data_SAD
# 
_chem_comp.id                                    SAD 
_chem_comp.name                                  "BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H27 N7 O13 P2 Se" 
_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                        714.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SAD 
_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        1ADG 
_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 
SAD PA   AP   P  0 1 N N R 13.580 7.325  27.436 0.162  1.549  -1.759  PA   SAD 1  
SAD O1A  AO1  O  0 1 N N N 13.055 5.924  27.284 -1.110 2.124  -2.247  O1A  SAD 2  
SAD O2A  AO2  O  0 1 N N N 14.986 7.668  27.012 1.131  2.734  -1.260  O2A  SAD 3  
SAD O5B  AO5* O  0 1 N N N 13.292 7.734  28.978 0.877  0.739  -2.953  O5B  SAD 4  
SAD C5B  AC5* C  0 1 N N N 13.610 6.804  30.038 1.115  1.677  -4.004  C5B  SAD 5  
SAD C4B  AC4* C  0 1 N N R 14.996 7.119  30.622 1.797  0.967  -5.176  C4B  SAD 6  
SAD O4B  AO4* O  0 1 N N N 15.157 6.409  31.849 0.937  -0.063 -5.690  O4B  SAD 7  
SAD C3B  AC3* C  0 1 N N R 16.180 6.679  29.755 2.050  1.969  -6.319  C3B  SAD 8  
SAD O3B  AO3* O  0 1 N N N 17.100 7.778  29.593 3.446  2.066  -6.608  O3B  SAD 9  
SAD C2B  AC2* C  0 1 N N S 16.649 5.339  30.371 1.287  1.363  -7.527  C2B  SAD 10 
SAD O2B  AO2* O  0 1 N N N 18.022 5.037  30.105 2.048  1.497  -8.729  O2B  SAD 11 
SAD C1B  AC1* C  0 1 N N R 16.360 5.611  31.829 1.159  -0.125 -7.116  C1B  SAD 12 
SAD N9A  AN9  N  0 1 Y N N 16.260 4.476  32.796 0.019  -0.752 -7.788  N9A  SAD 13 
SAD C8A  AC8  C  0 1 Y N N 15.689 3.261  32.631 -1.276 -0.738 -7.363  C8A  SAD 14 
SAD N7A  AN7  N  0 1 Y N N 15.645 2.596  33.798 -2.026 -1.393 -8.201  N7A  SAD 15 
SAD C5A  AC5  C  0 1 Y N N 16.242 3.420  34.665 -1.262 -1.867 -9.215  C5A  SAD 16 
SAD C6A  AC6  C  0 1 Y N N 16.259 3.240  36.047 -1.514 -2.622 -10.373 C6A  SAD 17 
SAD N6A  AN6  N  0 1 N N N 15.850 2.127  36.656 -2.796 -3.049 -10.674 N6A  SAD 18 
SAD N1A  AN1  N  0 1 Y N N 16.765 4.281  36.734 -0.494 -2.917 -11.172 N1A  SAD 19 
SAD C2A  AC2  C  0 1 Y N N 17.230 5.387  36.147 0.731  -2.513 -10.892 C2A  SAD 20 
SAD N3A  AN3  N  0 1 Y N N 17.215 5.541  34.834 1.014  -1.804 -9.819  N3A  SAD 21 
SAD C4A  AC4  C  0 1 Y N N 16.685 4.574  34.063 0.058  -1.457 -8.965  C4A  SAD 22 
SAD C3   C3   C  0 1 N N N 12.676 8.539  26.470 -0.174 0.415  -0.372  C3   SAD 23 
SAD PN   NP   P  0 1 N N S 12.143 10.049 27.299 -0.984 1.333  0.978   PN   SAD 24 
SAD O1N  NO1  O  0 1 N N N 12.158 11.076 26.224 -2.257 1.908  0.490   O1N  SAD 25 
SAD O2N  NO2  O  0 1 N N N 12.863 10.397 28.581 -0.016 2.518  1.478   O2N  SAD 26 
SAD O5D  NO5* O  0 1 N N N 10.603 9.752  27.642 -1.282 0.331  2.203   O5D  SAD 27 
SAD C5D  NC5* C  0 1 N N N 9.940  8.607  27.071 -1.914 1.106  3.225   C5D  SAD 28 
SAD C4D  NC4* C  0 1 N N R 10.147 7.379  27.968 -2.226 0.209  4.425   C4D  SAD 29 
SAD O4D  NO4* O  0 1 N N N 9.625  7.765  29.234 -1.007 -0.338 4.974   O4D  SAD 30 
SAD C3D  NC3* C  0 1 N N S 9.258  6.336  27.351 -2.839 1.039  5.575   C3D  SAD 31 
SAD O3D  NO3* O  0 1 N N N 10.073 5.457  26.546 -4.263 0.922  5.572   O3D  SAD 32 
