data_NHD # _chem_comp.id NHD _chem_comp.name "NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N6 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 664.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NHD _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 1DRW _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 NHD PA AP P 0 1 N N R 29.892 10.474 17.105 -0.966 -0.971 0.838 PA NHD 1 NHD O1A AO1 O 0 1 N N N 30.781 9.270 17.253 -0.360 -0.511 2.107 O1A NHD 2 NHD O2A AO2 O 0 1 N N N 30.399 11.829 16.751 -1.677 -2.397 1.069 O2A NHD 3 NHD O5B AO5* O 0 1 N N N 29.025 10.005 15.845 -2.062 0.101 0.347 O5B NHD 4 NHD C5B AC5* C 0 1 N N N 27.992 10.764 15.246 -2.983 0.274 1.425 C5B NHD 5 NHD C4B AC4* C 0 1 N N R 27.209 9.720 14.519 -4.057 1.287 1.022 C4B NHD 6 NHD O4B AO4* O 0 1 N N N 26.019 10.313 13.958 -4.867 0.745 -0.035 O4B NHD 7 NHD C3B AC3* C 0 1 N N S 27.920 9.097 13.346 -4.987 1.569 2.217 C3B NHD 8 NHD O3B AO3* O 0 1 N N N 27.161 7.944 13.106 -4.952 2.953 2.571 O3B NHD 9 NHD C2B AC2* C 0 1 N N R 27.642 10.208 12.318 -6.396 1.177 1.700 C2B NHD 10 NHD O2B AO2* O 0 1 N N N 28.008 10.032 10.933 -7.378 2.118 2.135 O2B NHD 11 NHD C1B AC1* C 0 1 N N R 26.133 10.346 12.548 -6.207 1.245 0.163 C1B NHD 12 NHD N9A AN9 N 0 1 Y N N 25.613 11.661 12.165 -7.183 0.390 -0.518 N9A NHD 13 NHD C8A AC8 C 0 1 Y N N 25.960 12.969 12.513 -7.011 -0.920 -0.854 C8A NHD 14 NHD N7A AN7 N 0 1 Y N N 25.112 13.854 12.055 -8.078 -1.371 -1.447 N7A NHD 15 NHD C5A AC5 C 0 1 Y N N 24.165 13.061 11.373 -9.000 -0.382 -1.530 C5A NHD 16 NHD C6A AC6 C 0 1 Y N N 23.040 13.405 10.578 -10.299 -0.285 -2.051 C6A NHD 17 NHD O6A AO6 O 0 1 N N N 22.710 14.713 10.367 -10.893 -1.353 -2.635 O6A NHD 18 NHD N1A AN1 N 0 1 Y N N 22.224 12.380 10.152 -10.933 0.878 -1.958 N1A NHD 19 NHD C2A AC2 C 0 1 Y N N 22.599 11.114 10.349 -10.363 1.925 -1.389 C2A NHD 20 NHD N3A AN3 N 0 1 Y N N 23.693 10.670 10.980 -9.147 1.881 -0.887 N3A NHD 21 NHD C4A AC4 C 0 1 Y N N 24.412 11.702 11.496 -8.438 0.759 -0.930 C4A NHD 22 NHD O3 O3 O 0 1 N N N 29.048 10.570 18.357 0.181 -1.118 -0.282 O3 NHD 23 NHD PN NP P 0 1 N N N 28.652 9.638 19.457 1.420 -1.871 0.417 PN NHD 24 NHD O1N NO1 O 0 1 N N N 29.735 9.932 20.461 1.140 -3.390 0.463 O1N NHD 25 NHD O2N NO2 O -1 1 N N N 28.175 8.277 19.044 1.602 -1.338 1.855 O2N NHD 26 NHD O5D NO5* O 0 1 N N N 27.470 10.463 20.113 2.761 -1.598 -0.431 O5D NHD 27 NHD C5D NC5* C 0 1 N N N 26.179 10.256 19.575 3.839 -2.190 0.299 C5D NHD 28 NHD C4D NC4* C 0 1 N N R 25.154 10.980 20.412 5.150 -1.965 -0.456 C4D NHD 29 NHD O4D NO4* O 0 1 N N N 24.956 10.215 21.637 5.483 -0.560 -0.479 O4D NHD 30 NHD C3D NC3* C 0 1 N N S 25.555 12.398 20.834 6.325 -2.637 0.289 C3D NHD 31 NHD O3D NO3* O 0 1 N N N 24.448 13.401 20.597 6.625 -3.907 -0.291 O3D NHD 32 NHD C2D NC2* C 0 1 N N