data_NA7
# 
_chem_comp.id                                    NA7 
_chem_comp.name                                  "[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H24 N5 O16 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-15 
_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                        623.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NA7 
_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        ? 
_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 
NA7 PA     AP   P 0 1 N N R 111.616 18.660 51.152 -2.914  4.065  1.678  PA     NA7 1  
NA7 O1A    AO1  O 0 1 N N N 112.536 19.544 51.932 -1.952  5.365  1.701  O1A    NA7 2  
NA7 O2A    AO2  O 0 1 N N N 110.550 19.446 50.482 -3.532  3.757  0.345  O2A    NA7 3  
NA7 O5B    AO5* O 0 1 N N N 112.494 17.883 50.046 -2.015  2.891  2.334  O5B    NA7 4  
NA7 C5B    AC5* C 0 1 N N N 113.296 16.764 50.361 -0.881  2.428  1.621  C5B    NA7 5  
NA7 C4B    AC4* C 0 1 N N R 113.861 16.195 49.064 -0.199  1.333  2.429  C4B    NA7 6  
NA7 O4B    AO4* O 0 1 N N N 114.637 15.038 49.320 -1.128  0.236  2.584  O4B    NA7 7  
NA7 C3B    AC3* C 0 1 N N R 112.764 15.778 48.099 1.032   0.761  1.734  C3B    NA7 8  
NA7 O3B    AO3* O 0 1 N N N 113.148 16.189 46.804 1.918   0.238  2.725  O3B    NA7 9  
NA7 C2B    AC2* C 0 1 N N R 112.702 14.267 48.230 0.447   -0.380 0.926  C2B    NA7 10 
NA7 O2B    AO2* O 0 1 N N N 112.428 13.612 47.015 1.399   -1.370 0.596  O2B    NA7 11 
NA7 C1B    AC1* C 0 1 N N R 114.092 13.889 48.692 -0.616  -0.910 1.877  C1B    NA7 12 
NA7 N9A    AN9  N 0 1 Y N N 114.067 12.762 49.638 -1.713  -1.611 1.213  N9A    NA7 13 
NA7 C8A    AC8  C 0 1 Y N N 113.194 12.557 50.679 -1.798  -2.963 1.003  C8A    NA7 14 
NA7 N7A    AN7  N 0 1 Y N N 113.533 11.403 51.304 -2.906  -3.300 0.376  N7A    NA7 15 
NA7 C5A    AC5  C 0 1 Y N N 114.612 10.878 50.677 -3.568  -2.116 0.171  C5A    NA7 16 
NA7 C6A    AC6  C 0 1 Y N N 115.362 9.729  50.911 -4.784  -1.814 -0.435 C6A    NA7 17 
NA7 N6A    AN6  N 0 1 N N N 115.303 9.166  52.116 -5.586  -2.830 -0.982 N6A    NA7 18 
NA7 N1A    AN1  N 0 1 Y N N 116.437 9.449  50.083 -5.189  -0.522 -0.490 N1A    NA7 19 
NA7 C2A    AC2  C 0 1 Y N N 116.767 10.299 49.040 -4.374  0.414  0.054  C2A    NA7 20 
NA7 N3A    AN3  N 0 1 Y N N 116.021 11.442 48.820 -3.181  0.246  0.664  N3A    NA7 21 
NA7 C4A    AC4  C 0 1 Y N N 114.959 11.722 49.626 -2.843  -1.052 0.684  C4A    NA7 22 
NA7 O3     O3   O 0 1 N N N 111.010 17.443 52.043 -3.966  4.355  2.870  O3     NA7 23 
NA7 PN     NP   P 0 1 N N R 109.697 17.491 52.997 -5.130  3.431  3.507  PN     NA7 24 
NA7 O1N    NO1  O 0 1 N N N 109.265 16.090 53.241 -4.637  2.144  4.103  O1N    NA7 25 
NA7 O2N    NO2  O 0 1 N N N 109.975 18.367 54.165 -5.854  4.421  4.562  O2N    NA7 26 
NA7 O5D    NO5* O 0 1 N N N 108.558 18.174 52.080 -6.208  3.255  2.313  O5D    NA7 27 
NA7 C5D    NC5* C 0 1 N N N 107.227 18.325 52.543 -6.747  4.398  1.671  C5D    NA7 28 
NA7 C4D    NC4* C 0 1 N N R 106.244 18.108 51.393 -7.725  3.949  0.599  C4D    NA7 29 