SAD C2D  NC2* C  0 1 N N S 8.663  5.692  28.592 -2.244 0.406  6.854   C2D  SAD 33 
SAD O2D  NO2* O  0 1 N N N 9.517  4.676  29.132 -3.283 -0.119 7.683   O2D  SAD 34 
SAD C1D  NC1* C  0 1 N N R 8.538  6.883  29.550 -1.340 -0.728 6.324   C1D  SAD 35 
SAD C2N  NC2  C  0 1 Y N N 7.385  7.821  29.499 -0.092 -0.839 7.161   C2N  SAD 36 
SAD N3N  NN3  N  0 1 Y N N 6.140  7.439  29.182 0.405  -1.844 7.851   N3N  SAD 37 
SAD C4N  NC4  C  0 1 Y N N 5.415  8.559  29.206 1.531  -1.851 8.577   C4N  SAD 38 
SAD C5N  NC5  C  0 1 Y N N 6.077  9.719  29.446 2.379  -0.781 8.712   C5N  SAD 39 
SAD SE1N NSE1 SE 0 0 Y N N 7.737  9.523  29.822 1.341  0.486  7.572   SE1N SAD 40 
SAD C6N  NC6  C  0 1 N N N 3.952  8.461  29.001 1.888  -3.103 9.277   C6N  SAD 41 
SAD O6N  NO6  O  0 1 N N N 3.188  9.441  29.054 1.167  -4.077 9.186   O6N  SAD 42 
SAD N6N  NN6  N  0 1 N N N 3.574  7.213  28.767 3.013  -3.164 10.016  N6N  SAD 43 
SAD HOA2 2HOA H  0 0 N N N 15.317 8.553  27.108 1.947  2.317  -0.951  HOA2 SAD 44 
SAD H51A AH51 H  0 0 N N N 12.820 6.784  30.825 0.166  2.098  -4.337  H51A SAD 45 
SAD H52A AH52 H  0 0 N N N 13.531 5.744  29.700 1.759  2.476  -3.639  H52A SAD 46 
SAD H4B  AH4* H  0 1 N N N 15.014 8.229  30.718 2.741  0.533  -4.848  H4B  SAD 47 
SAD H3B  AH3* H  0 1 N N N 17.019 8.367  30.405 1.645  2.948  -6.065  H3B  SAD 48 
SAD HO3A AHO3 H  0 0 N N N 17.834 7.505  29.055 3.534  2.658  -7.367  HO3A SAD 49 
SAD H2B  AH2* H  0 1 N N N 18.592 5.786  30.427 0.305  1.822  -7.638  H2B  SAD 50 
SAD HO2A AHO2 H  0 0 N N N 18.309 4.214  30.483 2.091  2.442  -8.929  HO2A SAD 51 
SAD H1B  AH1* H  0 1 N N N 17.276 6.110  32.221 2.079  -0.665 -7.338  H1B  SAD 52 
SAD H8A  AH8  H  0 1 N N N 15.310 2.865  31.673 -1.627 -0.256 -6.463  H8A  SAD 53 
SAD H61A AH61 H  0 0 N N N 15.494 1.370  36.108 -2.957 -3.570 -11.477 H61A SAD 54 
SAD H62A AH62 H  0 0 N N N 15.898 2.053  37.656 -3.532 -2.827 -10.084 H62A SAD 55 
SAD H2A  AH2  H  0 1 N N N 17.640 6.201  36.767 1.531  -2.775 -11.568 H2A  SAD 56 
SAD H31  1H3  H  0 1 N N N 13.273 8.807  25.567 0.762  -0.008 -0.013  H31  SAD 57 
SAD H32  2H3  H  0 1 N N N 11.792 8.048  25.999 -0.830 -0.386 -0.710  H32  SAD 58 
SAD HON2 2HON H  0 0 N N N 12.582 11.192 29.017 0.799  2.101  1.786   HON2 SAD 59 
SAD H51N NH51 H  0 0 N N N 8.860  8.804  26.875 -2.840 1.531  2.839   H51N SAD 60 
SAD H52N NH52 H  0 0 N N N 10.264 8.417  26.021 -1.247 1.910  3.536   H52N SAD 61 
SAD H4D  NH4* H  0 1 N N N 11.196 7.016  28.069 -2.904 -0.592 4.132   H4D  SAD 62 
SAD H3D  NH3* H  0 1 N N N 8.462  6.689  26.654 -2.542 2.084  5.491   H3D  SAD 63 
SAD HO3N NHO3 H  0 0 N N N 9.511  4.797  26.156 -4.588 1.458  6.308   HO3N SAD 64 
SAD H2D  NH2* H  0 1 N N N 9.731  4.933  30.077 -1.652 1.138  7.404   H2D  SAD 65 
SAD HO2N NHO2 H  0 0 N N N 9.145  4.273  29.907 -2.855 -0.499 8.462   HO2N SAD 66 
SAD H1D  NH1* H  0 1 N N N 8.466  6.359  30.531 -1.881 -1.675 6.323   H1D  SAD 67 
SAD HN5  HN5  H  0 1 N N N 5.425  10.604 29.357 3.304  -0.664 9.257   HN5  SAD 68 
SAD H61N NH61 H  0 0 N N N 4.295  6.523  28.735 3.247  -3.986 10.476  H61N SAD 69 
SAD H62N NH62 H  0 0 N N N 2.601  6.986  28.729 3.591  -2.388 10.086  H62N SAD 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 
