data_NPW
# 
_chem_comp.id                                    NPW 
_chem_comp.name                                  "BETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 N7 O18 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-16 
_chem_comp.pdbx_modified_date                    2011-06-17 
_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                        763.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NPW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3RPZ 
_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 
NPW P    P    P 0 1 N N N 20.980 -24.841 -21.088 8.398   0.515  1.457  P    NPW 1  
NPW O1   O1   O 0 1 N N N 21.357 -24.435 -19.681 8.777   2.069  1.272  O1   NPW 2  
NPW O2   O2   O 0 1 N N N 20.659 -23.748 -22.055 8.654   -0.209 0.192  O2   NPW 3  
NPW O3   O3   O 0 1 N N N 21.931 -25.873 -21.720 9.297   -0.120 2.632  O3   NPW 4  
NPW PA   PA   P 0 1 N N N 14.433 -23.490 -16.620 0.306   2.953  -0.610 PA   NPW 5  
NPW PB   PB   P 0 1 N N N 12.732 -21.451 -17.809 -2.620  2.719  -1.021 PB   NPW 6  
NPW C1A  C1A  C 0 1 N N R 17.370 -26.271 -20.649 4.868   -0.445 0.641  C1A  NPW 7  
NPW C1B  C1B  C 0 1 N N R 9.175  -18.808 -16.214 -6.660  -1.526 -0.882 C1B  NPW 8  
NPW N1C  N1C  N 0 1 N N N 9.325  -17.785 -17.221 -7.275  -1.933 0.385  N1C  NPW 9  
NPW N1D  N1D  N 0 1 Y N N 17.556 -27.812 -25.515 8.130   -4.174 -0.918 N1D  NPW 10 
NPW C2A  C2A  C 0 1 N N R 18.448 -25.216 -20.406 5.784   0.764  0.957  C2A  NPW 11 
NPW O2A  O2A  O 0 1 N N N 19.647 -25.743 -20.936 6.840   0.385  1.843  O2A  NPW 12 
NPW C2B  C2B  C 0 1 N N R 8.626  -20.143 -16.730 -7.711  -0.877 -1.809 C2B  NPW 13 
NPW O2B  O2B  O 0 1 N N N 7.245  -20.097 -16.986 -8.191  -1.826 -2.763 O2B  NPW 14 
NPW C2C  C2C  C 0 1 N N N 8.855  -16.571 -17.112 -7.838  -1.001 1.212  C2C  NPW 15 
NPW C2D  C2D  C 0 1 Y N N 18.394 -28.052 -24.496 7.917   -3.722 0.305  C2D  NPW 16 
NPW C3A  C3A  C 0 1 N N R 18.451 -25.093 -18.892 4.804   1.741  1.651  C3A  NPW 17 
NPW O3A  O3A  O 0 1 N N N 19.195 -26.149 -18.248 4.922   1.642  3.072  O3A  NPW 18 
NPW C3B  C3B  C 0 1 N N S 9.006  -21.022 -15.521 -6.938  0.258  -2.516 C3B  NPW 19 
NPW O3B  O3B  O 0 1 N N N 7.988  -20.849 -14.526 -6.917  0.045  -3.929 O3B  NPW 20 
NPW C3C  C3C  C 0 1 N N N 8.981  -15.482 -17.814 -8.641  -1.353 2.226  C3C  NPW 21 
NPW N3D  N3D  N 0 1 Y N N 18.308 -27.622 -23.226 7.053   -2.763 0.562  N3D  NPW 22 
NPW C4B  C4B  C 0 1 N N R 10.326 -20.390 -15.056 -5.511  0.161  -1.932 C4B  NPW 23 
NPW O4B  O4B  O 0 1 N N N 10.461 -19.086 -15.692 -5.679  -0.491 -0.654 O4B  NPW 24 
NPW C4C  C4C  C 0 1 N N N 9.913  -15.585 -19.016 -8.970  -2.786 2.537  C4C  NPW 25 
