data_NAX
# 
_chem_comp.id                                    NAX 
_chem_comp.name                                  "BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H31 N7 O15 P2" 
_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                        683.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NAX 
_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        1BDM 
_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 
NAX PA     AP   P 0 1 N N S 45.320 26.741 33.414 0.778  1.033  -1.088  PA     NAX 1  
NAX O1A    AO1  O 0 1 N N N 46.441 26.795 32.478 -0.040 2.186  -1.523  O1A    NAX 2  
NAX O2A    AO2  O 0 1 N N N 43.928 26.606 32.887 2.184  1.561  -0.509  O2A    NAX 3  
NAX O5B    AO5* O 0 1 N N N 45.488 27.944 34.401 1.046  0.061  -2.343  O5B    NAX 4  
NAX C5B    AC5* C 0 1 N N N 46.732 28.250 34.940 1.739  0.834  -3.324  C5B    NAX 5  
NAX C4B    AC4* C 0 1 N N R 46.657 29.714 35.184 2.026  -0.034 -4.550  C4B    NAX 6  
NAX O4B    AO4* O 0 1 N N N 47.856 30.076 35.939 0.790  -0.480 -5.133  O4B    NAX 7  
NAX C3B    AC3* C 0 1 N N S 46.685 30.587 33.922 2.768  0.792  -5.617  C3B    NAX 8  
NAX O3B    AO3* O 0 1 N N N 45.617 31.511 33.971 4.044  0.218  -5.908  O3B    NAX 9  
NAX C2B    AC2* C 0 1 N N R 47.998 31.408 34.104 1.843  0.717  -6.861  C2B    NAX 10 
NAX O2B    AO2* O 0 1 N N N 47.973 32.718 33.583 2.609  0.546  -8.055  O2B    NAX 11 
NAX C1B    AC1* C 0 1 N N R 48.137 31.419 35.636 0.996  -0.545 -6.560  C1B    NAX 12 
NAX N9A    AN9  N 0 1 Y N N 49.483 31.699 36.118 -0.284 -0.492 -7.269  N9A    NAX 13 
NAX C8A    AC8  C 0 1 Y N N 50.694 31.266 35.632 -1.422 0.119  -6.835  C8A    NAX 14 
NAX N7A    AN7  N 0 1 Y N N 51.729 31.762 36.268 -2.370 -0.028 -7.714  N7A    NAX 15 
NAX C5A    AC5  C 0 1 Y N N 51.165 32.610 37.222 -1.902 -0.744 -8.765  C5A    NAX 16 
NAX C6A    AC6  C 0 1 Y N N 51.748 33.416 38.189 -2.454 -1.200 -9.974  C6A    NAX 17 
NAX N6A    AN6  N 0 1 N N N 53.079 33.563 38.214 -3.772 -0.929 -10.297 N6A    NAX 18 
NAX N1A    AN1  N 0 1 Y N N 50.917 34.164 39.002 -1.681 -1.898 -10.800 N1A    NAX 19 
NAX C2A    AC2  C 0 1 Y N N 49.576 34.087 38.860 -0.423 -2.161 -10.500 C2A    NAX 20 
NAX N3A    AN3  N 0 1 Y N N 48.921 33.313 37.982 0.136  -1.754 -9.380  N3A    NAX 21 
NAX C4A    AC4  C 0 1 Y N N 49.790 32.666 37.155 -0.556 -1.045 -8.495  C4A    NAX 22 
NAX O3     O3   O 0 1 N N N 45.651 25.578 34.322 -0.004 0.222  0.061   O3     NAX 23 
NAX PN     NP   P 0 1 N N R 44.682 24.709 35.275 -0.237 1.249  1.279   PN     NAX 24 
