data_TXP
# 
_chem_comp.id                                    TXP 
_chem_comp.name                                  "1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 N7 O17 P3" 
_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                        747.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TXP 
_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 
TXP O2N    O2N    O 0 1 N N N -25.684 -32.486 9.164  3.368  -0.630 -2.817  O2N    TXP 1  
TXP PN     PN     P 0 1 N N R -26.291 -33.796 8.727  3.306  0.006  -4.303  PN     TXP 2  
TXP O1N    O1N    O 0 1 N N N -27.475 -33.737 7.794  2.832  1.429  -4.364  O1N    TXP 3  
TXP "O5'A" O5*    O 0 0 N N N -26.755 -34.620 10.030 2.431  -1.061 -5.147  "O5'A" TXP 4  
TXP "C5'A" C5*    C 0 0 N N N -25.817 -34.956 11.047 2.826  -2.422 -5.131  "C5'A" TXP 5  
TXP "C4'A" C4*    C 0 0 N N R -26.035 -36.360 11.587 1.856  -3.221 -5.991  "C4'A" TXP 6  
TXP "C3'A" C3*    C 0 0 N N S -27.374 -36.575 12.283 2.191  -4.704 -6.057  "C3'A" TXP 7  
TXP "O3'A" O3*    O 0 0 N N N -27.888 -37.874 11.958 0.997  -5.411 -6.393  "O3'A" TXP 8  
TXP "C2'A" C2*    C 0 0 N N R -27.057 -36.491 13.762 3.174  -4.757 -7.207  "C2'A" TXP 9  
TXP "O2'A" O2*    O 0 0 N N N -27.936 -37.288 14.562 3.256  -6.044 -7.785  "O2'A" TXP 10 
TXP "C1'A" C1*    C 0 0 N N R -25.609 -36.998 13.802 2.599  -3.724 -8.161  "C1'A" TXP 11 
TXP N1N    N1N    N 0 1 N N N -24.856 -36.498 14.963 3.610  -3.087 -8.954  N1N    TXP 12 
TXP C6N    C6N    C 0 1 N N N -24.313 -37.569 15.804 3.023  -2.023 -9.788  C6N    TXP 13 
TXP C5N    C5N    C 0 1 N N N -23.159 -37.015 16.630 3.988  -1.442 -10.785 C5N    TXP 14 
TXP C4N    C4N    C 0 1 N N N -23.559 -35.730 17.343 5.134  -2.057 -11.106 C4N    TXP 15 
TXP C3N    C3N    C 0 1 N N S -24.193 -34.782 16.352 5.498  -3.388 -10.515 C3N    TXP 16 
TXP C7N    C7N    C 0 1 N N N -24.259 -33.357 16.692 5.962  -4.255 -11.645 C7N    TXP 17 
TXP O7N    O7N    O 0 1 N N N -24.029 -32.967 17.936 5.219  -4.576 -12.569 O7N    TXP 18 
TXP N7N    N7N    N 0 1 N N N -24.552 -32.451 15.762 7.271  -4.660 -11.532 N7N    TXP 19 
TXP C2N    C2N    C 0 1 N N N -24.727 -35.254 15.207 4.324  -4.065 -9.786  C2N    TXP 20 
TXP "O4'A" O4*    O 0 0 N N N -25.017 -36.591 12.563 1.950  -2.733 -7.348  "O4'A" TXP 21 
TXP O3     O3     O 0 1 N N N -25.110 -34.726 8.094  4.804  -0.228 -4.861  O3     TXP 22 
TXP PA     PA     P 0 1 N N R -25.281 -36.269 7.618  5.448  0.043  -6.319  PA     TXP 23 
TXP O1A    O1A    O 0 1 N N N -26.730 -36.522 7.336  5.391  1.473  -6.773  O1A    TXP 24 
TXP O2A    O2A    O 0 1 N N N -24.566 -37.237 8.519  4.663  -0.994 -7.282  O2A    TXP 25 
TXP "O5'"  "O5'"  O 0 1 N N N -24.492 -36.351 6.223  6.938  -0.574 -6.178  "O5'"  TXP 26 
TXP "C5'"  "C5'"  C 0 1 N N N -24.134 -35.193 5.481  7.792  -0.630 -7.307  "C5'"  TXP 27 
