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 #