data_NJP # _chem_comp.id NJP _chem_comp.name "5-hydroxy-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 N7 O18 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 5-hydroxy-NADP _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-02-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 760.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NJP _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 3L77 _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 NJP O3 O3 O 0 1 N N N -37.498 -17.541 -16.499 1.159 -2.720 0.588 O3 NJP 1 NJP PA PA P 0 1 N N N -37.872 -18.884 -17.318 -0.116 -2.823 1.566 PA NJP 2 NJP PN PN P 0 1 N N N -36.670 -16.240 -16.985 2.638 -3.355 0.608 PN NJP 3 NJP N1A N1A N 0 1 Y N N -29.863 -25.699 -14.815 -8.360 1.410 -3.724 N1A NJP 4 NJP O1A O1A O 0 1 N N N -38.453 -19.804 -16.269 -0.826 -4.255 1.373 O1A NJP 5 NJP C1B C1B C 0 1 N N R -33.137 -22.365 -16.837 -4.736 0.343 -0.159 C1B NJP 6 NJP C1D C1D C 0 1 N N R -34.507 -13.777 -13.525 6.751 0.290 -1.323 C1D NJP 7 NJP N1N N1N N 1 1 Y N N -35.628 -12.829 -13.449 7.045 1.423 -0.442 N1N NJP 8 NJP O1N O1N O 0 1 N N N -36.189 -16.373 -18.412 3.161 -3.343 1.993 O1N NJP 9 NJP O1X O1X O 0 1 N N N -34.335 -26.011 -19.789 -8.199 1.782 0.527 O1X NJP 10 NJP C2A C2A C 0 1 Y N N -29.782 -25.061 -15.989 -7.668 2.248 -2.973 C2A NJP 11 NJP O2A O2A O 0 1 N N N -38.670 -18.580 -18.562 0.327 -2.677 2.970 O2A NJP 12 NJP C2B C2B C 0 1 N N R -34.321 -22.915 -17.631 -5.426 0.514 1.213 C2B NJP 13 NJP O2B O2B O 0 1 N N N -33.929 -23.944 -18.539 -5.833 1.871 1.403 O2B NJP 14 NJP P2B P2B P 0 1 N N N -34.256 -25.524 -18.359 -7.367 2.301 1.636 P2B NJP 15 NJP C2D C2D C 0 1 N N R -34.683 -15.207 -13.027 7.864 -0.783 -1.222 C2D NJP 16 NJP O2D O2D O 0 1 N N N -34.508 -15.296 -11.603 8.937 -0.492 -2.119 O2D NJP 17 NJP C2N C2N C 0 1 Y N N -36.899 -13.170 -13.980 7.565 2.516 -0.960 C2N NJP 18 NJP O2N O2N O 0 1 N N N -37.509 -15.042 -16.609 2.579 -4.872 0.070 O2N NJP 19 NJP O2X O2X O 0 1 N N N -35.547 -25.681 -17.576 -7.473 3.907 1.680 O2X NJP 20 NJP N3A N3A N 0 1 Y N N -30.747 -24.203 -16.358 -6.771 1.840 -2.101 N3A NJP 21 NJP C3B C3B C 0 1 N N R -34.755 -21.687 -18.404 -4.333 0.126 2.234 C3B NJP 22 NJP O3B O3B O 0 1 N N N -34.010 -21.628 -19.634 -4.030 1.232 3.087 O3B NJP 23 NJP C3D C3D C 0 1 N N S -33.598 -15.923 -13.832 7.116 -2.068 -1.654 C3D NJP 24 NJP O3D O3D O 0 1 N N N -32.311 -15.792 -13.209 7.362 -2.350 -3.033 O3D NJP 25 NJP C3N C3N C 0 1 Y N N -38.008 -12.382 -13.691 7.859 3.616 -0.152 C3N NJP 26 NJP O3X O3X O 0 1 N N N -33.046 -26.020 -17.608 -7.890 1.690 3.030 O3X NJP 27 NJP C4A C4A C 0 1 Y N N -31.809 -23.980 -15.536 -6.524 0.544 -1.939 C4A NJP 28 NJP C4B C4B C 0 1 N N R -34.348 -20.523 -17.508 -3.112 -0.233 1.358 C4B NJP 29 NJP O4B O4B O 0 1 N N N -33.459 -21.024 -16.509 -3.671 -0.603 0.079 O4B NJP 30 NJP C4D C4D C 0 1 N N R -33.535 -15.153 -15.151 5.628 -1.733 -1.430 C4D NJP 31 NJP O4D O4D O 0 1 N N N -34.264 -13.939 -14.924 5.568 -0.407 -0.877 O4D NJP 32 NJP C4N C4N C 0 1 Y N N -37.898 -11.317 -12.794 7.592 3.540 1.219 C4N NJP 33 NJP C5A C5A C 0 1 Y N N -31.910 -24.632 -14.317 -7.235 -0.389 -2.714 C5A NJP 34 NJP C5B C5B C 0 1 N N N -35.548 -19.944 -16.788 -2.349 -1.411 1.967 C5B NJP 35 NJP O5B O5B O 0 1 N N N -36.444 -19.458 -17.776 -1.162 -1.653 1.208 O5B NJP 36 NJP C5D C5D C 0 1 N N N -34.112 -15.914 -16.342 5.011 -2.734 -0.451 C5D NJP 37 NJP O5D O5D O 0 1 N N N -35.413 -16.387 -15.994 3.608 -2.487 -0.339 O5D NJP 38 NJP C5N C5N C 0 1 Y N N -36.674 -11.011 -12.210 7.042 2.366 1.717 C5N NJP 39 NJP C6A C6A C 0 1 Y N N -30.908 -25.522 -13.964 -8.182 0.096 -3.632 C6A NJP 40 NJP N6A N6A N 0 1 N N N -30.977 -26.190 -12.782 -8.911 -0.775 -4.422 N6A NJP 41 NJP C6N C6N C 0 1 Y N N -35.547 -11.799 -12.476 6.775 1.320 0.845 C6N NJP 42 NJP N7A N7A N 0 1 Y N N -33.058 -24.225 -13.724 -6.797 -1.620 -2.357 N7A NJP 43 NJP C7N C7N C 0 1 N N N -39.345 -12.637 -14.322 8.444 4.842 -0.737 C7N NJP 44 NJP N7N N7N N 0 1 N N N -39.430 -13.419 -15.397 8.724 5.898 0.053 N7N NJP 45 NJP O7N O7N O 0 1 N N N -40.328 -12.066 -13.874 8.673 4.897 -1.929 O7N NJP 46 NJP C8A C8A C 0 1 Y N N -33.655 -23.337 -14.555 -5.886 -1.505 -1.435 C8A NJP 47 NJP O8N O8N O 0 1 N N N -36.614 -9.966 -11.338 6.765 2.245 3.042 O8N NJP 48 NJP N9A N9A N 0 1 Y N N -32.885 -23.205 -15.654 -5.682 -0.190 -1.143 N9A NJP 49 NJP HO1A HO1A H 0 0 N N N -39.313 -20.098 -16.546 -1.142 -4.420 0.474 HO1A NJP 50 NJP H1B H1B H 0 1 N N N -32.202 -22.383 -17.417 -4.329 1.294 -0.502 H1B NJP 51 NJP H1D H1D H 0 1 N N N -33.739 -13.336 -12.873 6.634 0.627 -2.354 H1D NJP 52 NJP H2A H2A H 0 1 N N N -28.939 -25.237 -16.641 -7.845 3.308 -3.080 H2A NJP 53 NJP H2B H2B H 0 1 N N N -35.094 -23.371 -16.995 -6.282 -0.156 1.296 H2B NJP 54 NJP H2D H2D H 0 1 N N N -35.684 -15.638 -13.172 8.228 -0.871 -0.198 H2D NJP 55 NJP HO2D HO2D H 0 0 N N N -34.624 -16.197 -11.325 9.658 -1.135 -2.092 HO2D NJP 56 NJP H2N H2N H 0 1 N N N -37.005 -14.042 -14.609 7.767 2.562 -2.019 H2N NJP 57 NJP HO2N