data_NZQ
# 
_chem_comp.id                                    NZQ 
_chem_comp.name                                  5,6-DIHYDROXY-NADP 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 N7 O19 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-03 
_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                        779.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NZQ 
_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        1OJ7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NZQ O1X    AOP1   O 0 1 N N N 98.530  -4.385  24.314 2.424  1.953  -7.956  O1X    NZQ 1  
NZQ P2B    AP2*   P 0 1 N N N 99.401  -3.996  25.462 1.818  0.708  -8.476  P2B    NZQ 2  
NZQ O2X    AOP2   O 0 1 N N N 99.636  -2.471  25.510 2.509  0.319  -9.877  O2X    NZQ 3  
NZQ O3X    AOP3   O 0 1 N N N 100.727 -4.765  25.386 0.239  0.933  -8.701  O3X    NZQ 4  
NZQ O2B    AO2*   O 0 1 N N N 98.612  -4.407  26.804 2.044  -0.483 -7.417  O2B    NZQ 5  
NZQ C2B    AC2*   C 0 1 N N R 98.284  -5.749  27.065 1.411  -0.080 -6.201  C2B    NZQ 6  
NZQ C3B    AC3*   C 0 1 N N R 96.804  -6.054  26.895 2.395  -0.183 -5.006  C3B    NZQ 7  
NZQ O3B    AO3*   O 0 1 N N N 96.023  -4.877  26.941 3.475  -1.063 -5.321  O3B    NZQ 8  
NZQ C1B    AC1*   C 0 1 N N R 98.535  -6.066  28.530 0.302  -1.084 -5.796  C1B    NZQ 9  
NZQ N9A    AN9    N 0 1 Y N N 99.911  -6.518  28.774 -0.965 -0.749 -6.450  N9A    NZQ 10 
NZQ C8A    AC8    C 0 1 Y N N 100.474 -7.704  28.383 -1.894 0.140  -5.999  C8A    NZQ 11 
NZQ N7A    AN7    N 0 1 Y N N 101.679 -7.812  28.980 -2.898 0.192  -6.826  N7A    NZQ 12 
NZQ C5A    AC5    C 0 1 Y N N 101.831 -6.793  29.855 -2.677 -0.658 -7.857  C5A    NZQ 13 
NZQ C4A    AC4    C 0 1 Y N N 100.752 -5.934  29.684 -1.431 -1.268 -7.631  C4A    NZQ 14 
NZQ N3A    AN3    N 0 1 Y N N 100.652 -4.788  30.414 -0.981 -2.161 -8.506  N3A    NZQ 15 
NZQ C2A    AC2    C 0 1 Y N N 101.666 -4.445  31.297 -1.684 -2.464 -9.577  C2A    NZQ 16 
NZQ N1A    AN1    N 0 1 Y N N 102.795 -5.237  31.410 -2.857 -1.914 -9.834  N1A    NZQ 17 
NZQ C6A    AC6    C 0 1 Y N N 102.841 -6.460  30.762 -3.390 -1.014 -9.014  C6A    NZQ 18 
NZQ N6A    AN6    N 0 1 N N N 103.693 -7.388  31.193 -4.619 -0.443 -9.292  N6A    NZQ 19 
NZQ O4B    AO4*   O 0 1 N N N 97.598  -7.052  28.902 0.198  -0.912 -4.366  O4B    NZQ 20 
NZQ C4B    AC4*   C 0 1 N N R 96.436  -6.938  28.088 1.536  -0.759 -3.863  C4B    NZQ 21 
NZQ C5B    AC5*   C 0 1 N N N 95.924  -8.315  27.695 1.538  0.203  -2.674  C5B    NZQ 22 
NZQ O5B    AO5*   O 0 1 N N N 96.820  -8.926  26.794 0.733  -0.336 -1.623  O5B    NZQ 23 
NZQ PA     AP     P 0 1 N N S 96.372  -10.269 26.044 0.780  0.722  -0.411  PA     NZQ 24 
NZQ O1A    AO1    O 0 1 N N N 97.526  -10.700 25.217 0.241  2.022  -0.871  O1A    NZQ 25 
NZQ O2A    AO2    O 0 1 N N N 95.061  -10.070 25.278 2.302  0.914  0.074   O2A    NZQ 26 
