data_SND
# 
_chem_comp.id                                    SND 
_chem_comp.name                                  THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N7 O13 P2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-26 
_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                        679.491 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SND 
_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        1PTJ 
_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 
SND PA   AP   P 0  1 N N S -7.484  5.957  26.950 -1.384  -1.578 -0.054 PA   SND 1  
SND O1A  AO1  O 0  1 N N N -7.217  4.557  27.370 -1.665  -1.472 -1.635 O1A  SND 2  
SND O2A  AO2  O 0  1 N N N -7.007  6.927  27.971 -1.195  -2.997 0.320  O2A  SND 3  
SND O5B  AO5* O 0  1 N N N -9.043  6.167  26.669 -2.637  -0.972 0.756  O5B  SND 4  
SND C5B  AC5* C 0  1 N N N -10.013 5.112  26.838 -3.754  -1.821 0.483  C5B  SND 5  
SND C4B  AC4* C 0  1 N N R -11.287 5.496  26.123 -4.985  -1.299 1.226  C4B  SND 6  
SND O4B  AO4* O 0  1 N N N -12.070 6.289  27.051 -5.376  -0.030 0.688  O4B  SND 7  
SND C3B  AC3* C 0  1 N N S -11.178 6.428  24.890 -6.167  -2.273 1.030  C3B  SND 8  
SND O3B  AO3* O 0  1 N N N -11.560 5.899  23.645 -5.987  -3.061 -0.148 O3B  SND 9  
SND C2B  AC2* C 0  1 N N R -11.975 7.658  25.309 -7.370  -1.303 0.867  C2B  SND 10 
SND O2B  AO2* O 0  1 N N N -12.467 8.455  24.259 -8.400  -1.890 0.069  O2B  SND 11 
SND C1B  AC1* C 0  1 N N R -12.992 6.985  26.222 -6.695  -0.120 0.127  C1B  SND 12 
SND N9A  AN9  N 0  1 Y N N -13.785 7.851  27.145 -7.437  1.120  0.370  N9A  SND 13 
SND C8A  AC8  C 0  1 Y N N -13.334 8.782  28.065 -7.196  2.022  1.362  C8A  SND 14 
SND N7A  AN7  N 0  1 Y N N -14.319 9.390  28.750 -8.043  3.007  1.283  N7A  SND 15 
SND C5A  AC5  C 0  1 Y N N -15.464 8.819  28.242 -8.879  2.800  0.237  C5A  SND 16 
SND C6A  AC6  C 0  1 Y N N -16.860 9.010  28.532 -9.961  3.504  -0.318 C6A  SND 17 
SND N6A  AN6  N 0  1 N N N -17.319 9.868  29.442 -10.379 4.705  0.228  N6A  SND 18 
SND N1A  AN1  N 0  1 Y N N -17.794 8.236  27.804 -10.572 2.990  -1.380 N1A  SND 19 
SND C2A  AC2  C 0  1 Y N N -17.349 7.320  26.839 -10.179 1.846  -1.909 C2A  SND 20 
SND N3A  AN3  N 0  1 Y N N -16.075 7.088  26.517 -9.172  1.152  -1.422 N3A  SND 21 
SND C4A  AC4  C 0  1 Y N N -15.162 7.862  27.245 -8.496  1.589  -0.365 C4A  SND 22 
SND O3   O3   O 0  1 N N N -7.082  6.245  25.463 -0.056  -0.744 0.313  O3   SND 23 
SND PN   NP   P 0  1 N N N -6.458  5.296  24.441 1.197   -1.620 -0.193 PN   SND 24 
SND O1N  NO1  O 0  1 N N N -7.317  4.096  24.265 1.381   -1.425 -1.715 O1N  SND 25 
SND O2N  NO2  O -1 1 N N N -5.124  4.868  24.922 0.936   -3.113 0.106  O2N  SND 26 
SND O5D  NO5* O 0  1 N N N -6.319  6.029  23.147 2.530   -1.143 0.574  O5D  SND 27 
SND C5D  NC5* C 0  1 N N N -7.330  6.369  22.257 3.576   -2.029 0.173  C5D  SND 28 
SND C4D  NC4* C 0  1 N N R -7.194  6.991  21.148 4.878   -1.629 0.870  C4D  SND 29 
SND O4D  NO4* O 0  1 N N N -5.853  7.578  21.157 5.324   -0.338 0.400  O4D  SND 30 
SND C3D  NC3* C 0  1 N N S -7.268  5.940  20.028 6.015   -2.602 0.486  C3D  SND 31 