NPW C4D  C4D  C 0 1 Y N N 17.198 -26.896 -23.042 6.350   -2.204 -0.417 C4D  NPW 26 
NPW O4D  O4D  O 0 1 N N N 16.404 -26.020 -19.624 3.610   0.169  0.287  O4D  NPW 27 
NPW C4E  C4E  C 0 1 N N R 16.977 -25.268 -18.581 3.411   1.269  1.191  C4E  NPW 28 
NPW C5A  C5A  C 0 1 Y N N 16.260 -26.551 -24.053 6.541   -2.650 -1.736 C5A  NPW 29 
NPW C5B  C5B  C 0 1 N N N 11.557 -21.224 -15.423 -4.916  1.558  -1.746 C5B  NPW 30 
NPW O5B  O5B  O 0 1 N N N 11.495 -21.633 -16.791 -3.557  1.443  -1.316 O5B  NPW 31 
NPW C5C  C5C  C 0 1 N N N 10.877 -16.739 -18.808 -8.700  -3.666 1.314  C5C  NPW 32 
NPW C5E  C5E  C 0 1 N N N 16.227 -23.936 -18.523 2.687   2.409  0.472  C5E  NPW 33 
NPW O5E  O5E  O 0 1 N N N 14.942 -24.173 -17.960 1.356   2.000  0.152  O5E  NPW 34 
NPW C6C  C6C  C 0 1 N N S 10.125 -18.053 -18.456 -7.300  -3.348 0.780  C6C  NPW 35 
NPW O6C  O6C  O 0 1 N N N 9.264  -18.505 -19.497 -6.329  -3.573 1.804  O6C  NPW 36 
NPW C6D  C6D  C 0 1 Y N N 16.449 -27.047 -25.385 7.474   -3.676 -1.960 C6D  NPW 37 
NPW N6D  N6D  N 0 1 N N N 15.659 -26.830 -26.424 7.705   -4.156 -3.238 N6D  NPW 38 
NPW N7A  N7A  N 0 1 Y N N 15.244 -25.733 -23.599 5.714   -1.924 -2.526 N7A  NPW 39 
NPW C7C  C7C  C 0 1 N N N 8.249  -14.274 -17.566 -9.200  -0.336 3.035  C7C  NPW 40 
NPW N7C  N7C  N 0 1 N N N 8.429  -13.243 -18.378 -10.011 -0.661 4.062  N7C  NPW 41 
NPW O7C  O7C  O 0 1 N N N 7.492  -14.188 -16.565 -8.948  0.833  2.804  O7C  NPW 42 
NPW C8A  C8A  C 0 1 Y N N 15.566 -25.549 -22.261 5.044   -1.082 -1.795 C8A  NPW 43 
NPW N9A  N9A  N 0 1 Y N N 16.750 -26.281 -21.971 5.400   -1.215 -0.486 N9A  NPW 44 
NPW OA1  OA1  O 0 1 N N N 15.508 -23.326 -15.629 0.836   3.252  -2.101 OA1  NPW 45 
NPW OA2  OA2  O 0 1 N N N 13.294 -24.341 -16.355 0.169   4.228  0.129  OA2  NPW 46 
NPW OA3  OA3  O 0 1 N N N 14.023 -21.993 -17.041 -1.126  2.221  -0.687 OA3  NPW 47 
NPW OB1  OB1  O 0 1 N N N 12.369 -22.242 -18.985 -2.593  3.596  -2.213 OB1  NPW 48 
NPW OB2  OB2  O 0 1 N N N 13.047 -20.000 -17.995 -3.207  3.537  0.235  OB2  NPW 49 
NPW HO1  HO1  H 0 1 N N N 21.335 -23.488 -19.608 8.633   2.606  2.064  HO1  NPW 50 
NPW HO3  HO3  H 0 1 N N N 22.133 -25.614 -22.611 10.248  -0.077 2.466  HO3  NPW 51 
NPW H1A  H1A  H 0 1 N N N 17.829 -27.270 -20.614 4.752   -1.079 1.520  H1A  NPW 52 
NPW H1B  H1B  H 0 1 N N N 8.455  -18.414 -15.482 -6.200  -2.384 -1.372 H1B  NPW 53 
NPW H2A  H2A  H 0 1 N N N 18.302 -24.230 -20.870 6.184   1.199  0.041  H2A  NPW 54 
NPW H2B  H2B  H 0 1 N N N 9.017  -20.488 -17.699 -8.537  -0.471 -1.225 H2B  NPW 55 
NPW HO2B HO2B H 0 0 N N N 6.953  -20.944 -17.302 -8.854  -1.472 -3.372 HO2B NPW 56 
NPW H2C  H2C  H 0 1 N N N 8.221  -16.442 -16.247 -7.630  0.045  1.044  H2C  NPW 57 