HO2N H 0 0 N N N -37.633 -14.490 -17.372 2.245 -4.956 -0.833 HO2N NJP 58 NJP HO2X HO2X H 0 0 N N N -36.210 -26.071 -18.133 -8.371 4.238 1.818 HO2X NJP 59 NJP H3B H3B H 0 1 N N N -35.828 -21.681 -18.648 -4.648 -0.736 2.822 H3B NJP 60 NJP HO3B HO3B H 0 0 N N N -34.274 -20.861 -20.128 -3.349 1.044 3.747 HO3B NJP 61 NJP H3D H3D H 0 1 N N N -33.828 -16.994 -13.930 7.417 -2.912 -1.034 H3D NJP 62 NJP HO3D HO3D H 0 0 N N N -31.659 -16.245 -13.730 8.293 -2.511 -3.242 HO3D NJP 63 NJP HO3X HO3X H 0 0 N N N -32.523 -26.571 -18.178 -7.390 1.987 3.802 HO3X NJP 64 NJP H4B H4B H 0 1 N N N -33.884 -19.745 -18.132 -2.454 0.630 1.252 H4B NJP 65 NJP H4D H4D H 0 1 N N N -32.484 -14.977 -15.424 5.095 -1.763 -2.380 H4D NJP 66 NJP H4N H4N H 0 1 N N N -38.770 -10.727 -12.552 7.807 4.373 1.873 H4N NJP 67 NJP H5B H5B H 0 1 N N N -36.037 -20.721 -16.182 -2.080 -1.177 2.997 H5B NJP 68 NJP H5BA H5BA H 0 0 N N N -35.233 -19.124 -16.126 -2.979 -2.301 1.949 H5BA NJP 69 NJP H5D H5D H 0 1 N N N -34.180 -15.245 -17.213 5.174 -3.747 -0.818 H5D NJP 70 NJP H5DA H5DA H 0 0 N N N -33.461 -16.765 -16.590 5.479 -2.622 0.527 H5DA NJP 71 NJP HN6A HN6A H 0 0 N N N -30.175 -26.779 -12.684 -9.562 -0.428 -5.052 HN6A NJP 72 NJP HN6B HN6B H 0 0 N N N -31.001 -25.533 -12.029 -8.772 -1.732 -4.346 HN6B NJP 73 NJP H6N H6N H 0 1 N N N -34.623 -11.624 -11.945 6.344 0.406 1.226 H6N NJP 74 NJP HN7N HN7N H 0 0 N N N -40.310 -13.548 -15.853 8.541 5.854 1.005 HN7N NJP 75 NJP HN7A HN7A H 0 0 N N N -38.613 -13.877 -15.748 9.108 6.702 -0.331 HN7A NJP 76 NJP H8A H8A H 0 1 N N N -34.587 -22.824 -14.369 -5.368 -2.331 -0.970 H8A NJP 77 NJP HO8N HO8N H 0 0 N N N -35.725 -9.871 -11.018 5.873 2.530 3.285 HO8N NJP 78 # # 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 NJP PA O3 SING N N 1 NJP PA O1A SING N N 2 NJP PN O3 SING N N 3 NJP PN O2N SING N N 4 NJP PN O5D SING N N 5 NJP N1A C6A SING Y N 6 NJP O1A HO1A SING N N 7 NJP C1B O4B SING N N 8 NJP C1B N9A SING N N 9 NJP C1B H1B SING N N 10 NJP C1D N1N SING N N 11 NJP C1D C2D SING N N 12 NJP C1D H1D SING N N 13 NJP N1N C6N SING Y N 14 NJP O1N PN DOUB N N 15 NJP O1X P2B DOUB N N 16 NJP C2A N1A DOUB Y N 17 NJP C2A H2A SING N N 18 NJP O2A PA DOUB N N 19 NJP C2B C1B SING N N 20 NJP C2B H2B SING N N 21 NJP O2B C2B SING N N 22 NJP O2B P2B SING N N 23 NJP P2B O3X SING N N 24 NJP P2B O2X SING N N 25 NJP C2D O2D SING N N 26 NJP C2D H2D SING N N 27 NJP O2D HO2D SING N N 28 NJP C2N N1N DOUB Y N 29 NJP C2N C3N SING Y N 30 NJP C2N H2N SING N N 31 NJP O2N HO2N