TXP "C4'"  "C4'"  C 0 1 N N R -23.609 -35.552 4.091  9.119  -1.249 -6.895  "C4'"  TXP 28 
TXP "C3'"  "C3'"  C 0 1 N N R -23.067 -36.971 3.920  10.107 -1.364 -8.051  "C3'"  TXP 29 
TXP "O3'"  "O3'"  O 0 1 N N N -24.108 -37.869 3.507  11.434 -1.360 -7.525  "O3'"  TXP 30 
TXP "O4'"  "O4'"  O 0 1 N N N -22.520 -34.697 3.736  8.870  -2.598 -6.435  "O4'"  TXP 31 
TXP "C1'"  "C1'"  C 0 1 N N R -21.800 -35.338 2.679  9.499  -3.522 -7.344  "C1'"  TXP 32 
TXP "C2'"  "C2'"  C 0 1 N N R -21.955 -36.850 2.885  9.790  -2.736 -8.613  "C2'"  TXP 33 
TXP "O2'"  "O2'"  O 0 1 N N N -22.288 -37.523 1.661  10.861 -3.295 -9.345  "O2'"  TXP 34 
TXP P2     P2     P 0 1 N N N -21.236 -37.807 0.461  11.410 -2.501 -10.648 P2     TXP 35 
TXP OP3    OP3    O 0 1 N N N -20.070 -38.464 1.149  10.177 -2.582 -11.692 OP3    TXP 36 
TXP OP2    OP2    O 0 1 N N N -20.971 -36.457 -0.161 12.493 -3.527 -11.272 OP2    TXP 37 
TXP OP1    OP1    O 0 1 N N N -21.974 -38.750 -0.465 11.929 -1.120 -10.375 OP1    TXP 38 
TXP N9A    N9A    N 0 1 Y N N -20.389 -34.853 2.616  8.632  -4.681 -7.547  N9A    TXP 39 
TXP C4A    C4A    C 0 1 Y N N -19.993 -33.873 1.796  9.025  -5.971 -7.771  C4A    TXP 40 
TXP N3A    N3A    N 0 1 Y N N -20.656 -33.112 0.887  10.279 -6.441 -7.852  N3A    TXP 41 
TXP C2A    C2A    C 0 1 Y N N -20.003 -32.178 0.178  10.270 -7.771 -8.084  C2A    TXP 42 
TXP N1A    N1A    N 0 1 Y N N -18.682 -31.968 0.349  9.210  -8.602 -8.229  N1A    TXP 43 
TXP C6A    C6A    C 0 1 Y N N -17.982 -32.703 1.248  7.972  -8.058 -8.135  C6A    TXP 44 
TXP N6A    N6A    N 0 1 N N N -16.655 -32.504 1.433  6.832  -8.868 -8.276  N6A    TXP 45 
TXP C5A    C5A    C 0 1 Y N N -18.640 -33.674 1.991  7.849  -6.693 -7.897  C5A    TXP 46 
TXP N7A    N7A    N 0 1 Y N N -18.239 -34.548 2.936  6.758  -5.873 -7.755  N7A    TXP 47 
TXP C8A    C8A    C 0 1 Y N N -19.318 -35.267 3.319  7.261  -4.674 -7.546  C8A    TXP 48 
TXP HO2N   HO2N   H 0 0 N N N -25.556 -32.494 10.105 2.592  -0.532 -2.225  HO2N   TXP 49 
TXP "H5'1" 1H5*   H 0 0 N N N -24.804 -34.897 10.623 3.837  -2.506 -5.530  "H5'1" TXP 50 
TXP "H5'2" 2H5*   H 0 0 N N N -25.950 -34.248 11.878 2.806  -2.789 -4.104  "H5'2" TXP 51 
TXP "H4'A" H4*    H 0 0 N N N -26.010 -37.043 10.725 0.833  -3.043 -5.645  "H4'A" TXP 52 
TXP "H3'A" H3*    H 0 0 N N N -28.132 -35.838 11.978 2.575  -5.125 -5.124  "H3'A" TXP 53 
TXP HO3A   HO3*   H 0 0 N N N -28.002 -37.944 11.017 1.190  -6.352 -6.267  HO3A   TXP 54 
TXP "H2'A" H2*    H 0 0 N N N -27.185 -35.482 14.181 4.170  -4.464 -6.853  "H2'A" TXP 55 
TXP "HO2'" HO2*   H 0 0 N N N -27.528 -37.465 15.402 3.615  -6.642 -7.106  "HO2'" TXP 56 
TXP "H1'A" H1*    H 0 0 N N N -25.588 -38.092 13.919 1.845  -4.164 -8.823  "H1'A" TXP 57 
TXP H6N1   1H6N   H 0 0 N N N -25.099 -37.947 16.474 2.687  -1.213 -9.129  H6N1   TXP 58 