NPW H2D  H2D  H 0 1 N N N 19.249 -28.671 -24.726 8.472   -4.156 1.123  H2D  NPW 58 
NPW H3A  H3A  H 0 1 N N N 18.913 -24.158 -18.544 4.988   2.763  1.323  H3A  NPW 59 
NPW HO3A HO3A H 0 0 N N N 19.167 -26.028 -17.306 4.330   2.232  3.558  HO3A NPW 60 
NPW H3B  H3B  H 0 1 N N N 9.100  -22.098 -15.729 -7.381  1.226  -2.282 H3B  NPW 61 
NPW HO3B HO3B H 0 0 N N N 8.194  -21.380 -13.766 -7.792  0.036  -4.339 HO3B NPW 62 
NPW H4B  H4B  H 0 1 N N N 10.285 -20.321 -13.959 -4.875  -0.438 -2.583 H4B  NPW 63 
NPW H4C  H4C  H 0 1 N N N 9.321  -15.761 -19.926 -8.355  -3.126 3.370  H4C  NPW 64 
NPW H4CA H4CA H 0 0 N N N 10.479 -14.648 -19.123 -10.022 -2.864 2.812  H4CA NPW 65 
NPW H4E  H4E  H 0 1 N N N 16.896 -25.757 -17.599 2.828   0.941  2.052  H4E  NPW 66 
NPW H5B  H5B  H 0 1 N N N 12.462 -20.618 -15.269 -4.953  2.098  -2.692 H5B  NPW 67 
NPW H5BA H5BA H 0 0 N N N 11.592 -22.117 -14.781 -5.490  2.101  -0.995 H5BA NPW 68 
NPW H5C  H5C  H 0 1 N N N 11.448 -16.895 -19.735 -8.752  -4.716 1.600  H5C  NPW 69 
NPW H5CA H5CA H 0 0 N N N 11.558 -16.488 -17.981 -9.439  -3.457 0.542  H5CA NPW 70 
NPW H5E  H5E  H 0 1 N N N 16.783 -23.220 -17.899 2.653   3.284  1.121  H5E  NPW 71 
NPW H5EA H5EA H 0 0 N N N 16.121 -23.522 -19.537 3.221   2.657  -0.445 H5EA NPW 72 
NPW H6C  H6C  H 0 1 N N N 10.866 -18.852 -18.307 -7.082  -3.978 -0.082 H6C  NPW 73 
NPW HO6C HO6C H 0 0 N N N 9.775  -18.674 -20.280 -6.306  -4.483 2.131  HO6C NPW 74 
NPW HN6D HN6D H 0 0 N N N 16.024 -27.303 -27.226 8.352   -4.864 -3.380 HN6D NPW 75 
NPW HN6A HN6A H 0 0 N N N 14.742 -27.175 -26.223 7.220   -3.784 -3.991 HN6A NPW 76 
NPW HN7C HN7C H 0 0 N N N 7.959  -12.378 -18.200 -10.211 -1.592 4.246  HN7C NPW 77 
NPW HN7A HN7A H 0 0 N N N 9.035  -13.329 -19.169 -10.394 0.036  4.617  HN7A NPW 78 
NPW H8A  H8A  H 0 1 N N N 15.009 -24.949 -21.557 4.313   -0.380 -2.169 H8A  NPW 79 
NPW HOA1 HOA1 H 0 0 N N N 15.311 -23.846 -14.859 0.949   2.460  -2.644 HOA1 NPW 80 
NPW HOB2 HOB2 H 0 0 N N N 12.963 -19.773 -18.914 -3.254  3.023  1.052  HOB2 NPW 81 
# 
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 
NPW O2  P    DOUB N N 1  
NPW O3  P    SING N N 2  
NPW P   O2A  SING N N 3  
NPW P   O1   SING N N 4  
NPW O1  HO1  SING N N 5  
NPW O3  HO3  SING N N 6  
NPW O5E PA   SING N N 7  
NPW OA3 PA   SING N N 8  
NPW PA  OA2  DOUB N N 9  
NPW PA  OA1  SING N N 10 
NPW OB1 PB   DOUB N N 11 
NPW OB2 PB   SING N N 12 
NPW PB  OA3  SING N N 13 
NPW PB  O5B  SING N N 14 
NPW N9A C1A  SING N N 15 
NPW C1A C2A  SING N N 16 
NPW C1A O4D  SING N N 17 
NPW C1A H1A  SING N N 18 
NPW N1C C1B  SING N N 19 
NPW C2B C1B  SING N N 20 
NPW C1B O4B  SING N N 21 
NPW C1B H1B  SING N N 22 
NPW C6C N1C  SING N N 23 
NPW N1C C2C  SING N N 24 
NPW N1D C6D  DOUB Y N 25 
