data_TXD
# 
_chem_comp.id                                    TXD 
_chem_comp.name                                  "1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H31 N7 O14 P2" 
_chem_comp.mon_nstd_parent_comp_id               A 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        667.457 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TXD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
TXD O7N    O7N    O 0 1 N N N 59.519 51.083 137.146 -5.560 0.054  -0.356 O7N    TXD 1  
TXD C7N    C7N    C 0 1 N N N 58.883 50.245 137.769 -5.514 1.183  0.125  C7N    TXD 2  
TXD N7N    N7N    N 0 1 N N N 59.159 49.995 139.047 -6.235 2.253  -0.349 N7N    TXD 3  
TXD C3N    C3N    C 0 1 N N R 57.771 49.498 137.074 -4.632 1.517  1.292  C3N    TXD 4  
TXD C2N    C2N    C 0 1 N N N 56.756 48.862 137.781 -3.265 2.022  0.828  C2N    TXD 5  
TXD C4N    C4N    C 0 1 N N N 57.766 49.445 135.567 -4.576 0.288  2.149  C4N    TXD 6  
TXD C5N    C5N    C 0 1 N N N 56.653 48.715 134.998 -3.498 -0.507 2.200  C5N    TXD 7  
TXD C6N    C6N    C 0 1 N N N 55.709 48.117 135.808 -2.262 -0.279 1.388  C6N    TXD 8  
TXD N1N    N1N    N 0 1 N N N 55.769 48.201 137.143 -2.389 0.876  0.459  N1N    TXD 9  
TXD "C1'A" C1*    C 0 0 N N R 54.718 47.544 137.920 -1.616 0.912  -0.791 "C1'A" TXD 10 
TXD "O4'A" O4*    O 0 0 N N N 54.602 46.161 137.584 -0.806 -0.244 -1.075 "O4'A" TXD 11 
TXD "C2'A" C2*    C 0 0 N N R 53.332 48.116 137.663 -0.664 2.101  -0.746 "C2'A" TXD 12 
TXD "O2'A" O2*    O 0 0 N N N 53.142 49.377 138.301 -1.276 3.314  -1.145 "O2'A" TXD 13 
TXD "C3'A" C3*    C 0 0 N N S 52.467 47.000 138.206 0.423  1.674  -1.712 "C3'A" TXD 14 
TXD "O3'A" O3*    O 0 0 N N N 52.244 47.173 139.608 -0.027 1.866  -3.054 "O3'A" TXD 15 
TXD "C4'A" C4*    C 0 0 N N R 53.284 45.732 137.953 0.524  0.180  -1.439 "C4'A" TXD 16 
TXD "C5'A" C5*    C 0 0 N N N 52.692 44.815 136.880 1.464  -0.159 -0.290 "C5'A" TXD 17 
TXD "O5'A" O5*    O 0 0 N N N 52.467 45.503 135.649 1.476  -1.565 -0.115 "O5'A" TXD 18 
TXD PN     PN     P 0 1 N N R 51.928 44.720 134.340 2.405  -2.190 1.054  PN     TXD 19 
TXD O1N    O1N    O 0 1 N N N 51.690 45.746 133.264 2.370  -3.684 1.184  O1N    TXD 20 
TXD O2N    O2N    O 0 1 N N N 52.815 43.542 134.050 3.868  -1.563 0.765  O2N    TXD 21 
TXD O3     O3     O 0 1 N N N 50.506 44.123 134.796 1.920  -1.388 2.371  O3     TXD 22 
TXD PA     PA     P 0 1 N N S 49.932 42.761 134.150 2.495  -1.383 3.882  PA     TXD 23 
TXD O2P    O2P    O 0 1 N N N 50.261 41.614 135.075 3.972  -0.744 3.714  O2P    TXD 24 
TXD O1P    O1P    O 0 1 N N N 50.330 42.672 132.698 2.474  -2.726 4.553  O1P    TXD 25 
