data_AP0
# 
_chem_comp.id                                    AP0 
_chem_comp.name                                  "ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H32 N6 O14 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-09 
_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                        666.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AP0 
_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        2A94 
_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 
AP0 O7N    NO7  O 0 1 N N N 24.925 23.248 6.442  11.486  -0.526 -2.713 O7N    AP0 1  
AP0 C7N    NC7  C 0 1 N N R 25.385 22.300 7.333  10.131  -0.921 -2.943 C7N    AP0 2  
AP0 C8N    NC8  C 0 1 N N N 24.846 22.349 8.750  9.686   -0.433 -4.324 C8N    AP0 3  
AP0 C3N    NC3  C 0 1 N N N 26.379 21.269 6.912  9.245   -0.314 -1.887 C3N    AP0 4  
AP0 C4N    NC4  C 0 1 N N N 26.866 21.231 5.582  9.273   1.172  -1.674 C4N    AP0 5  
AP0 C5N    NC5  C 0 1 N N N 27.862 20.299 5.272  8.644   1.545  -0.364 C5N    AP0 6  
AP0 C6N    NC6  C 0 1 N N N 28.238 19.502 6.333  7.889   0.702  0.306  C6N    AP0 7  
AP0 C2N    NC2  C 0 1 N N N 26.877 20.370 7.870  8.471   -1.101 -1.171 C2N    AP0 8  
AP0 N1N    NN1  N 0 1 N N N 27.827 19.426 7.589  7.647   -0.574 -0.184 N1N    AP0 9  
AP0 C1D    NC1* C 0 1 N N R 28.313 18.570 8.597  6.528   -1.363 0.336  C1D    AP0 10 
AP0 C2D    NC2* C 0 1 N N R 28.467 17.198 8.023  6.734   -1.663 1.838  C2D    AP0 11 
AP0 O2D    NO2* O 0 1 N N N 27.240 16.525 7.912  7.270   -2.975 2.023  O2D    AP0 12 
AP0 C3D    NC3* C 0 1 N N S 29.411 16.680 9.052  5.311   -1.570 2.437  C3D    AP0 13 
AP0 O3D    NO3* O 0 1 N N N 28.599 16.343 10.205 4.924   -2.821 3.008  O3D    AP0 14 
AP0 O4D    NO4* O 0 1 N N N 29.614 19.012 8.891  5.304   -0.599 0.276  O4D    AP0 15 
AP0 C4D    NC4* C 0 1 N N R 30.315 17.884 9.374  4.416   -1.227 1.226  C4D    AP0 16 
AP0 C5D    NC5* C 0 1 N N N 31.731 17.955 8.785  3.306   -0.258 1.638  C5D    AP0 17 
AP0 O5D    NO5* O 0 1 N N N 31.768 17.848 7.375  2.465   0.010  0.514  O5D    AP0 18 
AP0 PN     NP   P 0 1 N N R 33.166 17.652 6.671  1.326   1.030  1.018  PN     AP0 19 
AP0 O1N    NO1  O 0 1 N N N 32.922 17.543 5.205  2.004   2.431  1.428  O1N    AP0 20 
AP0 O2N    NO2  O 0 1 N N N 34.201 18.579 7.179  0.632   0.455  2.192  O2N    AP0 21 
AP0 O3     O3   O 0 1 N N N 33.473 16.154 7.212  0.263   1.274  -0.166 O3     AP0 22 
AP0 PA     AP   P 0 1 N N S 34.889 15.427 7.425  -1.032  1.958  0.504  PA     AP0 23 
AP0 O1A    AO1  O 0 1 N N N 34.574 13.953 7.656  -0.759  3.530  0.716  O1A    AP0 24 
