data_2NF # _chem_comp.id 2NF _chem_comp.name ;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1yl)- 3-fluoro-,4- hydroxyoxolan-2-yl]methyl phosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 F N7 O13 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "nicotinamide 2'-deoxy-2'-fluororibofuranosyl adenine dinucleotide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-27 _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 665.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NF _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 3GHH _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 2NF O7N O7N O 0 1 N N N 23.875 -4.878 1.079 -8.096 -5.068 0.975 O7N 2NF 1 2NF C7N C7N C 0 1 N N N 23.396 -3.598 1.444 -8.420 -4.189 1.750 C7N 2NF 2 2NF N7N N7N N 0 1 N N N 24.262 -2.600 1.664 -9.213 -4.477 2.801 N7N 2NF 3 2NF C3N C3N C 0 1 Y N N 21.907 -3.405 1.640 -7.937 -2.807 1.545 C3N 2NF 4 2NF C4N C4N C 0 1 Y N N 21.117 -4.554 1.544 -8.298 -1.788 2.434 C4N 2NF 5 2NF C5N C5N C 0 1 Y N N 19.744 -4.451 1.736 -7.820 -0.511 2.196 C5N 2NF 6 2NF C6N C6N C 0 1 Y N N 19.181 -3.199 2.026 -7.009 -0.285 1.099 C6N 2NF 7 2NF C2N C2N C 0 1 Y N N 21.309 -2.157 1.934 -7.110 -2.497 0.464 C2N 2NF 8 2NF N1N N1N N 1 1 Y N N 19.942 -2.056 2.127 -6.685 -1.265 0.277 N1N 2NF 9 2NF C1D C1D C 0 1 N N R 19.213 -0.777 2.451 -5.824 -0.976 -0.872 C1D 2NF 10 2NF C2D C2D C 0 1 N N R 19.820 0.568 2.004 -6.655 -0.340 -2.003 C2D 2NF 11 2NF F2D F2D F 0 1 N N N 19.472 1.556 2.960 -6.600 -1.131 -3.155 F2D 2NF 12 2NF C3D C3D C 0 1 N N R 19.055 0.965 0.759 -5.974 1.028 -2.251 C3D 2NF 13 2NF O3D O3D O 0 1 N N N 18.371 2.178 0.936 -5.897 1.314 -3.649 O3D 2NF 14 2NF O4D O4D O 0 1 N N N 17.928 -0.772 1.844 -4.811 -0.028 -0.496 O4D 2NF 15 2NF C4D C4D C 0 1 N N R 17.996 -0.126 0.576 -4.561 0.800 -1.655 C4D 2NF 16 2NF C5D C5D C 0 1 N N N 18.382 -1.041 -0.606 -3.930 2.131 -1.241 C5D 2NF 17 2NF O5D O5D O 0 1 N N N 17.699 -2.290 -0.568 -2.588 1.906 -0.805 O5D 2NF 18 2NF PN PN P 0 1 N N N 16.616 -2.659 -1.724 -1.621 3.089 -0.296 PN 2NF 19 2NF O1N O1N O 0 1 N N N 15.706 -1.490 -1.822 -1.532 4.185 -1.381 O1N 2NF 20 2NF O2N O2N O -1 1 N N N 16.122 -4.055 -1.501 -2.193 3.697 1.004 O2N 2NF 21 2NF O3 O3 O 0 1 N N N 17.506 -2.518 -3.021 -0.152 2.496 -0.009 O3 2NF 22 2NF PA PA P 0 1 N N R 17.963 -3.683 -4.039 1.298 3.159 0.211 PA 2NF 23 2NF O1A O1A O 0 1 N N N 19.014 -2.975 -4.827 1.179 4.309 1.136 O1A 2NF 24 2NF O2A O2A O 0 1 N N N 16.696 -4.261 -4.510 1.877 3.667 -1.203 O2A 2NF 25 2NF O5B O5B O 0 1 N N N 18.741 -4.765 -3.172 2.299 2.066 0.839 O5B 2NF 26 2NF C5B C5B C 0 1 N N N 20.015 -4.457 -2.617 3.633 2.375 1.248 C5B 2NF 27 2NF C4B C4B C 0 1 N N R 20.521 -5.799 -2.139 4.303 1.114 1.797 C4B 2NF 28 2NF O4B O4B O 0 1 N N N 19.646 -6.310 -1.133 4.478 0.154 0.742 O4B 2NF 29 2NF C1B C1B C 0 1 N N R 19.150 -7.571 -1.550 5.707 -0.553 1.014 C1B 2NF 30 2NF C2B C2B C 0 1 N N R 19.201 -7.607 -3.076 6.660 0.561 1.519 C2B 2NF 31 2NF O2B O2B O 0 1 N N N 19.210 -8.917 -3.602 7.687 0.015 2.350 O2B 2NF 32 2NF C3B C3B C 0 1 N N S 20.438 -6.738 -3.341 5.704 1.459 2.339 C3B 2NF 33 2NF O3B O3B O 0 1 N N N 21.666 -7.407 -3.451 5.793 1.146 3.730 O3B 2NF 34 2NF N9A N9A N 0 1 Y N N 17.805 -7.859 -1.036 6.232 -1.166 -0.208 N9A 2NF 35 2NF C8A C8A C 0 1 Y N N 16.586 -7.350 -1.390 5.973 -0.767 -1.486 C8A 2NF 36 2NF N7A N7A N 0 1 Y N N 15.670 -7.956 -0.607 6.602 -1.535 -2.327 N7A 2NF 37 2NF C5A C5A C 0 1 Y N N 16.308 -8.830 0.229 7.302 -2.473 -1.645 C5A 2NF 38 2NF C6A C6A C 0 1 Y N N 15.891 -9.697 1.220 8.142 -3.539 -2.010 C6A 2NF 39 2NF N6A N6A N 0 1 N N N 14.598 -9.755 1.526 8.406 -3.809 -3.342 N6A 2NF 40 2NF C4A C4A C 0 1 Y N N 17.650 -8.779 -0.032 7.077 -2.244 -0.278 C4A 2NF 41 2NF N3A N3A N 0 1 Y N N 18.570 -9.545 0.646 7.664 -3.036 0.615 N3A 2NF 42 2NF C2A C2A C 0 1 Y N N 18.177 -10.407 1.626 8.447 -4.019 0.227 C2A 2NF 43 2NF N1A N1A N 0 1 Y N N 16.807 -10.472 1.905 8.679 -4.281 -1.047 N1A 2NF 44 2NF HN7N HN7N H 0 0 N N N 25.178 -2.963 1.496 -9.527 -5.384 2.938 HN7N 2NF 45 2NF HN7A HN7A H 0 0 N N N 24.035 -1.667 1.944 -9.472 -3.776 3.420 HN7A 2NF 46 2NF H4N H4N H 0 1 N N N 21.568 -5.510 1.323 -8.933 -1.992 3.283 H4N 2NF 47 2NF H5N H5N H 0 1 N N N 19.116 -5.327 1.663 -8.078 0.301 2.861 H5N 2NF 48 2NF H6N H6N H 0 1 N N N 18.114 -3.129 2.175 -6.634 0.711 0.911 H6N 2NF 49 2NF H2N H2N H 0 1 N N N 21.926 -1.274 2.009 -6.820 -3.274 -0.228 H2N 2NF 50 2NF H1D H1D H 0 1 N N N 19.245 -0.809 3.550 -5.358 -1.895 -1.226 H1D 2NF 51 2NF H2D H2D H 0 1 N N N 20.909 0.486 1.869 -7.688 -0.201 -1.685 H2D 2NF 52 2NF H3D H3D H 0 1 N N N 19.745 1.078 -0.090 -6.496 1.825 -1.721 H3D 2NF 53 2NF HO3D HO3D H 0 0 N N N 18.216 2.323 1.862 -6.758 1.376 -4.085 HO3D 2NF 54 2NF H4D H4D H 0 1 N N N 16.998 0.247 0.304 -3.924 0.277 -2.368 H4D 2NF 55 2NF H5D H5D H 0 1 N N N 18.122 -0.529 -1.544 -3.926 2.811 -2.093 H5D 2NF 56 2NF H5DA H5DA H 0 0 N N N 19.461 -1.244 -0.538 -4.508 2.570 -0.428 H5DA 2NF 57 2NF HO2A HO2A H 0 0 N N N 16.111 -4.386 -3.772 1.981 2.964 -1.860 HO2A 2NF 58 2NF H5B H5B H 0 1 N N N 20.687 -4.015 -3.368 4.198 2.744 0.392 H5B 2NF 59 2NF H5BA H5BA H 0 0 N N N 19.961 -3.709 -1.812 3.607 3.140 2.024 H5BA 2NF 60 2NF H4B H4B H 0 1 N N N 21.540 -5.713 -1.734 3.691 0.685 2.591 H4B 2NF 61 2NF H1B H1B H 0 1 N N N 19.783 -8.366 -1.129 5.553 -1.308 1.785 H1B 2NF 62 2NF H2B H2B H 0 1 N N N 18.311 -7.221 -3.595 7.091 1.112 0.683 H2B 2NF 63 2NF HO2B HO2B H 0 0 N N N 19.212 -8.878 -4.551 8.309 0.673 2.690 HO2B 2NF 64 2NF H3B H3B H 0 1 N N N 20.300 -6.261 -4.322 5.930 2.512 2.169 H3B 2NF 65 2NF HO3B HO3B H 0 0 N N N 21.864 -7.558 -4.368 6.654 1.343 4.124 HO3B 2NF 66 2NF H8A H8A H 0 1 N N N 16.394 -6.607 -2.150 5.340 0.064 -1.760 H8A 2NF 67 2NF HN6A HN6A H 0 0 N N N 14.491 -9.770 2.520 8.009 -3.260 -4.036 HN6A 2NF 68 2NF HN6B HN6B H 0 0 N N N 14.131 -8.954 1.152 8.987 -4.547 -3.581 HN6B 2NF 69 2NF H2A H2A H 0 1 N N N 18.891 -11.013 2.163 8.908 -4.644 0.978 H2A 2NF 70 # # 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 2NF O7N C7N DOUB N N 1 2NF C7N C3N SING N N 2 2NF C7N N7N SING N N 3 2NF N7N HN7N SING N N 4 2NF N7N HN7A SING N N 5 2NF C3N