NZQ O3     O3     O 0 1 N N N 96.104  -11.244 27.300 -0.109 0.175  0.813   O3     NZQ 27 
NZQ PN     NP     P 0 1 N N S 96.162  -12.841 27.398 -0.018 1.277  1.983   PN     NZQ 28 
NZQ O1N    NO1    O 0 1 N N N 97.561  -13.316 27.533 1.393  1.445  2.393   O1N    NZQ 29 
NZQ O2N    NO2    O 0 1 N N N 95.213  -13.254 28.476 -0.590 2.682  1.443   O2N    NZQ 30 
NZQ O5D    NO5*   O 0 1 N N N 95.596  -13.381 25.993 -0.890 0.792  3.246   O5D    NZQ 31 
NZQ C5D    NC5*   C 0 1 N N N 94.199  -13.449 25.770 -0.770 1.806  4.245   C5D    NZQ 32 
NZQ C4D    NC4*   C 0 1 N N R 93.913  -14.080 24.411 -1.580 1.405  5.480   C4D    NZQ 33 
NZQ O4D    NO4*   O 0 1 N N N 94.334  -15.440 24.380 -1.071 0.173  6.036   O4D    NZQ 34 
NZQ C1D    NC1*   C 0 1 N N R 93.289  -16.250 23.867 -1.538 0.152  7.403   C1D    NZQ 35 
NZQ C2D    NC2*   C 0 1 N N R 92.015  -15.520 24.302 -1.377 1.605  7.901   C2D    NZQ 36 
NZQ O2D    NO2*   O 0 1 N N N 90.864  -15.897 23.563 -2.461 1.971  8.757   O2D    NZQ 37 
NZQ C3D    NC3*   C 0 1 N N S 92.419  -14.078 24.091 -1.403 2.449  6.604   C3D    NZQ 38 
NZQ O3D    NO3*   O 0 1 N N N 92.230  -13.662 22.749 -2.504 3.359  6.620   O3D    NZQ 39 
NZQ N1N    NN1    N 0 1 N N N 93.428  -17.663 24.285 -0.718 -0.756 8.208   N1N    NZQ 40 
NZQ C2N    NC2    C 0 1 N N N 94.451  -18.390 23.713 0.633  -0.577 8.293   C2N    NZQ 41 
NZQ C3N    NC3    C 0 1 N N N 94.516  -19.735 23.850 1.370  -1.204 9.222   C3N    NZQ 42 
NZQ C7N    NC7    C 0 1 N N N 95.580  -20.530 23.134 2.763  -0.962 9.261   C7N    NZQ 43 
NZQ N7N    NN7    N 0 1 N N N 96.434  -19.940 22.293 3.528  -1.578 10.184  N7N    NZQ 44 
NZQ O7N    NO7    O 0 1 N N N 95.685  -21.903 23.401 3.272  -0.198 8.460   O7N    NZQ 45 
NZQ C4N    NC4    C 0 1 N N N 93.482  -20.451 24.645 0.773  -2.157 10.219  C4N    NZQ 46 
NZQ C5N    NC5    C 0 1 N N S 92.964  -19.536 25.692 -0.733 -1.909 10.345  C5N    NZQ 47 
NZQ O5N    NO5    O 0 1 N N N 91.906  -20.122 26.415 -1.333 -2.965 11.098  O5N    NZQ 48 
NZQ C6N    NC6    C 0 1 N N S 92.478  -18.276 25.087 -1.339 -1.872 8.935   C6N    NZQ 49 
NZQ O6N    NO6    O 0 1 N N N 91.234  -18.523 24.450 -1.067 -3.101 8.259   O6N    NZQ 50 
NZQ HAK    HAK    H 0 1 N N N 100.190 -2.223  26.240 2.350  1.057  -10.482 HAK    NZQ 51 
NZQ HAJ    HAJ    H 0 1 N N N 101.281 -4.517  26.116 -0.115 0.100  -9.040  HAJ    NZQ 52 
NZQ "HA'"  "HA'"  H 0 1 N N N 98.891  -6.424  26.418 1.009  0.928  -6.290  "HA'"  NZQ 53 
NZQ HAA    HAA    H 0 1 N N N 96.628  -6.600  25.939 2.773  0.803  -4.737  HAA    NZQ 54 
NZQ HAC    HAC    H 0 1 N N N 95.098  -5.068  26.835 4.052  -1.087 -4.545  HAC    NZQ 55 
NZQ HAB    HAB    H 0 1 N N N 98.347  -5.147  29.133 0.600  -2.104 -6.039  HAB    NZQ 56 
NZQ HAE    HAE    H 0 1 N N N 100.021 -8.442  27.699 -1.810 0.716  -5.089  HAE    NZQ 57 