SND O3D  NO3* O 0  1 N N N -8.167  6.413  19.016 5.738   -3.225 -0.770 O3D  SND 32 
SND C2D  NC2* C 0  1 N N R -5.802  5.780  19.574 7.263   -1.698 0.379  C2D  SND 33 
SND O2D  NO2* O 0  1 N N N -5.617  5.711  18.464 7.796   -1.735 -0.946 O2D  SND 34 
SND C1D  NC1* C 0  1 N N R -5.047  6.994  20.104 6.733   -0.286 0.711  C1D  SND 35 
SND N1N  NN1  N 1  1 Y N N -3.716  6.716  20.575 7.402   0.718  -0.121 N1N  SND 36 
SND C2N  NC2  C 0  1 Y N N -2.665  7.299  19.848 8.419   1.388  0.380  C2N  SND 37 
SND C3N  NC3  C 0  1 Y N N -1.341  7.060  20.263 9.075   2.356  -0.383 C3N  SND 38 
SND C7N  NC7  C 0  1 N N N -0.010  7.597  19.613 10.212  3.111  0.179  C7N  SND 39 
SND S7N  NS7  S 0  1 N N N -0.178  8.504  18.285 10.221  3.537  1.837  S7N  SND 40 
SND N7N  NN7  N 0  1 N N N 1.231   7.186  19.932 11.244  3.466  -0.613 N7N  SND 41 
SND C4N  NC4  C 0  1 Y N N -1.050  6.220  21.430 8.640   2.594  -1.693 C4N  SND 42 
SND C5N  NC5  C 0  1 Y N N -2.164  5.665  22.114 7.571   1.859  -2.173 C5N  SND 43 
SND C6N  NC6  C 0  1 Y N N -3.504  5.849  21.774 6.971   0.921  -1.351 C6N  SND 44 
SND HOA2 2HOA H 0  0 N N N -6.905  6.485  28.806 ?       ?      ?      HOA2 SND 45 
SND H51A AH51 H 0  0 N N N -9.619  4.176  26.414 -3.952  -1.827 -0.589 H51A SND 46 
SND H52A AH52 H 0  0 N N N -10.218 4.964  27.909 -3.531  -2.834 0.817  H52A SND 47 
SND H4B  AH4* H 0  1 N N N -11.690 4.532  25.781 -4.761  -1.197 2.288  H4B  SND 48 
SND H3B  AH3* H 0  1 N N N -10.122 6.637  24.664 -6.297  -2.907 1.907  H3B  SND 49 
SND HO3A AHO3 H 0  0 N N N -11.646 6.604  23.014 -6.795  -3.580 -0.264 HO3A SND 50 
SND H2B  AH2* H 0  1 N N N -11.398 8.454  25.801 -7.757  -0.990 1.837  H2B  SND 51 
SND HO2A AHO2 H 0  0 N N N -12.578 9.348  24.564 -8.775  -2.615 0.587  HO2A SND 52 
SND H1B  AH1* H 0  1 N N N -13.761 6.464  25.633 -6.639  -0.326 -0.942 H1B  SND 53 
SND H8A  AH8  H 0  1 N N N -12.287 9.000  28.219 -6.417  1.933  2.105  H8A  SND 54 
SND H61A AH61 H 0  0 N N N -17.434 9.397  30.317 -9.924  5.069  1.004  H61A SND 55 
SND H62A AH62 H 0  0 N N N -16.667 10.619 29.551 -11.127 5.181  -0.164 H62A SND 56 
SND H2A  AH2  H 0  1 N N N -18.102 6.754  26.311 -10.705 1.464  -2.772 H2A  SND 57 
SND H51N NH51 H 0  0 N N N -7.770  5.403  21.970 3.709   -1.969 -0.907 H51N SND 58 
SND H52N NH52 H 0  0 N N N -7.853  7.137  22.845 3.315   -3.050 0.451  H52N SND 59 
SND H4D  NH4* H 0  1 N N N -7.961  7.766  21.002 4.739   -1.612 1.951  H4D  SND 60 
SND H3D  NH3* H 0  1 N N N -7.669  4.958  20.321 6.151   -3.355 1.263  H3D  SND 61 
SND HO3N NHO3 H 0  0 N N N -9.035  6.518  19.387 6.478   -3.819 -0.956 HO3N SND 62 
SND H2D  NH2* H 0  1 N N N -5.466  4.810  19.970 8.019   -2.003 1.104  H2D  SND 63 
SND HO2N NHO2 H 0  0 N N N -6.448  5.692  18.005 8.053   -2.651 -1.119 HO2N SND 64 
SND H1D  NH1* H 0  1 N N N -4.897  7.690  19.266 6.881   -0.062 1.767  H1D  SND 65 
SND H2N  NH2  H 0  1 N N N -2.869  7.919  18.987 8.743   1.194  1.391  H2N  SND 66 
SND H71N NH71 H 0  0 N N N 1.098   6.583  20.719 11.991  3.962  -0.243 H71N SND 67 
SND H72N NH72 H 0  0 N N N 2.091   7.429  19.484 11.241  3.221  -1.551 H72N SND 68 
