data_NHD
# 
_chem_comp.id                                    NHD 
_chem_comp.name                                  "NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 N6 O15 P2" 
_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                        664.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NHD 
_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        1DRW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NHD PA   AP   P 0  1 N N R 29.892 10.474 17.105 -0.966  -0.971 0.838  PA   NHD 1  
NHD O1A  AO1  O 0  1 N N N 30.781 9.270  17.253 -0.360  -0.511 2.107  O1A  NHD 2  
NHD O2A  AO2  O 0  1 N N N 30.399 11.829 16.751 -1.677  -2.397 1.069  O2A  NHD 3  
NHD O5B  AO5* O 0  1 N N N 29.025 10.005 15.845 -2.062  0.101  0.347  O5B  NHD 4  
NHD C5B  AC5* C 0  1 N N N 27.992 10.764 15.246 -2.983  0.274  1.425  C5B  NHD 5  
NHD C4B  AC4* C 0  1 N N R 27.209 9.720  14.519 -4.057  1.287  1.022  C4B  NHD 6  
NHD O4B  AO4* O 0  1 N N N 26.019 10.313 13.958 -4.867  0.745  -0.035 O4B  NHD 7  
NHD C3B  AC3* C 0  1 N N S 27.920 9.097  13.346 -4.987  1.569  2.217  C3B  NHD 8  
NHD O3B  AO3* O 0  1 N N N 27.161 7.944  13.106 -4.952  2.953  2.571  O3B  NHD 9  
NHD C2B  AC2* C 0  1 N N R 27.642 10.208 12.318 -6.396  1.177  1.700  C2B  NHD 10 
NHD O2B  AO2* O 0  1 N N N 28.008 10.032 10.933 -7.378  2.118  2.135  O2B  NHD 11 
NHD C1B  AC1* C 0  1 N N R 26.133 10.346 12.548 -6.207  1.245  0.163  C1B  NHD 12 
NHD N9A  AN9  N 0  1 Y N N 25.613 11.661 12.165 -7.183  0.390  -0.518 N9A  NHD 13 
NHD C8A  AC8  C 0  1 Y N N 25.960 12.969 12.513 -7.011  -0.920 -0.854 C8A  NHD 14 
NHD N7A  AN7  N 0  1 Y N N 25.112 13.854 12.055 -8.078  -1.371 -1.447 N7A  NHD 15 
NHD C5A  AC5  C 0  1 Y N N 24.165 13.061 11.373 -9.000  -0.382 -1.530 C5A  NHD 16 
NHD C6A  AC6  C 0  1 Y N N 23.040 13.405 10.578 -10.299 -0.285 -2.051 C6A  NHD 17 
NHD O6A  AO6  O 0  1 N N N 22.710 14.713 10.367 -10.893 -1.353 -2.635 O6A  NHD 18 
NHD N1A  AN1  N 0  1 Y N N 22.224 12.380 10.152 -10.933 0.878  -1.958 N1A  NHD 19 
NHD C2A  AC2  C 0  1 Y N N 22.599 11.114 10.349 -10.363 1.925  -1.389 C2A  NHD 20 
NHD N3A  AN3  N 0  1 Y N N 23.693 10.670 10.980 -9.147  1.881  -0.887 N3A  NHD 21 
NHD C4A  AC4  C 0  1 Y N N 24.412 11.702 11.496 -8.438  0.759  -0.930 C4A  NHD 22 
NHD O3   O3   O 0  1 N N N 29.048 10.570 18.357 0.181   -1.118 -0.282 O3   NHD 23 
NHD PN   NP   P 0  1 N N N 28.652 9.638  19.457 1.420   -1.871 0.417  PN   NHD 24 
NHD O1N  NO1  O 0  1 N N N 29.735 9.932  20.461 1.140   -3.390 0.463  O1N  NHD 25 
NHD O2N  NO2  O -1 1 N N N 28.175 8.277  19.044 1.602   -1.338 1.855  O2N  NHD 26 
NHD O5D  NO5* O 0  1 N N N 27.470 10.463 20.113 2.761   -1.598 -0.431 O5D  NHD 27 
NHD C5D  NC5* C 0  1 N N N 26.179 10.256 19.575 3.839   -2.190 0.299  C5D  NHD 28 
NHD C4D  NC4* C 0  1 N N R 25.154 10.980 20.412 5.150   -1.965 -0.456 C4D  NHD 29 
NHD O4D  NO4* O 0  1 N N N 24.956 10.215 21.637 5.483   -0.560 -0.479 O4D  NHD 30 
NHD C3D  NC3* C 0  1 N N S 25.555 12.398 20.834 6.325   -2.637 0.289  C3D  NHD 31 