TXD "O5'"  "O5'"  O 0 1 N N N 48.343 43.002 134.212 1.642  -0.235 4.638  "O5'"  TXD 26 
TXD "C5'"  "C5'"  C 0 1 N N N 47.781 44.190 133.661 1.586  1.076  4.100  "C5'"  TXD 27 
TXD "C4'"  "C4'"  C 0 1 N N R 46.816 44.834 134.643 0.725  1.943  5.001  "C4'"  TXD 28 
TXD "C3'"  "C3'"  C 0 1 N N S 47.373 45.069 136.046 0.605  3.380  4.523  "C3'"  TXD 29 
TXD "O3'"  "O3'"  O 0 1 N N N 47.429 46.476 136.299 -0.361 3.522  3.504  "O3'"  TXD 30 
TXD "C2'"  "C2'"  C 0 1 N N R 46.399 44.363 136.972 0.248  4.116  5.801  "C2'"  TXD 31 
TXD "O2'"  "O2'"  O 0 1 N N N 46.112 45.113 138.150 -1.154 4.057  6.057  "O2'"  TXD 32 
TXD "C1'"  "C1'"  C 0 1 N N R 45.160 44.219 136.104 0.990  3.316  6.872  "C1'"  TXD 33 
TXD "O4'"  "O4'"  O 0 1 N N N 45.674 43.997 134.799 1.320  2.029  6.307  "O4'"  TXD 34 
TXD N9A    N9A    N 0 1 Y N N 44.228 43.135 136.499 2.212  3.966  7.349  N9A    TXD 35 
TXD C4A    C4A    C 0 1 Y N N 42.906 43.289 136.579 2.336  4.786  8.436  C4A    TXD 36 
TXD N3A    N3A    N 0 1 Y N N 42.081 44.349 136.363 1.370  5.165  9.287  N3A    TXD 37 
TXD C2A    C2A    C 0 1 Y N N 40.747 44.239 136.521 1.874  5.981  10.238 C2A    TXD 38 
TXD N1A    N1A    N 0 1 Y N N 40.168 43.078 136.886 3.148  6.414  10.400 N1A    TXD 39 
TXD C6A    C6A    C 0 1 Y N N 40.910 41.970 137.125 4.070  5.990  9.503  C6A    TXD 40 
TXD N6A    N6A    N 0 1 N N N 40.339 40.798 137.499 5.409  6.404  9.616  N6A    TXD 41 
TXD C5A    C5A    C 0 1 Y N N 42.380 42.070 136.960 3.674  5.144  8.473  C5A    TXD 42 
TXD N7A    N7A    N 0 1 Y N N 43.399 41.203 137.096 4.361  4.562  7.437  N7A    TXD 43 
TXD C8A    C8A    C 0 1 Y N N 44.533 41.868 136.806 3.456  3.863  6.783  C8A    TXD 44 
TXD H7N1   1H7N   H 0 0 N N N 58.542 49.288 139.393 -6.855 2.111  -1.140 H7N1   TXD 45 
TXD H7N2   2H7N   H 0 0 N N N 59.875 50.446 139.580 -6.172 3.180  0.060  H7N2   TXD 46 
TXD H2N1   1H2N   H 0 0 N N N 56.758 48.898 138.860 -3.347 2.682  -0.043 H2N1   TXD 47 
TXD H2N2   2H2N   H 0 0 N N N 56.780 48.838 136.682 -2.749 2.558  1.631  H2N2   TXD 48 
TXD H6N1   1H6N   H 0 0 N N N 54.899 47.566 135.352 -1.407 -0.074 2.038  H6N1   TXD 49 
TXD H6N2   2H6N   H 0 0 N N N 56.536 48.669 136.279 -2.047 -1.164 0.781  H6N2   TXD 50 
TXD H3N    H3N    H 0 1 N N N 57.637 49.407 138.162 -5.133 2.321  1.842  H3N    TXD 51 
TXD H4N    H4N    H 0 1 N N N 58.529 49.913 134.963 -5.444 0.045  2.756  H4N    TXD 52 
TXD H5N    H5N    H 0 1 N N N 56.560 48.637 133.925 -3.514 -1.378 2.850  H5N    TXD 53 
TXD "H1'A" H1*    H 0 0 N N N 55.024 47.704 138.964 -2.353 1.015  -1.594 "H1'A" TXD 54 
TXD "H2'A" H2*    H 0 0 N N N 53.110 48.363 136.614 -0.236 2.239  0.255  "H2'A" TXD 55 