C2N SING Y N 6 2NF C4N C3N DOUB Y N 7 2NF C4N C5N SING Y N 8 2NF C4N H4N SING N N 9 2NF C5N C6N DOUB Y N 10 2NF C5N H5N SING N N 11 2NF C6N N1N SING Y N 12 2NF C6N H6N SING N N 13 2NF C2N N1N DOUB Y N 14 2NF C2N H2N SING N N 15 2NF N1N C1D SING N N 16 2NF C1D H1D SING N N 17 2NF C2D C1D SING N N 18 2NF C2D F2D SING N N 19 2NF C2D H2D SING N N 20 2NF C3D C2D SING N N 21 2NF C3D O3D SING N N 22 2NF C3D H3D SING N N 23 2NF O3D HO3D SING N N 24 2NF O4D C1D SING N N 25 2NF C4D C3D SING N N 26 2NF C4D O4D SING N N 27 2NF C4D H4D SING N N 28 2NF C5D C4D SING N N 29 2NF C5D O5D SING N N 30 2NF C5D H5D SING N N 31 2NF C5D H5DA SING N N 32 2NF PN O5D SING N N 33 2NF PN O2N SING N N 34 2NF O1N PN DOUB N N 35 2NF O3 PN SING N N 36 2NF PA O3 SING N N 37 2NF PA O5B SING N N 38 2NF O1A PA DOUB N N 39 2NF O2A PA SING N N 40 2NF O2A HO2A SING N N 41 2NF O5B C5B SING N N 42 2NF C5B C4B SING N N 43 2NF C5B H5B SING N N 44 2NF C5B H5BA SING N N 45 2NF C4B O4B SING N N 46 2NF C4B H4B SING N N 47 2NF C1B O4B SING N N 48 2NF C1B N9A SING N N 49 2NF C1B H1B SING N N 50 2NF C2B C1B SING N N 51 2NF C2B H2B SING N N 52 2NF O2B C2B SING N N 53 2NF O2B HO2B SING N N 54 2NF C3B C4B SING N N 55 2NF C3B C2B SING N N 56 2NF C3B H3B SING N N 57 2NF O3B C3B SING N N 58 2NF O3B HO3B SING N N 59 2NF N9A C4A SING Y N 60 2NF C8A N9A SING Y N 61 2NF C8A N7A DOUB Y N 62 2NF C8A H8A SING N N 63 2NF N7A C5A SING Y N 64 2NF C5A C6A SING Y N 65 2NF C6A N6A SING N N 66 2NF C6A N1A DOUB Y N 67 2NF N6A HN6A SING N N 68 2NF N6A HN6B SING N N 69 2NF C4A C5A DOUB Y N 70 2NF C4A N3A SING Y N 71 2NF N3A C2A DOUB Y N 72 2NF C2A N1A SING Y N 73 2NF C2A H2A SING N N 74 # # 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 2NF InChI InChI 1.03 "InChI=1S/C21H26FN7O13P2/c22-12-14(30)10(40-20(12)28-3-1-2-9(4-28)18(24)33)5-38-43(34,35)42-44(36,37)39-6-11-15(31)16(32)21(41-11)29-8-27-13-17(23)25-7-26-19(13)29/h1-4,7-8,10-12,14-16,20-21,30-32H,5-6H2,(H5-,23,24,25,26,33,34,35,36,37)/t10-,11-,12-,14-,15-,16-,20-,21-/m1/s1" 2NF InChIKey InChI 1.03 JSGNSBZQCQQLEF-OZCXFSBSSA-N 2NF SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc[n+](c1)[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]2F" 2NF SMILES CACTVS 3.385 "NC(=O)c1ccc[n+](c1)[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]2F" 2NF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)F)C(=O)N" 2NF SMILES "OpenEye OEToolkits" 1.7.5 "c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)F)C(=O)N" # _pdbx_chem_comp_identifier.comp_id 2NF _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,3R,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 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 2NF "Create component" 2009-03-27 RCSB 2NF "Modify descriptor" 2011-06-04 RCSB 2NF "Modify descriptor" 2012-01-05 RCSB 2NF "Modify coordinates" 2012-01-05 RCSB 2NF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2NF _pdbx_chem_comp_synonyms.name "nicotinamide 2'-deoxy-2'-fluororibofuranosyl adenine dinucleotide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##