AP0 O2A    AO2  O 0 1 N N N 35.896 15.743 6.363  -1.302  1.323  1.813  O2A    AP0 25 
AP0 O5B    AO5* O 0 1 N N N 35.427 16.071 8.800  -2.304  1.759  -0.462 O5B    AP0 26 
AP0 C5B    AC5* C 0 1 N N N 34.933 15.709 10.067 -3.438  2.279  0.236  C5B    AP0 27 
AP0 C4B    AC4* C 0 1 N N R 36.149 15.619 11.001 -4.688  2.120  -0.631 C4B    AP0 28 
AP0 O4B    AO4* O 0 1 N N N 35.699 15.482 12.328 -4.997  0.726  -0.793 O4B    AP0 29 
AP0 C1B    AC1* C 0 1 N N R 36.731 14.743 12.985 -6.435  0.617  -0.850 C1B    AP0 30 
AP0 C2B    AC2* C 0 1 N N R 37.055 13.627 12.003 -6.918  1.628  0.221  C2B    AP0 31 
AP0 O2B    AO2* O 0 1 N N N 38.260 12.945 12.316 -8.243  2.079  -0.064 O2B    AP0 32 
AP0 C3B    AC3* C 0 1 N N S 37.084 14.432 10.701 -5.894  2.783  0.062  C3B    AP0 33 
AP0 O3B    AO3* O 0 1 N N N 38.388 14.867 10.375 -6.438  3.824  -0.753 O3B    AP0 34 
AP0 N9A    AN9  N 0 1 Y N N 36.300 14.327 14.307 -6.864  -0.742 -0.511 N9A    AP0 35 
AP0 C8A    AC8  C 0 1 Y N N 35.569 13.222 14.697 -6.163  -1.647 0.230  C8A    AP0 36 
AP0 N7A    AN7  N 0 1 Y N N 35.397 13.286 16.039 -6.840  -2.754 0.336  N7A    AP0 37 
AP0 C5A    AC5  C 0 1 Y N N 36.013 14.410 16.505 -8.014  -2.630 -0.329 C5A    AP0 38 
AP0 C6A    AC6  C 0 1 Y N N 36.170 14.969 17.770 -9.115  -3.473 -0.555 C6A    AP0 39 
AP0 N6A    AN6  N 0 1 N N N 35.704 14.369 18.874 -9.143  -4.756 -0.037 N6A    AP0 40 
AP0 C4A    AC4  C 0 1 Y N N 36.586 15.050 15.421 -8.046  -1.336 -0.875 C4A    AP0 41 
AP0 N3A    AN3  N 0 1 Y N N 37.280 16.205 15.556 -9.103  -0.962 -1.589 N3A    AP0 42 
AP0 C2A    AC2  C 0 1 Y N N 37.408 16.762 16.799 -10.112 -1.786 -1.775 C2A    AP0 43 
AP0 N1A    AN1  N 0 1 Y N N 36.874 16.149 17.907 -10.130 -3.009 -1.277 N1A    AP0 44 
AP0 HO7    HO7  H 0 1 N N N 25.263 23.217 5.555  12.018  -0.935 -3.409 HO7    AP0 45 
AP0 H7     H7   H 0 1 N N N 26.069 21.441 7.139  10.057  -2.007 -2.900 H7     AP0 46 
AP0 H81    1H8  H 0 1 N N N 23.732 22.318 8.722  10.328  -0.872 -5.088 H81    AP0 47 
AP0 H82    2H8  H 0 1 N N N 25.218 21.583 9.470  8.653   -0.734 -4.500 H82    AP0 48 
AP0 H83    3H8  H 0 1 N N N 25.016 23.366 9.174  9.761   0.653  -4.367 H83    AP0 49 
AP0 H41    1H4  H 0 1 N N N 27.216 22.249 5.292  10.305  1.522  -1.688 H41    AP0 50 
AP0 H42    2H4  H 0 1 N N N 26.008 21.095 4.883  8.723   1.652  -2.484 H42    AP0 51 
AP0 H5     H5   H 0 1 N N N 28.315 20.200 4.271  8.820   2.530  0.041  H5     AP0 52 
AP0 H6     H6   H 0 1 N N N 29.038 18.769 6.135  7.452   1.006  1.246  H6     AP0 53 
AP0 H2     H2   H 0 1 N N N 26.499 20.408 8.906  8.476   -2.165 -1.352 H2     AP0 54 