TXP H6N2   2H6N   H 0 0 N N N -23.954 -38.393 15.170 2.145  -2.391 -10.334 H6N2   TXP 59 
TXP H5N    H5N    H 0 1 N N N -22.867 -37.763 17.382 3.737  -0.491 -11.245 H5N    TXP 60 
TXP H4N    H4N    H 0 1 N N N -22.666 -35.260 17.781 5.815  -1.582 -11.807 H4N    TXP 61 
TXP H7N1   1H7N   H 0 0 N N N -24.697 -32.917 14.889 7.662  -5.253 -12.257 H7N1   TXP 62 
TXP H7N2   2H7N   H 0 0 N N N -24.616 -31.464 15.912 7.862  -4.389 -10.752 H7N2   TXP 63 
TXP H2N1   1H2N   H 0 0 N N N -25.060 -34.545 14.463 3.637  -4.542 -10.500 H2N1   TXP 64 
TXP H2N2   2H2N   H 0 0 N N N -24.399 -35.982 15.964 4.726  -4.868 -9.156  H2N2   TXP 65 
TXP H3N    H3N    H 0 1 N N N -23.668 -34.641 15.396 6.343  -3.252 -9.830  H3N    TXP 66 
TXP HO2A   HO2A   H 0 0 N N N -24.415 -38.051 8.054  3.761  -0.765 -7.590  HO2A   TXP 67 
TXP "H5'A" "1H5'" H 0 0 N N N -23.347 -34.653 6.027  7.311  -1.233 -8.083  "H5'A" TXP 68 
TXP "H5'B" "2H5'" H 0 0 N N N -25.033 -34.571 5.359  7.943  0.386  -7.686  "H5'B" TXP 69 
TXP "H4'"  "H4'"  H 0 1 N N N -24.501 -35.442 3.457  9.536  -0.685 -6.054  "H4'"  TXP 70 
TXP "H3'"  "H3'"  H 0 1 N N N -22.682 -37.391 4.861  10.039 -0.558 -8.787  "H3'"  TXP 71 
TXP "HO3'" "HO3'" H 0 0 N N N -24.668 -38.067 4.248  11.921 -2.048 -8.004  "HO3'" TXP 72 
TXP "H1'"  "H1'"  H 0 1 N N N -22.206 -35.084 1.689  10.407 -3.919 -6.876  "H1'"  TXP 73 
TXP "H2'"  "H2'"  H 0 1 N N N -21.021 -37.325 3.219  8.905  -2.688 -9.259  "H2'"  TXP 74 
TXP HOP3   HOP3   H 0 0 N N N -19.369 -38.602 0.523  10.246 -2.104 -12.545 HOP3   TXP 75 
TXP HOP2   HOP2   H 0 0 N N N -20.915 -35.799 0.522  13.041 -3.236 -12.031 HOP2   TXP 76 
TXP H2A    H2A    H 0 1 N N N -20.545 -31.584 -0.543 11.245 -8.240 -8.164  H2A    TXP 77 
TXP H6A1   1H6A   H 0 0 N N N -16.198 -32.455 0.545  6.189  -8.951 -7.511  H6A1   TXP 78 
TXP H6A2   2H6A   H 0 0 N N N -16.513 -31.647 1.929  6.722  -9.425 -9.102  H6A2   TXP 79 
TXP H8A    H8A    H 0 1 N N N -19.320 -36.046 4.067  6.689  -3.770 -7.389  H8A    TXP 80 
# 
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 
TXP O2N    PN     SING N N 1  
TXP O2N    HO2N   SING N N 2  
TXP PN     O1N    DOUB N N 3  
TXP PN     O3     SING N N 4  
TXP PN     "O5'A" SING N N 5  
TXP "O5'A" "C5'A" SING N N 6  
TXP "C5'A" "C4'A" SING N N 7  
TXP "C5'A" "H5'1" SING N N 8  
TXP "C5'A" "H5'2" SING N N 9  
TXP "C4'A" "C3'A" SING N N 10 
TXP "C4'A" "O4'A" SING N N 11 
TXP "C4'A" "H4'A" SING N N 12 
TXP "C3'A" "O3'A" SING N N 13 
TXP "C3'A" "C2'A" SING N N 14 
TXP "C3'A" "H3'A" SING N N 15 
TXP "O3'A" HO3A   SING N N 16 
TXP "C2'A" "C1'A" SING N N 17 
TXP "C2'A" "O2'A" SING N N 18 
TXP "C2'A" "H2'A" SING N N 19 
TXP "O2'A" "HO2'" SING N N 20 
TXP "C1'A" "O4'A" SING N N 21 
TXP "C1'A" N1N    SING N N 22 
TXP "C1'A" "H1'A" SING N N 23 
TXP N1N    C2N    SING N N 24 
TXP N1N    C6N    SING N N 25 
TXP C6N    C5N    SING N N 26 
