data_TAD
# 
_chem_comp.id                                    TAD 
_chem_comp.name                                  "BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 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                     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                        667.480 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TAD 
_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        1AER 
_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 
TAD PA   AP   P 0 1 N N R 55.057 76.373 14.722 -0.235 -1.570 1.228   PA   TAD 1  
TAD O1A  AO1  O 0 1 N N N 55.648 77.315 15.699 -1.631 -1.735 1.692   O1A  TAD 2  
TAD O2A  AO2  O 0 1 N N N 54.201 76.911 13.638 0.344  -2.995 0.753   O2A  TAD 3  
TAD O5B  AO5* O 0 1 N N N 54.241 75.266 15.527 0.666  -0.998 2.432   O5B  TAD 4  
TAD C5B  AC5* C 0 1 N N N 52.855 75.444 15.873 0.594  -1.954 3.492   C5B  TAD 5  
TAD C4B  AC4* C 0 1 N N R 52.417 74.309 16.795 1.434  -1.468 4.675   C4B  TAD 6  
TAD O4B  AO4* O 0 1 N N N 51.056 74.524 17.222 0.912  -0.223 5.167   O4B  TAD 7  
TAD C3B  AC3* C 0 1 N N S 52.393 72.981 16.060 1.356  -2.489 5.827   C3B  TAD 8  
TAD O3B  AO3* O 0 1 N N N 52.517 71.854 16.946 2.654  -2.995 6.145   O3B  TAD 9  
TAD C2B  AC2* C 0 1 N N R 51.013 73.009 15.439 0.786  -1.671 7.016   C2B  TAD 10 
TAD O2B  AO2* O 0 1 N N N 50.761 71.693 14.934 1.451  -2.013 8.234   O2B  TAD 11 
TAD C1B  AC1* C 0 1 N N R 50.229 73.483 16.655 1.115  -0.216 6.597   C1B  TAD 12 
TAD N9A  AN9  N 0 1 Y N N 48.832 73.928 16.412 0.202  0.729  7.243   N9A  TAD 13 
TAD C8A  AC8  C 0 1 Y N N 47.851 73.783 17.315 -1.029 1.098  6.792   C8A  TAD 14 
TAD N7A  AN7  N 0 1 Y N N 46.653 74.110 16.821 -1.565 1.954  7.612   N7A  TAD 15 
TAD C5A  AC5  C 0 1 Y N N 46.938 74.483 15.586 -0.714 2.189  8.639   C5A  TAD 16 
TAD C6A  AC6  C 0 1 Y N N 45.986 74.895 14.667 -0.751 2.996  9.788   C6A  TAD 17 
TAD N6A  AN6  N 0 1 N N N 44.697 74.967 14.992 -1.852 3.789  10.062  N6A  TAD 18 
TAD N1A  AN1  N 0 1 Y N N 46.451 75.229 13.445 0.295  2.981  10.607  N1A  TAD 19 
TAD C2A  AC2  C 0 1 Y N N 47.757 75.168 13.156 1.350  2.228  10.354  C2A  TAD 20 
TAD N3A  AN3  N 0 1 Y N N 48.662 74.754 14.046 1.429  1.456  9.290   N3A  TAD 21 
TAD C4A  AC4  C 0 1 Y N N 48.280 74.395 15.290 0.428  1.402  8.418   C4A  TAD 22 
TAD C3   C3   C 0 1 N N N 56.348 75.409 13.942 -0.193 -0.401 -0.170  C3   TAD 23 
TAD PN   NP   P 0 1 N N S 57.903 75.301 14.822 -1.215 -1.049 -1.534  PN   TAD 24 
TAD O1N  NO1  O 0 1 N N N 57.653 74.815 16.198 -2.610 -1.213 -1.070  O1N  TAD 25 
TAD O2N  NO2  O 0 1 N N N 58.650 76.564 14.627 -0.635 -2.474 -2.008  O2N  TAD 26 
TAD O5D  NO5* O 0 1 N N N 58.670 74.146 14.037 -1.178 -0.016 -2.769  O5D  TAD 27 
TAD C5D  NC5* C 0 1 N N N 59.234 74.395 12.741 -1.993 -0.577 -3.800  C5D  TAD 28 
TAD C4D  NC4* C 0 1 N N R 60.015 73.178 12.272 -2.001 0.359  -5.010  C4D  TAD 29 
TAD O4D  NO4* O 0 1 N N N 59.220 71.985 12.379 -0.664 0.513  -5.536  O4D  TAD 30 
TAD C3D  NC3* C 0 1 N N S 60.308 73.293 10.792 -2.812 -0.261 -6.169  C3D  TAD 31 
TAD O3D  NO3* O 0 1 N N N 61.470 74.056 10.465 -4.136 0.275  -6.196  O3D  TAD 32 