AP0 "H1'"  H1*  H 0 1 N N N 27.634 18.566 9.481  6.424   -2.291 -0.226 "H1'"  AP0 55 
AP0 H14    H14  H 0 1 N N N 28.829 17.103 6.973  7.389   -0.918 2.289  H14    AP0 56 
AP0 H15    H15  H 0 1 N N N 27.338 15.653 7.547  7.318   -3.125 2.977  H15    AP0 57 
AP0 H12    H12  H 0 1 N N N 30.011 15.793 8.742  5.262   -0.778 3.184  H12    AP0 58 
AP0 H13    H13  H 0 1 N N N 29.201 16.013 10.861 5.515   -2.982 3.756  H13    AP0 59 
AP0 "H4'"  H4*  H 0 1 N N N 30.504 17.811 10.471 3.987   -2.135 0.801  "H4'"  AP0 60 
AP0 "H5'1" 1H5* H 0 0 N N N 32.391 17.189 9.255  2.713   -0.704 2.437  "H5'1" AP0 61 
AP0 "H5'2" 2H5* H 0 0 N N N 32.251 18.882 9.123  3.749   0.673  1.991  "H5'2" AP0 62 
AP0 HO2    HO2  H 0 1 N N N 35.043 18.461 6.755  ?       ?      ?      HO2    AP0 63 
AP0 H1     H1   H 0 1 N N N 36.734 15.313 6.489  ?       ?      ?      H1     AP0 64 
AP0 H11    1H1  H 0 1 N N N 34.319 14.779 10.052 -3.572  1.733  1.170  H11    AP0 65 
AP0 H12X   2H1  H 0 0 N N N 34.138 16.394 10.443 -3.278  3.335  0.453  H12X   AP0 66 
AP0 H3     H3   H 0 1 N N N 36.733 16.555 10.839 -4.523  2.579  -1.606 H3     AP0 67 
AP0 H4     H4   H 0 1 N N N 37.658 15.321 13.208 -6.803  0.899  -1.837 H4     AP0 68 
AP0 "H2'"  H2*  H 0 1 N N N 36.338 12.774 11.986 -6.863  1.193  1.219  "H2'"  AP0 69 
AP0 H8     H8   H 0 1 N N N 38.462 12.248 11.703 -8.483  2.702  0.636  H8     AP0 70 
AP0 "H3'"  H3*  H 0 1 N N N 36.762 13.833 9.818  -5.606  3.174  1.037  "H3'"  AP0 71 
AP0 H9     H9   H 0 1 N N N 38.965 14.135 10.190 -7.222  4.157  -0.295 H9     AP0 72 
AP0 H10    H10  H 0 1 N N N 35.186 12.420 14.044 -5.191  -1.472 0.665  H10    AP0 73 
AP0 HN61   1HN6 H 0 0 N N N 36.089 13.425 18.901 -8.396  -5.083 0.489  HN61   AP0 74 
AP0 HN62   2HN6 H 0 0 N N N 35.819 14.779 19.801 -9.909  -5.329 -0.200 HN62   AP0 75 
AP0 H111   H11  H 0 0 N N N 37.949 17.717 16.909 -10.958 -1.450 -2.356 H111   AP0 76 
# 
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 
AP0 O7N C7N    SING N N 1  
AP0 O7N HO7    SING N N 2  
AP0 C7N C8N    SING N N 3  
AP0 C7N C3N    SING N N 4  
AP0 C7N H7     SING N N 5  
AP0 C8N H81    SING N N 6  
AP0 C8N H82    SING N N 7  
AP0 C8N H83    SING N N 8  
AP0 C3N C4N    SING N N 9  
AP0 C3N C2N    DOUB N N 10 
AP0 C4N C5N    SING N N 11 
AP0 C4N H41    SING N N 12 
AP0 C4N H42    SING N N 13 
AP0 C5N C6N    DOUB N N 14 
AP0 C5N H5     SING N N 15 
AP0 C6N N1N    SING N N 16 
AP0 C6N H6     SING N N 17 
AP0 C2N N1N    SING N N 18 
AP0 C2N H2     SING N N 19 
AP0 N1N C1D    SING N N 20 
AP0 C1D C2D    SING N N 21 
AP0 C1D O4D    SING N N 22 
AP0 C1D "H1'"  SING N N 23 