SING N N 32 NJP O2X HO2X SING N N 33 NJP N3A C2A SING Y N 34 NJP N3A C4A DOUB Y N 35 NJP C3B C2B SING N N 36 NJP C3B C4B SING N N 37 NJP C3B H3B SING N N 38 NJP O3B C3B SING N N 39 NJP O3B HO3B SING N N 40 NJP C3D C2D SING N N 41 NJP C3D O3D SING N N 42 NJP C3D H3D SING N N 43 NJP O3D HO3D SING N N 44 NJP C3N C4N DOUB Y N 45 NJP O3X HO3X SING N N 46 NJP C4A C5A SING Y N 47 NJP C4B C5B SING N N 48 NJP C4B O4B SING N N 49 NJP C4B H4B SING N N 50 NJP C4D C3D SING N N 51 NJP C4D O4D SING N N 52 NJP C4D H4D SING N N 53 NJP O4D C1D SING N N 54 NJP C4N C5N SING Y N 55 NJP C4N H4N SING N N 56 NJP C5A C6A DOUB Y N 57 NJP C5A N7A SING Y N 58 NJP C5B H5B SING N N 59 NJP C5B H5BA SING N N 60 NJP O5B PA SING N N 61 NJP O5B C5B SING N N 62 NJP C5D C4D SING N N 63 NJP C5D O5D SING N N 64 NJP C5D H5D SING N N 65 NJP C5D H5DA SING N N 66 NJP C5N O8N SING N N 67 NJP C6A N6A SING N N 68 NJP N6A HN6A SING N N 69 NJP N6A HN6B SING N N 70 NJP C6N C5N DOUB Y N 71 NJP C6N H6N SING N N 72 NJP C7N C3N SING N N 73 NJP C7N O7N DOUB N N 74 NJP N7N C7N SING N N 75 NJP N7N HN7N SING N N 76 NJP N7N HN7A SING N N 77 NJP C8A N7A DOUB Y N 78 NJP C8A H8A SING N N 79 NJP O8N HO8N SING N N 80 NJP N9A C4A SING Y N 81 NJP N9A C8A SING Y N 82 # # 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 NJP SMILES_CANONICAL CACTVS 3.352 "NC(=O)c1cc(O)c[n+](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" NJP SMILES CACTVS 3.352 "NC(=O)c1cc(O)c[n+](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" NJP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(c[n+](cc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N" NJP SMILES "OpenEye OEToolkits" 1.7.0 "c1c(c[n+](cc1O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N" NJP InChI InChI 1.03 "InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-8(18(23)33)1-9(29)3-27/h1-3,6-7,10-11,13-16,20-21,30-32H,4-5H2,(H8-,22,23,24,25,29,33,34,35,36,37,38,39,40)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" NJP InChIKey InChI 1.03 PDVSLSLEJOIQNF-NNYOXOHSSA-O # _pdbx_chem_comp_identifier.comp_id NJP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-5-hydroxy-pyridin-1-ium-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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NJP "Create component" 2010-02-12 RCSB NJP "Modify descriptor" 2011-06-04 RCSB NJP "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NJP _pdbx_chem_comp_synonyms.name 5-hydroxy-NADP _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##