NAX O1N    NO1  O 0 1 N N N 43.959 23.575 34.625 -1.040 2.399  0.807   O1N    NAX 25 
NAX O2N    NO2  O 0 1 N N N 43.762 25.785 35.899 1.186  1.774  1.818   O2N    NAX 26 
NAX O5D    NO5* O 0 1 N N N 45.718 24.088 36.398 -1.019 0.500  2.470   O5D    NAX 27 
NAX C5D    NC5* C 0 1 N N N 46.428 24.940 37.306 -1.195 1.459  3.515   C5D    NAX 28 
NAX C4D    NC4* C 0 1 N N R 47.400 24.041 38.038 -1.936 0.808  4.685   C4D    NAX 29 
NAX O4D    NO4* O 0 1 N N N 46.684 22.950 38.720 -1.166 -0.291 5.218   O4D    NAX 30 
NAX C3D    NC3* C 0 1 N N S 48.281 23.287 37.031 -2.070 1.802  5.860   C3D    NAX 31 
NAX O3D    NO3* O 0 1 N N N 49.635 23.360 37.467 -3.360 2.416  5.851   O3D    NAX 32 
NAX C2D    NC2* C 0 1 N N R 47.852 21.825 37.163 -1.896 0.921  7.120   C2D    NAX 33 
NAX O2D    NO2* O 0 1 N N N 48.878 20.895 36.773 -3.073 0.967  7.929   O2D    NAX 34 
NAX C1D    NC1* C 0 1 N N R 47.529 21.829 38.668 -1.674 -0.498 6.554   C1D    NAX 35 
NAX N1N    NN1  N 0 1 N N N 46.793 20.648 39.136 -0.693 -1.223 7.366   N1N    NAX 36 
NAX C2N    NC2  C 0 1 N N N 47.138 20.045 40.313 0.568  -0.727 7.534   C2N    NAX 37 
NAX C3N    NC3  C 0 1 N N N 46.338 19.022 40.875 1.394  -1.204 8.476   C3N    NAX 38 
NAX C7N    NC7  C 0 1 N N N 46.600 18.435 42.247 2.683  -0.635 8.603   C7N    NAX 39 
NAX O7N    NO7  O 0 1 N N N 45.930 17.458 42.559 3.024  0.270  7.865   O7N    NAX 40 
NAX N7N    NN7  N 0 1 N N N 47.644 18.904 42.927 3.534  -1.096 9.542   N7N    NAX 41 
NAX C4N    NC4  C 0 1 N N N 45.113 18.548 40.170 1.005  -2.325 9.399   C4N    NAX 42 
NAX C5N    NC5  C 0 1 N N N 44.507 19.669 39.368 -0.520 -2.458 9.450   C5N    NAX 43 
NAX C6N    NC6  C 0 1 N N S 45.468 20.240 38.362 -1.053 -2.493 8.011   C6N    NAX 44 
NAX O6N    NO6  O 0 1 N N N 46.020 19.249 37.427 -0.460 -3.582 7.301   O6N    NAX 45 
NAX HOA2   2HOA H 0 0 N N N 43.199 26.570 33.495 2.686  0.780  -0.237  HOA2   NAX 46 
NAX H51A   AH51 H 0 0 N N N 47.007 27.646 35.836 1.124  1.685  -3.618  H51A   NAX 47 
NAX H52A   AH52 H 0 0 N N N 47.597 27.930 34.313 2.680  1.193  -2.905  H52A   NAX 48 
NAX H4B    AH4* H 0 1 N N N 45.685 29.898 35.698 2.631  -0.894 -4.261  H4B    NAX 49 
NAX H3B    AH3* H 0 1 N N N 46.619 29.994 32.979 2.881  1.825  -5.288  H3B    NAX 50 
NAX HO3A   AHO3 H 0 0 N N N 45.634 32.051 33.189 4.430  0.743  -6.622  HO3A   NAX 51 
NAX H2B    AH2* H 0 1 N N N 48.847 30.955 33.541 1.210  1.602  -6.930  H2B    NAX 52 
NAX HO2A   AHO2 H 0 0 N N N 48.773 33.218 33.693 3.110  1.362  -8.185  HO2A   NAX 53 
NAX H1B    AH1* H 0 1 N N N 47.491 32.204 36.093 1.545  -1.448 -6.828  H1B    NAX 54 