R 25.893 12.163 22.326 7.505 -1.657 0.091 C2D NHD 33 NHD O2D NO2* O 0 1 N N N 25.834 13.375 23.057 8.572 -2.294 -0.615 O2D NHD 34 NHD C1D NC1* C 0 1 N N R 24.850 11.111 22.712 6.901 -0.509 -0.747 C1D NHD 35 NHD N1N NN1 N 1 1 Y N N 25.111 10.256 23.838 7.454 0.779 -0.322 N1N NHD 36 NHD C2N NC2 C 0 1 Y N N 24.127 10.020 24.747 8.397 1.342 -1.050 C2N NHD 37 NHD C3N NC3 C 0 1 Y N N 24.132 9.209 25.856 8.951 2.565 -0.671 C3N NHD 38 NHD C7N NC7 C 0 1 N N N 22.945 8.865 26.587 10.015 3.192 -1.483 C7N NHD 39 NHD O7N NO7 O 0 1 N N N 22.906 7.756 27.469 10.417 2.640 -2.489 O7N NHD 40 NHD N7N NN7 N 0 1 N N N 21.841 9.508 26.208 10.538 4.377 -1.110 N7N NHD 41 NHD C4N NC4 C 0 1 Y N N 25.314 8.536 25.923 8.479 3.190 0.490 C4N NHD 42 NHD C5N NC5 C 0 1 Y N N 26.402 8.682 25.043 7.483 2.561 1.215 C5N NHD 43 NHD C6N NC6 C 0 1 Y N N 26.289 9.568 23.932 6.990 1.345 0.775 C6N NHD 44 NHD HOA2 2HOA H 0 0 N N N 29.837 12.589 16.657 -2.057 -2.661 0.220 HOA2 NHD 45 NHD H51A AH51 H 0 0 N N N 27.398 11.389 15.952 -3.454 -0.681 1.658 H51A NHD 46 NHD H52A AH52 H 0 0 N N N 28.339 11.615 14.615 -2.450 0.640 2.303 H52A NHD 47 NHD H4B AH4* H 0 1 N N N 27.015 8.934 15.286 -3.587 2.213 0.690 H4B NHD 48 NHD H3B AH3* H 0 1 N N N 28.997 8.815 13.400 -4.708 0.951 3.071 H3B NHD 49 NHD HO3A AHO3 H 0 0 N N N 27.609 7.551 12.366 -5.596 3.077 3.281 HO3A NHD 50 NHD H2B AH2* H 0 1 N N N 28.292 11.098 12.485 -6.660 0.167 2.015 H2B NHD 51 NHD HO2A AHO2 H 0 0 N N N 27.836 10.717 10.298 -7.448 2.026 3.095 HO2A NHD 52 NHD H1B AH1* H 0 1 N N N 25.587 9.566 11.966 -6.289 2.273 -0.189 H1B NHD 53 NHD H8A AH8 H 0 1 N N N 26.837 13.279 13.104 -6.121 -1.499 -0.657 H8A NHD 54 NHD H6A AH6 H 0 1 N N N 21.957 14.943 9.835 -11.363 -1.828 -1.937 H6A NHD 55 NHD H2A AH2 H 0 1 N N N 21.924 10.342 9.941 -10.915 2.851 -1.335 H2A NHD 56 NHD H51N NH51 H 0 0 N N N 26.121 10.545 18.499 3.660 -3.259 0.407 H51N NHD 57 NHD H52N NH52 H 0 0 N N N 25.939 9.172 19.464 3.904 -1.731 1.285 H52N NHD 58 NHD H4D NH4* H 0 1 N N N 24.242 11.070 19.776 5.074 -2.354 -1.472 H4D NHD 59 NHD H3D NH3* H 0 1 N N N 26.396 12.847 20.256 6.092 -2.747 1.348 H3D NHD 60 NHD HO3N NHO3 H 0 0 N N N 24.696 14.279 20.858 7.362 -4.278 0.213 HO3N NHD 61 NHD H2D NH2* H 0 1 N N N 26.928 11.810 22.541 7.856 -1.282 1.053 H2D NHD 62 NHD HO2N NHO2 H 0 0 N N N 26.041 13.230 23.972 8.865 -3.036 -0.069 HO2N NHD 63 NHD H1D NH1* H 0 1 N N N 23.908 11.659 22.947 7.093 -0.672 -1.808 H1D NHD 64 NHD H2N NH2 H 0 1 N N N 23.187 10.566 24.557 8.752 0.847 -1.942 H2N NHD 65 NHD H71N NH71 H 0 0 N N N 21.869 10.306 25.573 11.236 4.789 -1.643 H71N NHD 66 NHD H72N NH72 H 0 0 N N N 20.997 9.263 26.727 10.214 4.819 -0.309 H72N NHD 67 NHD H4N NH4 H 0 1 N N N 25.396 7.816 26.754 8.883 4.139 0.811 H4N NHD 68 NHD H5N NH5 H 0 1 N N N 27.328 8.111 25.221 7.095 3.013 