NHD O3D  NO3* O 0  1 N N N 24.448 13.401 20.597 6.625   -3.907 -0.291 O3D  NHD 32 
NHD C2D  NC2* C 0  1 N N R 25.893 12.163 22.326 7.505   -1.657 0.091  C2D  NHD 33 
NHD O2D  NO2* O 0  1 N N N 25.834 13.375 23.057 8.572   -2.294 -0.615 O2D  NHD 34 
NHD C1D  NC1* C 0  1 N N R 24.850 11.111 22.712 6.901   -0.509 -0.747 C1D  NHD 35 
NHD N1N  NN1  N 1  1 Y N N 25.111 10.256 23.838 7.454   0.779  -0.322 N1N  NHD 36 
NHD C2N  NC2  C 0  1 Y N N 24.127 10.020 24.747 8.397   1.342  -1.050 C2N  NHD 37 
NHD C3N  NC3  C 0  1 Y N N 24.132 9.209  25.856 8.951   2.565  -0.671 C3N  NHD 38 
NHD C7N  NC7  C 0  1 N N N 22.945 8.865  26.587 10.015  3.192  -1.483 C7N  NHD 39 
NHD O7N  NO7  O 0  1 N N N 22.906 7.756  27.469 10.417  2.640  -2.489 O7N  NHD 40 
NHD N7N  NN7  N 0  1 N N N 21.841 9.508  26.208 10.538  4.377  -1.110 N7N  NHD 41 
NHD C4N  NC4  C 0  1 Y N N 25.314 8.536  25.923 8.479   3.190  0.490  C4N  NHD 42 
NHD C5N  NC5  C 0  1 Y N N 26.402 8.682  25.043 7.483   2.561  1.215  C5N  NHD 43 
NHD C6N  NC6  C 0  1 Y N N 26.289 9.568  23.932 6.990   1.345  0.775  C6N  NHD 44 
NHD HOA2 2HOA H 0  0 N N N 29.837 12.589 16.657 -2.057  -2.661 0.220  HOA2 NHD 45 
NHD H51A AH51 H 0  0 N N N 27.398 11.389 15.952 -3.454  -0.681 1.658  H51A NHD 46 
NHD H52A AH52 H 0  0 N N N 28.339 11.615 14.615 -2.450  0.640  2.303  H52A NHD 47 
NHD H4B  AH4* H 0  1 N N N 27.015 8.934  15.286 -3.587  2.213  0.690  H4B  NHD 48 
NHD H3B  AH3* H 0  1 N N N 28.997 8.815  13.400 -4.708  0.951  3.071  H3B  NHD 49 
NHD HO3A AHO3 H 0  0 N N N 27.609 7.551  12.366 -5.596  3.077  3.281  HO3A NHD 50 
NHD H2B  AH2* H 0  1 N N N 28.292 11.098 12.485 -6.660  0.167  2.015  H2B  NHD 51 
NHD HO2A AHO2 H 0  0 N N N 27.836 10.717 10.298 -7.448  2.026  3.095  HO2A NHD 52 
NHD H1B  AH1* H 0  1 N N N 25.587 9.566  11.966 -6.289  2.273  -0.189 H1B  NHD 53 
NHD H8A  AH8  H 0  1 N N N 26.837 13.279 13.104 -6.121  -1.499 -0.657 H8A  NHD 54 
NHD H6A  AH6  H 0  1 N N N 21.957 14.943 9.835  -11.363 -1.828 -1.937 H6A  NHD 55 
NHD H2A  AH2  H 0  1 N N N 21.924 10.342 9.941  -10.915 2.851  -1.335 H2A  NHD 56 
NHD H51N NH51 H 0  0 N N N 26.121 10.545 18.499 3.660   -3.259 0.407  H51N NHD 57 
NHD H52N NH52 H 0  0 N N N 25.939 9.172  19.464 3.904   -1.731 1.285  H52N NHD 58 
NHD H4D  NH4* H 0  1 N N N 24.242 11.070 19.776 5.074   -2.354 -1.472 H4D  NHD 59 
NHD H3D  NH3* H 0  1 N N N 26.396 12.847 20.256 6.092   -2.747 1.348  H3D  NHD 60 
NHD HO3N NHO3 H 0  0 N N N 24.696 14.279 20.858 7.362   -4.278 0.213  HO3N NHD 61 
NHD H2D  NH2* H 0  1 N N N 26.928 11.810 22.541 7.856   -1.282 1.053  H2D  NHD 62 
NHD HO2N NHO2 H 0  0 N N N 26.041 13.230 23.972 8.865   -3.036 -0.069 HO2N NHD 63 
NHD H1D  NH1* H 0  1 N N N 23.908 11.659 22.947 7.093   -0.672 -1.808 H1D  NHD 64 
NHD H2N  NH2  H 0  1 N N N 23.187 10.566 24.557 8.752   0.847  -1.942 H2N  NHD 65 
NHD H71N NH71 H 0  0 N N N 21.869 10.306 25.573 11.236  4.789  -1.643 H71N NHD 66 
NHD H72N NH72 H 0  0 N N N 20.997 9.263  26.727 10.214  4.819  -0.309 H72N NHD 67 
NHD H4N  NH4  H 0  1 N N N 25.396 7.816  26.754 8.883   4.139  0.811  H4N  NHD 68 