NAX H8A    AH8  H 0 1 N N N 50.826 30.567 34.788 -1.521 0.650  -5.900  H8A    NAX 55 
NAX H61A   AH61 H 0 0 N N N 53.507 34.155 38.925 -4.142 -1.250 -11.135 H61A   NAX 56 
NAX H62A   AH62 H 0 0 N N N 53.387 33.882 37.295 -4.326 -0.418 -9.687  H62A   NAX 57 
NAX H2A    AH2  H 0 1 N N N 48.957 34.715 39.523 0.169  -2.732 -11.199 H2A    NAX 58 
NAX HNO2   2HNO H 0 0 N N N 43.191 25.273 36.460 1.677  0.995  2.115   HNO2   NAX 59 
NAX "H5'1" 1H5* H 0 0 N N N 46.913 25.813 36.811 -1.775 2.302  3.141   "H5'1" NAX 60 
NAX "H5'2" 2H5* H 0 0 N N N 45.762 25.523 37.983 -0.220 1.810  3.853   "H5'2" NAX 61 
NAX H4D    NH4* H 0 1 N N N 47.971 24.697 38.734 -2.919 0.463  4.365   H4D    NAX 62 
NAX H3D    NH3* H 0 1 N N N 48.185 23.694 35.997 -1.287 2.559  5.811   H3D    NAX 63 
NAX HO3N   NHO3 H 0 0 N N N 50.180 22.893 36.844 -3.385 3.023  6.603   HO3N   NAX 64 
NAX H2D    NH2* H 0 1 N N N 47.017 21.492 36.502 -1.027 1.243  7.693   H2D    NAX 65 
NAX HO2N   NHO2 H 0 0 N N N 48.611 19.986 36.855 -3.190 1.888  8.200   HO2N   NAX 66 
NAX H1D    NH1* H 0 1 N N N 48.443 21.838 39.305 -2.617 -1.045 6.521   H1D    NAX 67 
NAX H2N    NH2  H 0 1 N N N 48.062 20.384 40.809 0.909  0.071  6.891   H2N    NAX 68 
NAX H71N   NH71 H 0 0 N N N 48.201 19.717 42.667 4.417  -0.706 9.629   H71N   NAX 69 
NAX H72N   NH72 H 0 0 N N N 47.820 18.508 43.850 3.261  -1.815 10.133  H72N   NAX 70 
NAX H41N   NH41 H 0 0 N N N 45.315 17.649 39.542 1.437  -3.261 9.043   H41N   NAX 71 
NAX H42N   NH42 H 0 0 N N N 44.376 18.094 40.873 1.383  -2.113 10.398  H42N   NAX 72 
NAX H51N   NH51 H 0 0 N N N 43.558 19.345 38.879 -0.947 -1.605 9.978   H51N   NAX 73 
NAX H52N   NH52 H 0 0 N N N 44.102 20.466 40.034 -0.789 -3.381 9.963   H52N   NAX 74 
NAX H6N    NH6  H 0 1 N N N 44.894 21.040 37.839 -2.137 -2.607 8.022   H6N    NAX 75 
NAX HO6N   NHO6 H 0 0 N N N 45.227 19.004 36.963 -0.723 -4.391 7.760   HO6N   NAX 76 
# 
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 
NAX PA  O1A    DOUB N N 1  
NAX PA  O2A    SING N N 2  
NAX PA  O5B    SING N N 3  
NAX PA  O3     SING N N 4  
NAX O2A HOA2   SING N N 5  
NAX O5B C5B    SING N N 6  
NAX C5B C4B    SING N N 7  
NAX C5B H51A   SING N N 8  
NAX C5B H52A   SING N N 9  
NAX C4B O4B    SING N N 10 
NAX C4B C3B    SING N N 11 
NAX C4B H4B    SING N N 12 
NAX O4B C1B    SING N N 13 
NAX C3B O3B    SING N N 14 
NAX C3B C2B    SING N N 15 
NAX C3B H3B    SING N N 16 
NAX O3B HO3A   SING N N 17 
NAX C2B O2B    SING N N 18 
NAX C2B C1B    SING N N 19 
NAX C2B H2B    SING N N 20 
NAX O2B HO2A   SING N N 21 