TAD C2D  NC2* C 0 1 N N R 60.492 71.848 10.376 -2.032 0.153  -7.438  C2D  TAD 33 
TAD O2D  NO2* O 0 1 N N N 61.874 71.502 10.211 -2.852 0.956  -8.290  O2D  TAD 34 
TAD C1D  NC1* C 0 1 N N R 59.792 71.034 11.457 -0.840 0.972  -6.894  C1D  TAD 35 
TAD C2N  NC2  C 0 1 Y N N 58.749 70.058 11.038 0.399  0.697  -7.705  C2N  TAD 36 
TAD N3N  NN3  N 0 1 Y N N 57.652 69.820 11.747 1.144  1.543  -8.368  N3N  TAD 37 
TAD C4N  NC4  C 0 1 Y N N 56.924 68.896 11.117 2.212  1.107  -9.037  C4N  TAD 38 
TAD C5N  NC5  C 0 1 Y N N 57.417 68.433 9.958  2.487  -0.235 -8.987  C5N  TAD 39 
TAD S1N  NS1  S 0 1 Y N N 58.849 69.258 9.509  1.195  -0.816 -7.986  S1N  TAD 40 
TAD C6N  NC6  C 0 1 N N N 55.663 68.455 11.754 3.069  2.034  -9.796  C6N  TAD 41 
TAD O6N  NO6  O 0 1 N N N 54.815 67.743 11.215 4.040  1.612  -10.395 O6N  TAD 42 
TAD N6N  NN6  N 0 1 N N N 55.550 68.927 12.983 2.776  3.349  -9.828  N6N  TAD 43 
TAD HOA2 2HOA H 0 0 N N N 53.821 76.306 13.011 1.253  -2.843 0.459   HOA2 TAD 44 
TAD H51A AH51 H 0 0 N N N 52.654 76.448 16.313 -0.443 -2.069 3.807   H51A TAD 45 
TAD H52A AH52 H 0 0 N N N 52.202 75.533 14.973 0.977  -2.913 3.144   H52A TAD 46 
TAD H4B  AH4* H 0 1 N N N 53.138 74.289 17.645 2.471  -1.338 4.364   H4B  TAD 47 
TAD H3B  AH3* H 0 1 N N N 53.237 72.866 15.340 0.682  -3.305 5.568   H3B  TAD 48 
TAD HO3A AHO3 H 0 0 N N N 52.502 71.022 16.486 2.548  -3.579 6.908   HO3A TAD 49 
TAD H2B  AH2* H 0 1 N N N 50.785 73.653 14.557 -0.289 -1.815 7.108   H2B  TAD 50 
TAD HO2A AHO2 H 0 0 N N N 49.894 71.710 14.544 1.206  -2.926 8.439   HO2A TAD 51 
TAD H1B  AH1* H 0 1 N N N 50.050 72.625 17.345 2.151  0.027  6.836   H1B  TAD 52 
TAD H8A  AH8  H 0 1 N N N 48.011 73.433 18.348 -1.492 0.733  5.887   H8A  TAD 53 
TAD H61A AH61 H 0 0 N N N 43.996 75.270 14.315 -1.865 4.342  10.858  H61A TAD 54 
TAD H62A AH62 H 0 0 N N N 44.613 75.558 15.819 -2.610 3.791  9.457   H62A TAD 55 
TAD H2A  AH2  H 0 1 N N N 48.098 75.468 12.151 2.179  2.246  11.046  H2A  TAD 56 
TAD H31  1H3  H 0 1 N N N 55.969 74.383 13.720 0.834  -0.280 -0.511  H31  TAD 57 
TAD H32  2H3  H 0 1 N N N 56.526 75.787 12.908 -0.586 0.563  0.151   H32  TAD 58 
TAD HON2 2HON H 0 0 N N N 59.475 76.506 15.094 0.273  -2.322 -2.302  HON2 TAD 59 
TAD H51N NH51 H 0 0 N N N 58.460 74.705 12.000 -3.010 -0.703 -3.431  H51N TAD 60 
TAD H52N NH52 H 0 0 N N N 59.854 75.321 12.726 -1.590 -1.546 -4.094  H52N TAD 61 
TAD H4D  NH4* H 0 1 N N N 60.935 73.128 12.899 -2.414 1.330  -4.734  H4D  TAD 62 
TAD H3D  NH3* H 0 1 N N N 59.489 73.839 10.268 -2.842 -1.346 -6.075  H3D  TAD 63 
TAD HO3N NHO3 H 0 0 N N N 61.654 74.128 9.535  -4.593 -0.147 -6.936  HO3N TAD 64 
TAD H2D  NH2* H 0 1 N N N 60.050 71.642 9.373  -1.676 -0.727 -7.972  H2D  TAD 65 
TAD HO2N NHO2 H 0 0 N N N 61.989 70.595 9.950  -2.315 1.183  -9.061  HO2N TAD 66 
TAD H1D  NH1* H 0 1 N N N 60.577 70.371 11.890 -1.074 2.036  -6.907  H1D  TAD 67 
TAD H5N  NH5  H 0 1 N N N 56.823 67.618 9.509  3.294  -0.785 -9.449  H5N  TAD 68 
TAD H61N NH61 H 0 0 N N N 56.252 69.516 13.429 3.340  3.959  -10.328 H61N TAD 69 