NA7 O4D    NO4* O 0 1 N N N 106.653 18.820 50.230 -7.050  3.102  -0.347 O4D    NA7 30 
NA7 C3D    NC3* C 0 1 N N S 106.137 16.631 51.024 -8.880  3.124  1.147  C3D    NA7 31 
NA7 O3D    NO3* O 0 1 N N N 104.868 16.127 51.390 -9.939  3.935  1.606  O3D    NA7 32 
NA7 C2D    NC2* C 0 1 N N S 106.370 16.570 49.522 -9.251  2.268  -0.045 C2D    NA7 33 
NA7 O2D    NO2* O 0 1 N N N 105.170 16.290 48.836 -10.030 2.996  -0.989 O2D    NA7 34 
NA7 C1D    NC1* C 0 1 N N N 106.861 17.957 49.121 -7.886  1.962  -0.631 C1D    NA7 35 
NA7 P2B    AP2* P 0 1 N N N 110.998 12.933 46.732 2.690   -0.942 -0.286 P2B    NA7 36 
NA7 O1X    AOP1 O 0 1 N N N 110.132 12.876 47.965 3.317   0.303  0.532  O1X    NA7 37 
NA7 O2X    AOP2 O 0 1 N N N 111.241 11.517 46.283 2.029   -0.240 -1.584 O2X    NA7 38 
NA7 O3X    AOP3 O 0 1 N N N 110.310 13.729 45.654 3.647   -2.058 -0.588 O3X    NA7 39 
NA7 HAO1   HAO1 H 0 0 N N N 113.310 19.731 51.414 -2.275  6.202  1.304  HAO1   NA7 40 
NA7 "H5'1" 1H5* H 0 0 N N N 112.688 16.001 50.869 -1.208  2.042  0.651  "H5'1" NA7 41 
NA7 "H5'2" 2H5* H 0 0 N N N 114.116 17.064 51.030 -0.199  3.269  1.460  "H5'2" NA7 42 
NA7 "HC4'" HC4* H 0 0 N N N 114.470 16.997 48.621 0.033   1.713  3.429  "HC4'" NA7 43 
NA7 "HC3'" HC3* H 0 0 N N N 111.778 16.223 48.301 1.592   1.484  1.136  "HC3'" NA7 44 
NA7 "HO3'" HO3* H 0 0 N N N 113.234 17.135 46.784 1.363   -0.036 3.471  "HO3'" NA7 45 
NA7 "HC2'" HC2* H 0 0 N N N 111.892 13.970 48.912 -0.005  0.000  0.002  "HC2'" NA7 46 
NA7 "HC1'" HC1* H 0 0 N N N 114.699 13.565 47.834 -0.213  -1.625 2.603  "HC1'" NA7 47 
NA7 HC8    HC8  H 0 1 N N N 112.375 13.206 50.953 -1.026  -3.647 1.327  HC8    NA7 48 
NA7 HN61   1HN6 H 0 0 N N N 115.288 8.171  52.019 -6.410  -3.125 -0.494 HN61   NA7 49 
NA7 HN62   2HN6 H 0 0 N N N 116.104 9.437  52.650 -5.275  -3.313 -1.804 HN62   NA7 50 
NA7 HC2    HC2  H 0 1 N N N 117.606 10.069 48.400 -4.729  1.437  -0.009 HC2    NA7 51 
NA7 HNO2   HNO2 H 0 0 N N N 110.034 17.838 54.952 -6.517  4.050  5.182  HNO2   NA7 52 
NA7 "H51'" H51* H 0 0 N N N 107.096 19.340 52.946 -7.254  5.016  2.418  "H51'" NA7 53 
NA7 "H52'" H52* H 0 0 N N N 107.032 17.581 53.329 -5.928  4.972  1.227  "H52'" NA7 54 
NA7 "HN4'" HN4* H 0 0 N N N 105.268 18.478 51.740 -8.087  4.834  0.063  "HN4'" NA7 55 
NA7 "HN3'" HN3* H 0 0 N N N 106.872 16.008 51.555 -8.540  2.485  1.971  "HN3'" NA7 56 
NA7 "HN5'" HN5* H 0 0 N N N 104.831 16.014 52.333 -10.144 3.637  2.505  "HN5'" NA7 57 
NA7 "HN6'" HN6* H 0 0 N N N 107.090 15.777 49.271 -9.815  1.370  0.223  "HN6'" NA7 58 
NA7 "HN7'" HN7* H 0 0 N N N 104.456 16.227 49.459 -10.550 3.653  -0.492 "HN7'" NA7 59 
NA7 "H1'1" 1H1* H 0 0 N N N 107.930 17.921 48.864 -7.427  1.096  -0.143 "H1'1" NA7 60 
NA7 "H1'2" 2H1* H 0 0 N N N 106.313 18.321 48.239 -7.904  1.802  -1.713 "H1'2" NA7 61 
NA7 HOP1   HOP1 H 0 0 N N N 110.683 12.864 48.739 4.162   0.696  0.225  HOP1   NA7 62 
NA7 HOP2   HOP2 H 0 0 N N N 111.292 11.489 45.335 2.611   0.030  -2.326 HOP2   NA7 63 
# 
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 
NA7 PA  O5B    SING N N 1  
NA7 PA  O2A    DOUB N N 2  