NAX C1B N9A    SING N N 22 
NAX C1B H1B    SING N N 23 
NAX N9A C8A    SING Y N 24 
NAX N9A C4A    SING Y N 25 
NAX C8A N7A    DOUB Y N 26 
NAX C8A H8A    SING N N 27 
NAX N7A C5A    SING Y N 28 
NAX C5A C6A    SING Y N 29 
NAX C5A C4A    DOUB Y N 30 
NAX C6A N6A    SING N N 31 
NAX C6A N1A    DOUB Y N 32 
NAX N6A H61A   SING N N 33 
NAX N6A H62A   SING N N 34 
NAX N1A C2A    SING Y N 35 
NAX C2A N3A    DOUB Y N 36 
NAX C2A H2A    SING N N 37 
NAX N3A C4A    SING Y N 38 
NAX O3  PN     SING N N 39 
NAX PN  O1N    DOUB N N 40 
NAX PN  O2N    SING N N 41 
NAX PN  O5D    SING N N 42 
NAX O2N HNO2   SING N N 43 
NAX O5D C5D    SING N N 44 
NAX C5D C4D    SING N N 45 
NAX C5D "H5'1" SING N N 46 
NAX C5D "H5'2" SING N N 47 
NAX C4D O4D    SING N N 48 
NAX C4D C3D    SING N N 49 
NAX C4D H4D    SING N N 50 
NAX O4D C1D    SING N N 51 
NAX C3D O3D    SING N N 52 
NAX C3D C2D    SING N N 53 
NAX C3D H3D    SING N N 54 
NAX O3D HO3N   SING N N 55 
NAX C2D O2D    SING N N 56 
NAX C2D C1D    SING N N 57 
NAX C2D H2D    SING N N 58 
NAX O2D HO2N   SING N N 59 
NAX C1D N1N    SING N N 60 
NAX C1D H1D    SING N N 61 
NAX N1N C2N    SING N N 62 
NAX N1N C6N    SING N N 63 
NAX C2N C3N    DOUB N N 64 
NAX C2N H2N    SING N N 65 
NAX C3N C7N    SING N N 66 
NAX C3N C4N    SING N N 67 
NAX C7N O7N    DOUB N N 68 
NAX C7N N7N    SING N N 69 
NAX N7N H71N   SING N N 70 
NAX N7N H72N   SING N N 71 
NAX C4N C5N    SING N N 72 
NAX C4N H41N   SING N N 73 
NAX C4N H42N   SING N N 74 
NAX C5N C6N    SING N N 75 
NAX C5N H51N   SING N N 76 
NAX C5N H52N   SING N N 77 
NAX C6N O6N    SING N N 78 
NAX C6N H6N    SING N N 79 
NAX O6N HO6N   SING N N 80 
# 
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 
NAX InChI            InChI                1.02b 
;InChI=1/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1/f/h35,37H,22-23H2
;
NAX InChIKey         InChI                1.02b IDBZKGQRLBFUFQ-GSULIGITDY 
NAX SMILES_CANONICAL CACTVS               3.341 NC(=O)C1=CN([C@@H](O)CC1)[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 
NAX SMILES           CACTVS               3.341 NC(=O)C1=CN([CH](O)CC1)[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 
NAX 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)N5C=C(CC[C@@H]5O)C(=O)N)O)O)O)O)N 
NAX 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)N5C=C(CCC5O)C(=O)N)O)O)O)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           NAX 
_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-[(2S)-5-aminocarbonyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate" 
# 