NZQ HAF    HAF    H 0 1 N N N 101.571 -3.535  31.913 -1.288 -3.191 -10.270 HAF    NZQ 58 
NZQ "HA'1" "1HA'" H 0 0 N N N 104.430 -7.145  31.855 -5.102 -0.697 -10.094 "HA'1" NZQ 59 
NZQ "HA'2" "2HA'" H 0 0 N N N 103.727 -8.289  30.716 -4.998 0.212  -8.686  "HA'2" NZQ 60 
NZQ HAD    HAD    H 0 1 N N N 95.642  -6.422  28.677 1.930  -1.728 -3.556  HAD    NZQ 61 
NZQ HAA1   1HAA   H 0 0 N N N 94.886  -8.274  27.288 1.131  1.165  -2.985  HAA1   NZQ 62 
NZQ HAA2   2HAA   H 0 0 N N N 95.726  -8.956  28.585 2.559  0.338  -2.317  HAA2   NZQ 63 
NZQ HAL    HAL    H 0 1 N N N 94.795  -10.866 24.833 2.614  0.046  0.365   HAL    NZQ 64 
NZQ HNK    HNK    H 0 1 N N N 95.247  -14.201 28.534 -1.510 2.529  1.187   HNK    NZQ 65 
NZQ "HN'1" "1HN'" H 0 0 N N N 93.711  -12.452 25.878 -1.149 2.750  3.853   "HN'1" NZQ 66 
NZQ "HN'2" "2HN'" H 0 0 N N N 93.671  -13.980 26.596 0.278  1.922  4.521   "HN'2" NZQ 67 
NZQ "HN'"  "HN'"  H 0 1 N N N 94.457  -13.511 23.622 -2.634 1.299  5.223   "HN'"  NZQ 68 
NZQ HNB    HNB    H 0 1 N N N 93.342  -16.215 22.754 -2.586 -0.148 7.441   HNB    NZQ 69 
NZQ HNC    HNC    H 0 1 N N N 91.835  -15.701 25.388 -0.425 1.727  8.417   HNC    NZQ 70 
NZQ HND    HND    H 0 1 N N N 90.610  -16.803 23.695 -2.336 2.902  8.984   HND    NZQ 71 
NZQ HNA    HNA    H 0 1 N N N 91.868  -13.408 24.792 -0.464 2.989  6.480   HNA    NZQ 72 
NZQ HNE    HNE    H 0 1 N N N 91.301  -13.661 22.550 -2.340 3.985  7.339   HNE    NZQ 73 
NZQ HNF    HNF    H 0 1 N N N 95.230  -17.866 23.134 1.120  0.085  7.594   HNF    NZQ 74 
NZQ HNB1   1HNB   H 0 0 N N N 97.153  -20.477 21.809 4.484  -1.413 10.211  HNB1   NZQ 75 
NZQ HNB2   2HNB   H 0 0 N N N 96.358  -18.942 22.099 3.123  -2.184 10.824  HNB2   NZQ 76 
NZQ HNA1   1HNA   H 0 0 N N N 93.859  -21.411 25.068 0.945  -3.183 9.895   HNA1   NZQ 77 
NZQ HNA2   2HNA   H 0 0 N N N 92.670  -20.871 24.007 1.247  -2.002 11.188  HNA2   NZQ 78 
NZQ HNG    HNG    H 0 1 N N N 93.792  -19.297 26.400 -0.911 -0.957 10.845  HNG    NZQ 79 
NZQ HNH    HNH    H 0 1 N N N 92.218  -20.931 26.803 -0.924 -2.952 11.974  HNH    NZQ 80 
NZQ HC6    HC6    H 0 1 N N N 92.300  -17.520 25.887 -2.416 -1.717 9.000   HC6    NZQ 81 
NZQ HO6    HO6    H 0 1 N N N 90.582  -18.943 24.999 -1.492 -3.802 8.771   HO6    NZQ 82 
# 
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 
NZQ O1X P2B    DOUB N N 1  
NZQ P2B O2X    SING N N 2  
NZQ P2B O3X    SING N N 3  
NZQ P2B O2B    SING N N 4  
NZQ O2X HAK    SING N N 5  
NZQ O3X HAJ    SING N N 6  
NZQ O2B C2B    SING N N 7  
NZQ C2B C3B    SING N N 8  
NZQ C2B C1B    SING N N 9  
NZQ C2B "HA'"  SING N N 10 
NZQ C3B O3B    SING N N 11 
NZQ C3B C4B    SING N N 12 
NZQ C3B HAA    SING N N 13 
NZQ O3B HAC    SING N N 14 
NZQ C1B N9A    SING N N 15 
NZQ C1B O4B    SING N N 16 
NZQ C1B HAB    SING N N 17 
NZQ N9A C8A    SING Y N 18 
NZQ N9A C4A    SING Y N 19 