NPW N1D C2D  SING Y N 26 
NPW O2A C2A  SING N N 27 
NPW C2A C3A  SING N N 28 
NPW C2A H2A  SING N N 29 
NPW O2B C2B  SING N N 30 
NPW C2B C3B  SING N N 31 
NPW C2B H2B  SING N N 32 
NPW O2B HO2B SING N N 33 
NPW C3C C2C  DOUB N N 34 
NPW C2C H2C  SING N N 35 
NPW C2D N3D  DOUB Y N 36 
NPW C2D H2D  SING N N 37 
NPW C3A C4E  SING N N 38 
NPW C3A O3A  SING N N 39 
NPW C3A H3A  SING N N 40 
NPW O3A HO3A SING N N 41 
NPW C3B C4B  SING N N 42 
NPW C3B O3B  SING N N 43 
NPW C3B H3B  SING N N 44 
NPW O3B HO3B SING N N 45 
NPW C4C C3C  SING N N 46 
NPW C3C C7C  SING N N 47 
NPW N3D C4D  SING Y N 48 
NPW O4B C4B  SING N N 49 
NPW C5B C4B  SING N N 50 
NPW C4B H4B  SING N N 51 
NPW C4C C5C  SING N N 52 
NPW C4C H4C  SING N N 53 
NPW C4C H4CA SING N N 54 
NPW C5A C4D  DOUB Y N 55 
NPW C4D N9A  SING Y N 56 
NPW O4D C4E  SING N N 57 
NPW C4E C5E  SING N N 58 
NPW C4E H4E  SING N N 59 
NPW C6D C5A  SING Y N 60 
NPW C5A N7A  SING Y N 61 
NPW O5B C5B  SING N N 62 
NPW C5B H5B  SING N N 63 
NPW C5B H5BA SING N N 64 
NPW C5C C6C  SING N N 65 
NPW C5C H5C  SING N N 66 
NPW C5C H5CA SING N N 67 
NPW C5E O5E  SING N N 68 
NPW C5E H5E  SING N N 69 
NPW C5E H5EA SING N N 70 
NPW O6C C6C  SING N N 71 
NPW C6C H6C  SING N N 72 
NPW O6C HO6C SING N N 73 
NPW N6D C6D  SING N N 74 
NPW N6D HN6D SING N N 75 
NPW N6D HN6A SING N N 76 
NPW N7A C8A  DOUB Y N 77 
NPW N7C C7C  SING N N 78 
NPW C7C O7C  DOUB N N 79 
NPW N7C HN7C SING N N 80 
NPW N7C HN7A SING N N 81 
NPW C8A N9A  SING Y N 82 
NPW C8A H8A  SING N N 83 
NPW OA1 HOA1 SING N N 84 
NPW OB2 HOB2 SING N N 85 
# 
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 
NPW SMILES_CANONICAL CACTVS               3.370 "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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O" 
NPW SMILES           CACTVS               3.370 "NC(=O)C1=CN([CH](O)CC1)[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" 
NPW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "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)OP(=O)(O)O)N" 
NPW SMILES           "OpenEye OEToolkits" 1.7.2 "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)OP(=O)(O)O)N" 
NPW InChI            InChI                1.03  
;InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
;
NPW InChIKey         InChI                1.03  SZKXTJUOKARGIY-VPHRTNKSSA-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 
NPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 
"[[(2R,3S,4R,5R)-5-[(2S)-5-aminocarbonyl-2-oxidanyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NPW "Create component"     2011-05-16 RCSB 
NPW "Modify aromatic_flag" 2011-06-04 RCSB 
NPW "Modify descriptor"    2011-06-04 RCSB 
# 