TXD HO2A   HO2*   H 0 0 N N N 53.100 49.253 139.242 -1.139 3.402  -2.104 HO2A   TXD 56 
TXD "H3'A" H3*    H 0 0 N N N 51.476 46.969 137.730 1.361  2.222  -1.593 "H3'A" TXD 57 
TXD HO3A   HO3*   H 0 0 N N N 53.079 47.211 140.060 -0.387 1.015  -3.346 HO3A   TXD 58 
TXD "H4'A" H4*    H 0 0 N N N 53.286 45.121 138.868 0.821  -0.382 -2.330 "H4'A" TXD 59 
TXD "H5'1" 1H5*   H 0 0 N N N 51.730 44.424 137.244 1.117  0.314  0.630  "H5'1" TXD 60 
TXD "H5'2" 2H5*   H 0 0 N N N 53.412 44.005 136.690 2.475  0.182  -0.518 "H5'2" TXD 61 
TXD HO2N   HO2N   H 0 0 N N N 53.002 43.507 133.119 4.420  -1.953 0.054  HO2N   TXD 62 
TXD HO2P   HO2P   H 0 0 N N N 50.330 40.811 134.572 4.584  -0.759 4.480  HO2P   TXD 63 
TXD "H5'A" "1H5'" H 0 0 N N N 48.591 44.899 133.436 2.602  1.475  4.040  "H5'A" TXD 64 
TXD "H5'B" "2H5'" H 0 0 N N N 47.232 43.930 132.744 1.159  1.026  3.094  "H5'B" TXD 65 
TXD "H4'"  "H4'"  H 0 1 N N N 46.589 45.817 134.205 -0.261 1.474  5.102  "H4'"  TXD 66 
TXD "H3'"  "H3'"  H 0 1 N N N 48.394 44.684 136.185 1.572  3.738  4.151  "H3'"  TXD 67 
TXD "HO3'" "HO3'" H 0 0 N N N 47.441 46.629 137.236 -0.102 4.300  2.987  "HO3'" TXD 68 
TXD "H2'"  "H2'"  H 0 1 N N N 46.798 43.410 137.349 0.521  5.175  5.767  "H2'"  TXD 69 
TXD "HO2'" "HO2'" H 0 0 N N N 46.048 44.524 138.893 -1.347 3.166  6.400  "HO2'" TXD 70 
TXD "H1'"  "H1'"  H 0 1 N N N 44.536 45.120 136.197 0.384  3.152  7.769  "H1'"  TXD 71 
TXD H2A    H2A    H 0 1 N N N 40.125 45.105 136.350 1.162  6.339  10.975 H2A    TXD 72 
TXD H6A1   1H6A   H 0 0 N N N 40.198 40.223 136.693 5.729  7.189  9.081  H6A1   TXD 73 
TXD H6A2   2H6A   H 0 0 N N N 40.939 40.326 138.144 6.050  5.855  10.157 H6A2   TXD 74 
TXD H8A    H8A    H 0 1 N N N 45.528 41.448 136.819 3.640  3.266  5.899  H8A    TXD 75 
# 
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 
TXD O7N    C7N    DOUB N N 1  
TXD C7N    C3N    SING N N 2  
TXD C7N    N7N    SING N N 3  
TXD N7N    H7N1   SING N N 4  
TXD N7N    H7N2   SING N N 5  
TXD C3N    C4N    SING N N 6  
TXD C3N    C2N    SING N N 7  
TXD C3N    H3N    SING N N 8  
TXD C2N    N1N    SING N N 9  
TXD C2N    H2N1   SING N N 10 
TXD C2N    H2N2   SING N N 11 
TXD C4N    C5N    DOUB N N 12 
TXD C4N    H4N    SING N N 13 
TXD C5N    C6N    SING N N 14 
TXD C5N    H5N    SING N N 15 
TXD C6N    N1N    SING N N 16 
TXD C6N    H6N1   SING N N 17 
TXD C6N    H6N2   SING N N 18 
TXD N1N    "C1'A" SING N N 19 
TXD "C1'A" "O4'A" SING N N 20 
TXD "C1'A" "C2'A" SING N N 21 
TXD "C1'A" "H1'A" SING N N 22 
TXD "O4'A" "C4'A" SING N N 23 
TXD "C2'A" "C3'A" SING N N 24 
TXD "C2'A" "O2'A" SING N N 25 
TXD "C2'A" "H2'A" SING N N 26 
TXD "O2'A" HO2A   SING N N 27 