SND H4N  NH4  H 0  1 N N N -0.037  6.033  21.754 9.127   3.332  -2.313 H4N  SND 69 
SND H5N  NH5  H 0  1 N N N -1.955  5.046  22.974 7.208   2.015  -3.178 H5N  SND 70 
SND H6N  NH6  H 0  1 N N N -4.317  5.404  22.328 6.136   0.346  -1.723 H6N  SND 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 
SND PA  O1A  DOUB N N 1  
SND PA  O2A  SING N N 2  
SND PA  O5B  SING N N 3  
SND PA  O3   SING N N 4  
SND O2A HOA2 SING N N 5  
SND O5B C5B  SING N N 6  
SND C5B C4B  SING N N 7  
SND C5B H51A SING N N 8  
SND C5B H52A SING N N 9  
SND C4B O4B  SING N N 10 
SND C4B C3B  SING N N 11 
SND C4B H4B  SING N N 12 
SND O4B C1B  SING N N 13 
SND C3B O3B  SING N N 14 
SND C3B C2B  SING N N 15 
SND C3B H3B  SING N N 16 
SND O3B HO3A SING N N 17 
SND C2B O2B  SING N N 18 
SND C2B C1B  SING N N 19 
SND C2B H2B  SING N N 20 
SND O2B HO2A SING N N 21 
SND C1B N9A  SING N N 22 
SND C1B H1B  SING N N 23 
SND N9A C8A  SING Y N 24 
SND N9A C4A  SING Y N 25 
SND C8A N7A  DOUB Y N 26 
SND C8A H8A  SING N N 27 
SND N7A C5A  SING Y N 28 
SND C5A C6A  SING Y N 29 
SND C5A C4A  DOUB Y N 30 
SND C6A N6A  SING N N 31 
SND C6A N1A  DOUB Y N 32 
SND N6A H61A SING N N 33 
SND N6A H62A SING N N 34 
SND N1A C2A  SING Y N 35 
SND C2A N3A  DOUB Y N 36 
SND C2A H2A  SING N N 37 
SND N3A C4A  SING Y N 38 
SND O3  PN   SING N N 39 
SND PN  O1N  DOUB N N 40 
SND PN  O2N  SING N N 41 
SND PN  O5D  SING N N 42 
SND O5D C5D  SING N N 43 
SND C5D C4D  SING N N 44 
SND C5D H51N SING N N 45 
SND C5D H52N SING N N 46 
SND C4D O4D  SING N N 47 
SND C4D C3D  SING N N 48 
SND C4D H4D  SING N N 49 
SND O4D C1D  SING N N 50 
SND C3D O3D  SING N N 51 
SND C3D C2D  SING N N 52 
SND C3D H3D  SING N N 53 
SND O3D HO3N SING N N 54 
SND C2D O2D  SING N N 55 
SND C2D C1D  SING N N 56 
SND C2D H2D  SING N N 57 
SND O2D HO2N SING N N 58 
SND C1D N1N  SING N N 59 
SND C1D H1D  SING N N 60 
SND N1N C2N  DOUB Y N 61 
SND N1N C6N  SING Y N 62 
SND C2N C3N  SING Y N 63 
SND C2N H2N  SING N N 64 
SND C3N C7N  SING N N 65 
SND C3N C4N  DOUB Y N 66 
SND C7N S7N  DOUB N N 67 
SND C7N N7N  SING N N 68 
SND N7N H71N SING N N 69 
SND N7N H72N SING N N 70 
SND C4N C5N  SING Y N 71 
SND C4N H4N  SING N N 72 
SND C5N C6N  DOUB Y N 73 
SND C5N H5N  SING N N 74 
SND C6N H6N  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 
SND InChI            InChI                1.02b 
;InChI=1/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h35H,22-23H2
;
SND InChIKey         InChI                1.02b UQYPZLRUJKCREN-XKVNLBSVDB 
SND SMILES_CANONICAL CACTVS               3.341 NC(=S)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(N)ncnc45)[C@@H](O)[C@H]2O 
SND SMILES           CACTVS               3.341 NC(=S)c1ccc[n+](c1)[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 
SND 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(=S)N 
SND 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(=S)N 
# 
_pdbx_chem_comp_identifier.comp_id           SND 
_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)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate" 
# 