NA7 PA  O1A    SING N N 3  
NA7 PA  O3     SING N N 4  
NA7 O1A HAO1   SING N N 5  
NA7 O5B C5B    SING N N 6  
NA7 C5B C4B    SING N N 7  
NA7 C5B "H5'1" SING N N 8  
NA7 C5B "H5'2" SING N N 9  
NA7 C4B C3B    SING N N 10 
NA7 C4B O4B    SING N N 11 
NA7 C4B "HC4'" SING N N 12 
NA7 O4B C1B    SING N N 13 
NA7 C3B O3B    SING N N 14 
NA7 C3B C2B    SING N N 15 
NA7 C3B "HC3'" SING N N 16 
NA7 O3B "HO3'" SING N N 17 
NA7 C2B O2B    SING N N 18 
NA7 C2B C1B    SING N N 19 
NA7 C2B "HC2'" SING N N 20 
NA7 O2B P2B    SING N N 21 
NA7 C1B N9A    SING N N 22 
NA7 C1B "HC1'" SING N N 23 
NA7 N9A C4A    SING Y N 24 
NA7 N9A C8A    SING Y N 25 
NA7 C8A N7A    DOUB Y N 26 
NA7 C8A HC8    SING N N 27 
NA7 N7A C5A    SING Y N 28 
NA7 C5A C4A    DOUB Y N 29 
NA7 C5A C6A    SING Y N 30 
NA7 C6A N1A    DOUB Y N 31 
NA7 C6A N6A    SING N N 32 
NA7 N6A HN61   SING N N 33 
NA7 N6A HN62   SING N N 34 
NA7 N1A C2A    SING Y N 35 
NA7 C2A N3A    DOUB Y N 36 
NA7 C2A HC2    SING N N 37 
NA7 N3A C4A    SING Y N 38 
NA7 O3  PN     SING N N 39 
NA7 PN  O5D    SING N N 40 
NA7 PN  O1N    DOUB N N 41 
NA7 PN  O2N    SING N N 42 
NA7 O2N HNO2   SING N N 43 
NA7 O5D C5D    SING N N 44 
NA7 C5D C4D    SING N N 45 
NA7 C5D "H51'" SING N N 46 
NA7 C5D "H52'" SING N N 47 
NA7 C4D O4D    SING N N 48 
NA7 C4D C3D    SING N N 49 
NA7 C4D "HN4'" SING N N 50 
NA7 O4D C1D    SING N N 51 
NA7 C3D C2D    SING N N 52 
NA7 C3D O3D    SING N N 53 
NA7 C3D "HN3'" SING N N 54 
NA7 O3D "HN5'" SING N N 55 
NA7 C2D O2D    SING N N 56 
NA7 C2D C1D    SING N N 57 
NA7 C2D "HN6'" SING N N 58 
NA7 O2D "HN7'" SING N N 59 
NA7 C1D "H1'1" SING N N 60 
NA7 C1D "H1'2" SING N N 61 
NA7 P2B O3X    DOUB N N 62 
NA7 P2B O2X    SING N N 63 
NA7 P2B O1X    SING N N 64 
NA7 O1X HOP1   SING N N 65 
NA7 O2X HOP2   SING N N 66 
# 
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 
NA7 SMILES           ACDLabs              10.04 O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(OP(=O)(O)O)C4O 
NA7 InChI            InChI                1.02b 
;InChI=1/C15H24N5O16P3/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(35-37(24,25)26)11(23)8(34-15)3-33-39(29,30)36-38(27,28)32-2-7-10(22)6(21)1-31-7/h4-8,10-12,15,21-23H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)/t6-,7+,8+,10-,11+,12+,15+/m0/s1/f/h24-25,27,29H,16H2
;
NA7 InChIKey         InChI                1.02b XDDBFIXGEVGCEU-LTGWCKJADA 
NA7 SMILES_CANONICAL CACTVS               3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O 
NA7 SMILES           CACTVS               3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O 
NA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H](CO4)O)O)O)OP(=O)(O)O)N 
NA7 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)O)O)O)OP(=O)(O)O)N 
# 
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 
NA7 "SYSTEMATIC NAME" ACDLabs              10.04 "[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" 
NA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl [[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate"                           
# 