NHD H5N  NH5  H 0  1 N N N 27.328 8.111  25.221 7.095   3.013  2.115  H5N  NHD 69 
NHD H6N  NH6  H 0  1 N N N 27.079 9.715  23.177 6.212   0.852  1.339  H6N  NHD 70 
# 
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 
NHD PA  O1A  DOUB N N 1  
NHD PA  O2A  SING N N 2  
NHD PA  O5B  SING N N 3  
NHD PA  O3   SING N N 4  
NHD O2A HOA2 SING N N 5  
NHD O5B C5B  SING N N 6  
NHD C5B C4B  SING N N 7  
NHD C5B H51A SING N N 8  
NHD C5B H52A SING N N 9  
NHD C4B O4B  SING N N 10 
NHD C4B C3B  SING N N 11 
NHD C4B H4B  SING N N 12 
NHD O4B C1B  SING N N 13 
NHD C3B O3B  SING N N 14 
NHD C3B C2B  SING N N 15 
NHD C3B H3B  SING N N 16 
NHD O3B HO3A SING N N 17 
NHD C2B O2B  SING N N 18 
NHD C2B C1B  SING N N 19 
NHD C2B H2B  SING N N 20 
NHD O2B HO2A SING N N 21 
NHD C1B N9A  SING N N 22 
NHD C1B H1B  SING N N 23 
NHD N9A C8A  SING Y N 24 
NHD N9A C4A  SING Y N 25 
NHD C8A N7A  DOUB Y N 26 
NHD C8A H8A  SING N N 27 
NHD N7A C5A  SING Y N 28 
NHD C5A C6A  SING Y N 29 
NHD C5A C4A  DOUB Y N 30 
NHD C6A O6A  SING N N 31 
NHD C6A N1A  DOUB Y N 32 
NHD O6A H6A  SING N N 33 
NHD N1A C2A  SING Y N 34 
NHD C2A N3A  DOUB Y N 35 
NHD C2A H2A  SING N N 36 
NHD N3A C4A  SING Y N 37 
NHD O3  PN   SING N N 38 
NHD PN  O1N  DOUB N N 39 
NHD PN  O2N  SING N N 40 
NHD PN  O5D  SING N N 41 
NHD O5D C5D  SING N N 42 
NHD C5D C4D  SING N N 43 
NHD C5D H51N SING N N 44 
NHD C5D H52N SING N N 45 
NHD C4D O4D  SING N N 46 
NHD C4D C3D  SING N N 47 
NHD C4D H4D  SING N N 48 
NHD O4D C1D  SING N N 49 
NHD C3D O3D  SING N N 50 
NHD C3D C2D  SING N N 51 
NHD C3D H3D  SING N N 52 
NHD O3D HO3N SING N N 53 
NHD C2D O2D  SING N N 54 
NHD C2D C1D  SING N N 55 
NHD C2D H2D  SING N N 56 
NHD O2D HO2N SING N N 57 
NHD C1D N1N  SING N N 58 
NHD C1D H1D  SING N N 59 
NHD N1N C2N  SING Y N 60 
NHD N1N C6N  DOUB Y N 61 
NHD C2N C3N  DOUB Y N 62 
NHD C2N H2N  SING N N 63 
NHD C3N C7N  SING N N 64 
NHD C3N C4N  SING Y N 65 
NHD C7N O7N  DOUB N N 66 
NHD C7N N7N  SING N N 67 
NHD N7N H71N SING N N 68 
NHD N7N H72N SING N N 69 
NHD C4N C5N  DOUB Y N 70 
NHD C4N H4N  SING N N 71 
NHD C5N C6N  SING Y N 72 
NHD C5N H5N  SING N N 73 
NHD C6N H6N  SING N N 74 
# 
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 
NHD InChI            InChI                1.02b 
;InChI=1/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h33,36H,22H2
;
NHD InChIKey         InChI                1.02b DGVSIBCCYUVRNA-DHFIZLJUDO 
NHD SMILES_CANONICAL CACTVS               3.341 NC(=O)c1ccc[n+](c1)[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(O)ncnc45)[C@@H](O)[C@H]2O 
NHD SMILES           CACTVS               3.341 NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(O)ncnc45)[CH](O)[CH]2O 
NHD 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)n4cnc5c4ncnc5O)O)O)O)O)C(=O)N 
NHD SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5O)O)O)O)O)C(=O)N 
# 
_pdbx_chem_comp_identifier.comp_id           NHD 
_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-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate" 
# 