AP0 C2D O2D    SING N N 24 
AP0 C2D C3D    SING N N 25 
AP0 C2D H14    SING N N 26 
AP0 O2D H15    SING N N 27 
AP0 C3D O3D    SING N N 28 
AP0 C3D C4D    SING N N 29 
AP0 C3D H12    SING N N 30 
AP0 O3D H13    SING N N 31 
AP0 O4D C4D    SING N N 32 
AP0 C4D C5D    SING N N 33 
AP0 C4D "H4'"  SING N N 34 
AP0 C5D O5D    SING N N 35 
AP0 C5D "H5'1" SING N N 36 
AP0 C5D "H5'2" SING N N 37 
AP0 O5D PN     SING N N 38 
AP0 PN  O1N    DOUB N N 39 
AP0 PN  O2N    SING N N 40 
AP0 PN  O3     SING N N 41 
AP0 O2N HO2    SING N N 42 
AP0 O3  PA     SING N N 43 
AP0 PA  O1A    DOUB N N 44 
AP0 PA  O2A    SING N N 45 
AP0 PA  O5B    SING N N 46 
AP0 O2A H1     SING N N 47 
AP0 O5B C5B    SING N N 48 
AP0 C5B C4B    SING N N 49 
AP0 C5B H11    SING N N 50 
AP0 C5B H12X   SING N N 51 
AP0 C4B O4B    SING N N 52 
AP0 C4B C3B    SING N N 53 
AP0 C4B H3     SING N N 54 
AP0 O4B C1B    SING N N 55 
AP0 C1B C2B    SING N N 56 
AP0 C1B N9A    SING N N 57 
AP0 C1B H4     SING N N 58 
AP0 C2B O2B    SING N N 59 
AP0 C2B C3B    SING N N 60 
AP0 C2B "H2'"  SING N N 61 
AP0 O2B H8     SING N N 62 
AP0 C3B O3B    SING N N 63 
AP0 C3B "H3'"  SING N N 64 
AP0 O3B H9     SING N N 65 
AP0 N9A C8A    SING Y N 66 
AP0 N9A C4A    SING Y N 67 
AP0 C8A N7A    DOUB Y N 68 
AP0 C8A H10    SING N N 69 
AP0 N7A C5A    SING Y N 70 
AP0 C5A C6A    DOUB Y N 71 
AP0 C5A C4A    SING Y N 72 
AP0 C6A N6A    SING N N 73 
AP0 C6A N1A    SING Y N 74 
AP0 N6A HN61   SING N N 75 
AP0 N6A HN62   SING N N 76 
AP0 C4A N3A    DOUB Y N 77 
AP0 N3A C2A    SING Y N 78 
AP0 C2A N1A    DOUB Y N 79 
AP0 C2A H111   SING N N 80 
# 
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 
AP0 InChI            InChI                1.02b 
;InChI=1/C22H32N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-10,12-13,15-18,21-22,29-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/t10-,12-,13-,15-,16-,17-,18-,21-,22-/m1/s1/f/h34,36H,23H2
;
AP0 InChIKey         InChI                1.02b APPJAZKWQWZFMO-RGTDIJHEDZ 
AP0 SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O 
AP0 SMILES           CACTVS               3.341 C[CH](O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O 
AP0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C1=CN(C=CC1)[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)O 
AP0 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C1=CN(C=CC1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O 
# 
_pdbx_chem_comp_identifier.comp_id           AP0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-[3-(1-hydroxyethyl)-4H-pyridin-1-yl]oxolan-2-yl]methyl hydrogen phosphate" 
# 