SAD PA  O1A  DOUB N N 1  
SAD PA  O2A  SING N N 2  
SAD PA  O5B  SING N N 3  
SAD PA  C3   SING N N 4  
SAD O2A HOA2 SING N N 5  
SAD O5B C5B  SING N N 6  
SAD C5B C4B  SING N N 7  
SAD C5B H51A SING N N 8  
SAD C5B H52A SING N N 9  
SAD C4B O4B  SING N N 10 
SAD C4B C3B  SING N N 11 
SAD C4B H4B  SING N N 12 
SAD O4B C1B  SING N N 13 
SAD C3B O3B  SING N N 14 
SAD C3B C2B  SING N N 15 
SAD C3B H3B  SING N N 16 
SAD O3B HO3A SING N N 17 
SAD C2B O2B  SING N N 18 
SAD C2B C1B  SING N N 19 
SAD C2B H2B  SING N N 20 
SAD O2B HO2A SING N N 21 
SAD C1B N9A  SING N N 22 
SAD C1B H1B  SING N N 23 
SAD N9A C8A  SING Y N 24 
SAD N9A C4A  SING Y N 25 
SAD C8A N7A  DOUB Y N 26 
SAD C8A H8A  SING N N 27 
SAD N7A C5A  SING Y N 28 
SAD C5A C6A  SING Y N 29 
SAD C5A C4A  DOUB Y N 30 
SAD C6A N6A  SING N N 31 
SAD C6A N1A  DOUB Y N 32 
SAD N6A H61A SING N N 33 
SAD N6A H62A SING N N 34 
SAD N1A C2A  SING Y N 35 
SAD C2A N3A  DOUB Y N 36 
SAD C2A H2A  SING N N 37 
SAD N3A C4A  SING Y N 38 
SAD C3  PN   SING N N 39 
SAD C3  H31  SING N N 40 
SAD C3  H32  SING N N 41 
SAD PN  O1N  DOUB N N 42 
SAD PN  O2N  SING N N 43 
SAD PN  O5D  SING N N 44 
SAD O2N HON2 SING N N 45 
SAD O5D C5D  SING N N 46 
SAD C5D C4D  SING N N 47 
SAD C5D H51N SING N N 48 
SAD C5D H52N SING N N 49 
SAD C4D O4D  SING N N 50 
SAD C4D C3D  SING N N 51 
SAD C4D H4D  SING N N 52 
SAD O4D C1D  SING N N 53 
SAD C3D O3D  SING N N 54 
SAD C3D C2D  SING N N 55 
SAD C3D H3D  SING N N 56 
SAD O3D HO3N SING N N 57 
SAD C2D O2D  SING N N 58 
SAD C2D C1D  SING N N 59 
SAD C2D H2D  SING N N 60 
SAD O2D HO2N SING N N 61 
SAD C1D C2N  SING N N 62 
SAD C1D H1D  SING N N 63 
SAD C2N N3N  DOUB Y N 64 
SAD C2N SE1N SING Y N 65 
SAD N3N C4N  SING Y N 66 
SAD C4N C5N  DOUB Y N 67 
SAD C4N C6N  SING N N 68 
SAD C5N SE1N SING Y N 69 
SAD C5N HN5  SING N N 70 
SAD C6N O6N  DOUB N N 71 
SAD C6N N6N  SING N N 72 
SAD N6N H61N SING N N 73 
SAD N6N H62N 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 
SAD SMILES           ACDLabs              10.04 O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(c[se]4)C(=O)N)C(O)C5O 
SAD InChI            InChI                1.02b 
;InChI=1/C20H27N7O13P2Se/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12+,13+,14+,15-,20-/m1/s1/f/h33,35H,21-22H2
;
SAD InChIKey         InChI                1.02b BQVYVGJIUMNETO-AXYYSOOFDG 
SAD SMILES_CANONICAL CACTVS               3.341 NC(=O)c1c[se]c(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O 
SAD SMILES           CACTVS               3.341 NC(=O)c1c[se]c(n1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O 
SAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N 
SAD SMILES           "OpenEye OEToolkits" 1.5.0 c1c(nc([se]1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=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 
SAD "SYSTEMATIC NAME" ACDLabs              10.04 
"[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)" 
SAD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(4-aminocarbonyl-1,3-selenazol-2-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid" 
# 