TXP C6N    H6N1   SING N N 27 
TXP C6N    H6N2   SING N N 28 
TXP C5N    C4N    DOUB N N 29 
TXP C5N    H5N    SING N N 30 
TXP C4N    C3N    SING N N 31 
TXP C4N    H4N    SING N N 32 
TXP C3N    C2N    SING N N 33 
TXP C3N    H3N    SING N N 34 
TXP C3N    C7N    SING N N 35 
TXP C7N    N7N    SING N N 36 
TXP C7N    O7N    DOUB N N 37 
TXP N7N    H7N1   SING N N 38 
TXP N7N    H7N2   SING N N 39 
TXP C2N    H2N1   SING N N 40 
TXP C2N    H2N2   SING N N 41 
TXP O3     PA     SING N N 42 
TXP PA     "O5'"  SING N N 43 
TXP PA     O1A    DOUB N N 44 
TXP PA     O2A    SING N N 45 
TXP O2A    HO2A   SING N N 46 
TXP "O5'"  "C5'"  SING N N 47 
TXP "C5'"  "C4'"  SING N N 48 
TXP "C5'"  "H5'A" SING N N 49 
TXP "C5'"  "H5'B" SING N N 50 
TXP "C4'"  "O4'"  SING N N 51 
TXP "C4'"  "C3'"  SING N N 52 
TXP "C4'"  "H4'"  SING N N 53 
TXP "C3'"  "C2'"  SING N N 54 
TXP "C3'"  "O3'"  SING N N 55 
TXP "C3'"  "H3'"  SING N N 56 
TXP "O3'"  "HO3'" SING N N 57 
TXP "O4'"  "C1'"  SING N N 58 
TXP "C1'"  N9A    SING N N 59 
TXP "C1'"  "C2'"  SING N N 60 
TXP "C1'"  "H1'"  SING N N 61 
TXP "C2'"  "O2'"  SING N N 62 
TXP "C2'"  "H2'"  SING N N 63 
TXP "O2'"  P2     SING N N 64 
TXP P2     OP1    DOUB N N 65 
TXP P2     OP2    SING N N 66 
TXP P2     OP3    SING N N 67 
TXP OP3    HOP3   SING N N 68 
TXP OP2    HOP2   SING N N 69 
TXP N9A    C4A    SING Y N 70 
TXP N9A    C8A    SING Y N 71 
TXP C4A    N3A    DOUB Y N 72 
TXP C4A    C5A    SING Y N 73 
TXP N3A    C2A    SING Y N 74 
TXP C2A    N1A    DOUB Y N 75 
TXP C2A    H2A    SING N N 76 
TXP N1A    C6A    SING Y N 77 
TXP C6A    N6A    SING N N 78 
TXP C6A    C5A    DOUB Y N 79 
TXP N6A    H6A1   SING N N 80 
TXP N6A    H6A2   SING N N 81 
TXP C5A    N7A    SING Y N 82 
TXP N7A    C8A    DOUB Y N 83 
TXP C8A    H8A    SING N N 84 
# 
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 
TXP InChI            InChI                1.02b 
;InChI=1/C21H32N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-2,7-11,13-16,20-21,29-31H,3-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t9-,10+,11+,13+,14+,15+,16+,20+,21+/m0/s1/f/h33-34,36,38H,22-23H2
;
TXP InChIKey         InChI                1.02b MGWIKFWDIJJFDG-OAZNKLHFDP 
TXP 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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O 
TXP 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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O 
TXP 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=C[C@@H](C5)C(=O)N)O)O)O)OP(=O)(O)O)N 
TXP 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)OP(=O)(O)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           TXP 
_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-[(3S)-3-aminocarbonyl-3,6-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate" 
# 