TAD H62N NH62 H 0 0 N N N 54.680 68.623 13.422 1.999  3.684  -9.354  H62N TAD 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 
TAD PA  O1A  DOUB N N 1  
TAD PA  O2A  SING N N 2  
TAD PA  O5B  SING N N 3  
TAD PA  C3   SING N N 4  
TAD O2A HOA2 SING N N 5  
TAD O5B C5B  SING N N 6  
TAD C5B C4B  SING N N 7  
TAD C5B H51A SING N N 8  
TAD C5B H52A SING N N 9  
TAD C4B O4B  SING N N 10 
TAD C4B C3B  SING N N 11 
TAD C4B H4B  SING N N 12 
TAD O4B C1B  SING N N 13 
TAD C3B O3B  SING N N 14 
TAD C3B C2B  SING N N 15 
TAD C3B H3B  SING N N 16 
TAD O3B HO3A SING N N 17 
TAD C2B O2B  SING N N 18 
TAD C2B C1B  SING N N 19 
TAD C2B H2B  SING N N 20 
TAD O2B HO2A SING N N 21 
TAD C1B N9A  SING N N 22 
TAD C1B H1B  SING N N 23 
TAD N9A C8A  SING Y N 24 
TAD N9A C4A  SING Y N 25 
TAD C8A N7A  DOUB Y N 26 
TAD C8A H8A  SING N N 27 
TAD N7A C5A  SING Y N 28 
TAD C5A C6A  SING Y N 29 
TAD C5A C4A  DOUB Y N 30 
TAD C6A N6A  SING N N 31 
TAD C6A N1A  DOUB Y N 32 
TAD N6A H61A SING N N 33 
TAD N6A H62A SING N N 34 
TAD N1A C2A  SING Y N 35 
TAD C2A N3A  DOUB Y N 36 
TAD C2A H2A  SING N N 37 
TAD N3A C4A  SING Y N 38 
TAD C3  PN   SING N N 39 
TAD C3  H31  SING N N 40 
TAD C3  H32  SING N N 41 
TAD PN  O1N  DOUB N N 42 
TAD PN  O2N  SING N N 43 
TAD PN  O5D  SING N N 44 
TAD O2N HON2 SING N N 45 
TAD O5D C5D  SING N N 46 
TAD C5D C4D  SING N N 47 
TAD C5D H51N SING N N 48 
TAD C5D H52N SING N N 49 
TAD C4D O4D  SING N N 50 
TAD C4D C3D  SING N N 51 
TAD C4D H4D  SING N N 52 
TAD O4D C1D  SING N N 53 
TAD C3D O3D  SING N N 54 
TAD C3D C2D  SING N N 55 
TAD C3D H3D  SING N N 56 
TAD O3D HO3N SING N N 57 
TAD C2D O2D  SING N N 58 
TAD C2D C1D  SING N N 59 
TAD C2D H2D  SING N N 60 
TAD O2D HO2N SING N N 61 
TAD C1D C2N  SING N N 62 
TAD C1D H1D  SING N N 63 
TAD C2N N3N  DOUB Y N 64 
TAD C2N S1N  SING Y N 65 
TAD N3N C4N  SING Y N 66 
TAD C4N C5N  DOUB Y N 67 
TAD C4N C6N  SING N N 68 
TAD C5N S1N  SING Y N 69 
TAD C5N H5N  SING N N 70 
TAD C6N O6N  DOUB N N 71 
TAD C6N N6N  SING N N 72 
TAD N6N H61N SING N N 73 
TAD 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 
TAD SMILES           ACDLabs              10.04 O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(cs4)C(=O)N)C(O)C5O 
TAD InChI            InChI                1.02b 
;InChI=1/C20H27N7O13P2S/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
;
TAD InChIKey         InChI                1.02b CRWWKLKZKYLFQV-MEFLTKTKDC 
TAD SMILES_CANONICAL CACTVS               3.341 NC(=O)c1csc(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 
TAD SMILES           CACTVS               3.341 NC(=O)c1csc(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 
TAD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(nc(s1)[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 
TAD SMILES           "OpenEye OEToolkits" 1.5.0 c1c(nc(s1)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 
TAD "SYSTEMATIC NAME" ACDLabs              10.04 
"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)" 
TAD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(2R,3S,4R,5R)-5-(4-aminocarbonyl-1,3-thiazol-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" 
# 