2.115 H5N NHD 69 NHD H6N NH6 H 0 1 N N N 27.079 9.715 23.177 6.212 0.852 1.339 H6N NHD 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 NHD PA O1A DOUB N N 1 NHD PA O2A SING N N 2 NHD PA O5B SING N N 3 NHD PA O3 SING N N 4 NHD O2A HOA2 SING N N 5 NHD O5B C5B SING N N 6 NHD C5B C4B SING N N 7 NHD C5B H51A SING N N 8 NHD C5B H52A SING N N 9 NHD C4B O4B SING N N 10 NHD C4B C3B SING N N 11 NHD C4B H4B SING N N 12 NHD O4B C1B SING N N 13 NHD C3B O3B SING N N 14 NHD C3B C2B SING N N 15 NHD C3B H3B SING N N 16 NHD O3B HO3A SING N N 17 NHD C2B O2B SING N N 18 NHD C2B C1B SING N N 19 NHD C2B H2B SING N N 20 NHD O2B HO2A SING N N 21 NHD C1B N9A SING N N 22 NHD C1B H1B SING N N 23 NHD N9A C8A SING Y N 24 NHD N9A C4A SING Y N 25 NHD C8A N7A DOUB Y N 26 NHD C8A H8A SING N N 27 NHD N7A C5A SING Y N 28 NHD C5A C6A SING Y N 29 NHD C5A C4A DOUB Y N 30 NHD C6A O6A SING N N 31 NHD C6A N1A DOUB Y N 32 NHD O6A H6A SING N N 33 NHD N1A C2A SING Y N 34 NHD C2A N3A DOUB Y N 35 NHD C2A H2A SING N N 36 NHD N3A C4A SING Y N 37 NHD O3 PN SING N N 38 NHD PN O1N DOUB N N 39 NHD PN O2N SING N N 40 NHD PN O5D SING N N 41 NHD O5D C5D SING N N 42 NHD C5D C4D SING N N 43 NHD C5D H51N SING N N 44 NHD C5D H52N SING N N 45 NHD C4D O4D SING N N 46 NHD C4D C3D SING N N 47 NHD C4D H4D SING N N 48 NHD O4D C1D SING N N 49 NHD C3D O3D SING N N 50 NHD C3D C2D SING N N 51 NHD C3D H3D SING N N 52 NHD O3D HO3N SING N N 53 NHD C2D O2D SING N N 54 NHD C2D C1D SING N N 55 NHD C2D H2D SING N N 56 NHD O2D HO2N SING N N 57 NHD C1D N1N SING N N 58 NHD C1D H1D SING N N 59 NHD N1N C2N SING Y N 60 NHD N1N C6N DOUB Y N 61 NHD C2N C3N DOUB Y N 62 NHD C2N H2N SING N N 63 NHD C3N C7N SING N N 64 NHD C3N C4N SING Y N 65 NHD C7N O7N DOUB N N 66 NHD C7N N7N SING N N 67 NHD N7N H71N SING N N 68 NHD N7N H72N SING N N 69 NHD C4N C5N DOUB Y N 70 NHD C4N H4N SING N N 71 NHD C5N C6N SING Y N 72 NHD C5N H5N SING N N 73 NHD C6N H6N 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 NHD SMILES_CANONICAL CACTVS 3.341 "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(O)ncnc45)[C@@H](O)[C@H]2O" NHD SMILES CACTVS 3.341 "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(O)ncnc45)[CH](O)[CH]2O" NHD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)[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)n4cnc5c4ncnc5O)O)O)O)O)C(=O)N" NHD SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5O)O)O)O)O)C(=O)N" NHD InChI InChI 1.03 ;InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; NHD InChIKey InChI 1.03 DGVSIBCCYUVRNA-NNYOXOHSSA-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 NHD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxypurin-9-yl)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 NHD "Create component" 1999-07-08 EBI NHD "Modify descriptor" 2011-06-04 RCSB #