TXD "C3'A" "C4'A" SING N N 28 
TXD "C3'A" "O3'A" SING N N 29 
TXD "C3'A" "H3'A" SING N N 30 
TXD "O3'A" HO3A   SING N N 31 
TXD "C4'A" "C5'A" SING N N 32 
TXD "C4'A" "H4'A" SING N N 33 
TXD "C5'A" "O5'A" SING N N 34 
TXD "C5'A" "H5'1" SING N N 35 
TXD "C5'A" "H5'2" SING N N 36 
TXD "O5'A" PN     SING N N 37 
TXD PN     O1N    DOUB N N 38 
TXD PN     O2N    SING N N 39 
TXD PN     O3     SING N N 40 
TXD O2N    HO2N   SING N N 41 
TXD O3     PA     SING N N 42 
TXD PA     O1P    DOUB N N 43 
TXD PA     "O5'"  SING N N 44 
TXD PA     O2P    SING N N 45 
TXD O2P    HO2P   SING N N 46 
TXD "O5'"  "C5'"  SING N N 47 
TXD "C5'"  "C4'"  SING N N 48 
TXD "C5'"  "H5'A" SING N N 49 
TXD "C5'"  "H5'B" SING N N 50 
TXD "C4'"  "O4'"  SING N N 51 
TXD "C4'"  "C3'"  SING N N 52 
TXD "C4'"  "H4'"  SING N N 53 
TXD "C3'"  "O3'"  SING N N 54 
TXD "C3'"  "C2'"  SING N N 55 
TXD "C3'"  "H3'"  SING N N 56 
TXD "O3'"  "HO3'" SING N N 57 
TXD "C2'"  "C1'"  SING N N 58 
TXD "C2'"  "O2'"  SING N N 59 
TXD "C2'"  "H2'"  SING N N 60 
TXD "O2'"  "HO2'" SING N N 61 
TXD "C1'"  "O4'"  SING N N 62 
TXD "C1'"  N9A    SING N N 63 
TXD "C1'"  "H1'"  SING N N 64 
TXD N9A    C4A    SING Y N 65 
TXD N9A    C8A    SING Y N 66 
TXD C4A    N3A    SING Y N 67 
TXD C4A    C5A    DOUB Y N 68 
TXD N3A    C2A    DOUB Y N 69 
TXD C2A    N1A    SING Y N 70 
TXD C2A    H2A    SING N N 71 
TXD N1A    C6A    DOUB Y N 72 
TXD C6A    C5A    SING Y N 73 
TXD C6A    N6A    SING N N 74 
TXD N6A    H6A1   SING N N 75 
TXD N6A    H6A2   SING N N 76 
TXD C5A    N7A    SING Y N 77 
TXD N7A    C8A    DOUB Y N 78 
TXD C8A    H8A    SING N N 79 
# 
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 
TXD InChI            InChI                1.02b 
;InChI=1/C21H31N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,7-11,13-16,20-21,29-32H,3-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t9?,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h34,36H,22-23H2
;
TXD InChIKey         InChI                1.02b GFDCQHGWOHYWLP-ONVVCZLQDR 
TXD SMILES_CANONICAL CACTVS               3.341 NC(=O)[C@H]1CN(CC=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 
TXD SMILES           CACTVS               3.341 NC(=O)[CH]1CN(CC=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 
TXD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CC=CC(C5)C(=O)N)O)O)O)O)N 
TXD SMILES           "OpenEye OEToolkits" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CC=CC(C5)C(=O)N)O)O)O)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           TXD 
_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-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate" 
# 
