389  H6N  NXX 48 
NXX H2N  H2N  H 0 1 N N N 15.830 94.353  -1.027 -7.180 -2.996 -0.690 H2N  NXX 49 
NXX H1M  H1M  H 0 1 N N N 15.971 95.080  0.851  -5.778 -1.519 -1.691 H1M  NXX 50 
NXX H2M  H2M  H 0 1 N N N 18.964 95.694  1.011  -7.391 0.913  -0.737 H2M  NXX 51 
NXX HO2M HO2M H 0 0 N N N 18.320 93.724  0.218  -8.561 0.344  -2.740 HO2M NXX 52 
NXX H3M  H3M  H 0 1 N N N 18.714 95.576  3.523  -6.239 2.266  -2.274 H3M  NXX 53 
NXX HO3M HO3M H 0 0 N N N 16.863 93.786  2.741  -6.913 0.929  -4.162 HO3M NXX 54 
NXX H4M  H4M  H 0 1 N N N 16.349 96.827  3.712  -3.951 0.476  -2.565 H4M  NXX 55 
NXX H5M1 1H5M H 0 0 N N N 18.341 98.051  4.157  -3.933 2.958  -2.119 H5M1 NXX 56 
NXX H5M2 2H5M H 0 0 N N N 17.389 98.980  2.917  -4.544 2.629  -0.480 H5M2 NXX 57 
NXX HO2N HO2N H 0 0 N N N 19.539 100.637 3.459  -2.374 3.017  1.795  HO2N NXX 58 
NXX HO1A HO1A H 0 0 N N N 22.675 97.579  5.490  1.970  3.068  -1.780 HO1A NXX 59 
NXX H5B1 1H5B H 0 0 N N N 19.454 98.432  5.994  4.147  2.713  0.493  H5B1 NXX 60 
NXX H5B2 2H5B H 0 0 N N N 20.014 99.134  7.562  3.530  3.023  2.134  H5B2 NXX 61 
NXX H4B  H4B  H 0 1 N N N 17.616 99.394  6.936  3.595  0.540  2.567  H4B  NXX 62 
NXX H3B  H3B  H 0 1 N N N 18.275 100.444 4.457  5.848  2.376  2.284  H3B  NXX 63 
NXX HO3B HO3B H 0 0 N N N 16.142 100.717 6.275  6.550  1.045  4.167  HO3B NXX 64 
NXX H2B  H2B  H 0 1 N N N 19.308 102.554 5.212  7.028  1.053  0.743  H2B  NXX 65 
NXX HO2P HO2P H 0 0 N N N 17.357 103.992 5.159  8.154  0.502  2.815  HO2P NXX 66 
NXX H1B  H1B  H 0 1 N N N 17.055 102.834 7.191  5.461  -1.413 1.687  H1B  NXX 67 
NXX H8A  H8A  H 0 1 N N N 20.863 102.521 7.727  5.178  0.037  -1.792 H8A  NXX 68 
NXX H6A1 1H6A H 0 0 N N N 21.340 107.382 8.922  8.019  -3.048 -4.191 H6A1 NXX 69 
NXX H6A2 2H6A H 0 0 N N N 20.422 108.119 10.053 9.088  -4.279 -3.784 H6A2 NXX 70 
NXX H2A  H2A  H 0 1 N N N 16.275 107.190 8.521  9.076  -4.505 0.771  H2A  NXX 71 
# 
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 
NXX O8N C7N  DOUB N N 1  
NXX C7N O7N  SING N N 2  
NXX C7N C3N  SING N N 3  
NXX C4N C3N  DOUB Y N 4  
NXX C4N C5N  SING Y N 5  
NXX C3N C2N  SING Y N 6  
NXX C5N C6N  DOUB Y N 7  
NXX C2N N1N  DOUB Y N 8  
NXX C6N N1N  SING Y N 9  
NXX N1N C1M  SING N N 10 
NXX C1M C2M  SING N N 11 
NXX C1M O4M  SING N N 12 
NXX O2M C2M  SING N N 13 
NXX O1N PN   DOUB N N 14 
NXX C2M C3M  SING N N 15 
NXX O4M C4M  SING N N 16 
NXX O5M PN   SING N N 17 
NXX O5M C5M  SING N N 18 
NXX PN  O2N  SING N N 19 
NXX PN  O3A  SING N N 20 
NXX C4M C3M  SING N N 21 
NXX C4M C5M  SING N N 22 
NXX C3M O3M  SING N N 23 
NXX O3A PA   SING N N 24 
NXX O2A PA   DOUB N N 25 
NXX O2P C2B  SING N N 26 
NXX PA  O5B  SING N N 27 
NXX PA  O1A  SING N N 28 
NXX O3B C3B  SING N N 29 
NXX C3B C2B  SING N N 30 
NXX C3B C4B  SING N N 31 
NXX C2B C1B  SING N N 32 
NXX O5B C5B  SING N N 33 
NXX C5B C4B  SING N N 34 
NXX C4B O4B  SING N N 35 
NXX C1B O4B  SING N N 36 
NXX C1B N9A  SING N N 37 
NXX N9A C8A  SING Y N 38 
NXX N9A C4A  SING Y N 39 
NXX C8A N7A  DOUB Y N 40 
NXX N3A C4A  DOUB Y N 41 
NXX N3A C2A  SING Y N 42 
NXX C4A C5A  SING Y N 43 
NXX N7A C5A  SING Y N 44 
NXX C2A N1A  DOUB Y N 45 
NXX C5A C6A  DOUB Y N 46 
NXX N1A C6A  SING Y N 47 
NXX C6A N6A  SING N N 48 
NXX O7N HO7N SING N N 49 
NXX C4N H4N  SING N N 50 
NXX C5N H5N  SING N N 51 
NXX C6N H6N  SING N N 52 
NXX C2N H2N  SING N N 53 
NXX C1M H1M  SING N N 54 
NXX C2M H2M  SING N N 55 
NXX O2M HO2M SING N N 56 
NXX C3M H3M  SING N N 57 
NXX O3M HO3M SING N N 58 
NXX C4M H4M  SING N N 59 
NXX C5M H5M1 SING N N 60 
NXX C5M H5M2 SING N N 61 
NXX O2N HO2N SING N N 62 
NXX O1A HO1A SING N N 63 
NXX C5B H5B1 SING N N 64 
NXX C5B H5B2 SING N N 65 
NXX C4B H4B  SING N N 66 
NXX C3B H3B  SING N N 67 
NXX O3B HO3B SING N N 68 
NXX C2B H2B  SING N N 69 
NXX O2P HO2P SING N N 70 
NXX C1B H1B  SING N N 71 
NXX C8A H8A  SING N N 72 
NXX N6A H6A1 SING N N 73 
NXX N6A H6A2 SING N N 74 
NXX C2A H2A  SING N N 75 
# 
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 
NXX SMILES_CANONICAL CACTVS               3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O" 
NXX SMILES           CACTVS               3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O" 
NXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O" 
NXX SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O" 
NXX InChI            InChI                1.03  
;InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
;
NXX InChIKey         InChI                1.03  SENPVEZBRZQVST-HISDBWNOSA-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 
NXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NXX "Create component"     2007-09-04 RCSB 
NXX "Modify aromatic_flag" 2011-06-04 RCSB 
NXX "Modify descriptor"    2011-06-04 RCSB 
# 