NZQ C8A N7A    DOUB Y N 20 
NZQ C8A HAE    SING N N 21 
NZQ N7A C5A    SING Y N 22 
NZQ C5A C4A    DOUB Y N 23 
NZQ C5A C6A    SING Y N 24 
NZQ C4A N3A    SING Y N 25 
NZQ N3A C2A    DOUB Y N 26 
NZQ C2A N1A    SING Y N 27 
NZQ C2A HAF    SING N N 28 
NZQ N1A C6A    DOUB Y N 29 
NZQ C6A N6A    SING N N 30 
NZQ N6A "HA'1" SING N N 31 
NZQ N6A "HA'2" SING N N 32 
NZQ O4B C4B    SING N N 33 
NZQ C4B C5B    SING N N 34 
NZQ C4B HAD    SING N N 35 
NZQ C5B O5B    SING N N 36 
NZQ C5B HAA1   SING N N 37 
NZQ C5B HAA2   SING N N 38 
NZQ O5B PA     SING N N 39 
NZQ PA  O1A    DOUB N N 40 
NZQ PA  O2A    SING N N 41 
NZQ PA  O3     SING N N 42 
NZQ O2A HAL    SING N N 43 
NZQ O3  PN     SING N N 44 
NZQ PN  O1N    DOUB N N 45 
NZQ PN  O2N    SING N N 46 
NZQ PN  O5D    SING N N 47 
NZQ O2N HNK    SING N N 48 
NZQ O5D C5D    SING N N 49 
NZQ C5D C4D    SING N N 50 
NZQ C5D "HN'1" SING N N 51 
NZQ C5D "HN'2" SING N N 52 
NZQ C4D O4D    SING N N 53 
NZQ C4D C3D    SING N N 54 
NZQ C4D "HN'"  SING N N 55 
NZQ O4D C1D    SING N N 56 
NZQ C1D C2D    SING N N 57 
NZQ C1D N1N    SING N N 58 
NZQ C1D HNB    SING N N 59 
NZQ C2D O2D    SING N N 60 
NZQ C2D C3D    SING N N 61 
NZQ C2D HNC    SING N N 62 
NZQ O2D HND    SING N N 63 
NZQ C3D O3D    SING N N 64 
NZQ C3D HNA    SING N N 65 
NZQ O3D HNE    SING N N 66 
NZQ N1N C2N    SING N N 67 
NZQ N1N C6N    SING N N 68 
NZQ C2N C3N    DOUB N N 69 
NZQ C2N HNF    SING N N 70 
NZQ C3N C7N    SING N N 71 
NZQ C3N C4N    SING N N 72 
NZQ C7N N7N    SING N N 73 
NZQ C7N O7N    DOUB N N 74 
NZQ N7N HNB1   SING N N 75 
NZQ N7N HNB2   SING N N 76 
NZQ C4N C5N    SING N N 77 
NZQ C4N HNA1   SING N N 78 
NZQ C4N HNA2   SING N N 79 
NZQ C5N O5N    SING N N 80 
NZQ C5N C6N    SING N N 81 
NZQ C5N HNG    SING N N 82 
NZQ O5N HNH    SING N N 83 
NZQ C6N O6N    SING N N 84 
NZQ C6N HC6    SING N N 85 
NZQ O6N HO6    SING N N 86 
# 
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 
NZQ InChI            InChI                1.02b 
;InChI=1/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14+,15+,19-,20+,21+/m0/s1/f/h35-36,38,40H,22-23H2
;
NZQ InChIKey         InChI                1.02b LRAVAOPKUBJONV-FQCDKDIBDS 
NZQ SMILES_CANONICAL CACTVS               3.341 NC(=O)C1=CN([C@@H](O)[C@@H](O)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 
NZQ SMILES           CACTVS               3.341 NC(=O)C1=CN([CH](O)[CH](O)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 
NZQ 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(C[C@@H]([C@@H]5O)O)C(=O)N)O)O)O)OP(=O)(O)O)N 
NZQ 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(CC(C5O)O)C(=O)N)O)O)O)OP(=O)(O)O)N 
# 
_pdbx_chem_comp_identifier.comp_id           NZQ 
_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,3S)-5-aminocarbonyl-2,3-dihydroxy-3,4-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate" 
# 
