data_DG1 # _chem_comp.id DG1 _chem_comp.name "(4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H33 N8 O18 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;{(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOYLPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-22 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 850.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DG1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DG1 CAT CAT C 0 1 Y N N 12.215 -37.067 10.512 4.339 4.809 1.552 CAT DG1 1 DG1 CAR CAR C 0 1 Y N N 13.515 -37.409 10.301 4.205 5.686 2.610 CAR DG1 2 DG1 NAZ NAZ N 0 1 Y N N 13.872 -38.651 10.324 5.202 5.895 3.447 NAZ DG1 3 DG1 CAS CAS C 0 1 Y N N 13.043 -39.618 10.543 6.364 5.285 3.318 CAS DG1 4 DG1 CAU CAU C 0 1 Y N N 11.732 -39.344 10.751 6.587 4.392 2.289 CAU DG1 5 DG1 CBN CBN C 0 1 Y N N 11.317 -38.056 10.729 5.556 4.138 1.376 CBN DG1 6 DG1 CBK CBK C 0 1 N N N 9.921 -37.680 10.963 5.746 3.192 0.260 CBK DG1 7 DG1 OAD OAD O 0 1 N N N 9.624 -36.534 10.759 4.845 2.986 -0.518 OAD DG1 8 DG1 CBT CBT C 0 1 N N S 8.910 -38.654 11.554 7.065 2.482 0.090 CBT DG1 9 DG1 CBL CBL C 0 1 N N N 7.558 -38.056 11.296 7.292 2.203 -1.368 CBL DG1 10 DG1 CAQ CAQ C 0 1 N N N 6.794 -37.527 12.317 7.128 0.969 -1.878 CAQ DG1 11 DG1 CBJ CBJ C 0 1 N N N 7.157 -38.009 9.829 7.685 3.260 -2.223 CBJ DG1 12 DG1 OAC OAC O 0 1 N N N 7.890 -38.485 8.995 7.872 3.048 -3.407 OAC DG1 13 DG1 NAA NAA N 0 1 N N N 6.030 -37.449 9.527 7.852 4.502 -1.726 NAA DG1 14 DG1 CAO CAO C 0 1 N N N 9.185 -38.742 13.012 7.044 1.207 0.883 CAO DG1 15 DG1 CAP CAP C 0 1 N N N 8.380 -38.172 13.946 6.897 0.035 0.306 CAP DG1 16 DG1 NBZ NBZ N 0 1 N N N 7.192 -37.612 13.619 6.758 -0.070 -1.072 NBZ DG1 17 DG1 "C1'" C1* C 0 1 N N R 6.436 -37.044 14.692 6.215 -1.296 -1.661 "C1'" DG1 18 DG1 "O4'" O4* O 0 1 N N N 5.199 -37.611 14.828 4.996 -1.685 -0.992 "O4'" DG1 19 DG1 "C2'" C2* C 0 1 N N R 6.232 -35.663 14.215 7.166 -2.493 -1.406 "C2'" DG1 20 DG1 "O2'" O2* O 0 1 N N N 7.216 -34.820 14.695 8.172 -2.571 -2.418 "O2'" DG1 21 DG1 "C3'" C3* C 0 1 N N S 5.077 -35.331 15.019 6.199 -3.700 -1.494 "C3'" DG1 22 DG1 "O3'" O3* O 0 1 N N N 5.598 -35.195 16.286 6.260 -4.295 -2.792 "O3'" DG1 23 DG1 "C4'" C4* C 0 1 N N R 4.281 -36.594 14.921 4.807 -3.088 -1.245 "C4'" DG1 24 DG1 "C5'" C5* C 0 1 N N N 3.311 -36.716 13.795 4.156 -3.753 -0.031 "C5'" DG1 25 DG1 "O5'" O5* O 0 1 N N N 3.465 -35.767 12.836 2.828 -3.250 0.132 "O5'" DG1 26 DG1 PCC PCC P 0 1 N N R 2.771 -35.750 11.662 1.847 -3.733 1.314 PCC DG1 27 DG1 OAM OAM O 0 1 N N N 1.841 -36.731 11.694 2.456 -3.281 2.735 OAM DG1 28 DG1 OAF OAF O 0 1 N N N 3.682 -35.794 10.662 1.718 -5.207 1.278 OAF DG1 29 DG1 OBI OBI O 0 1 N N N 2.059 -34.446 11.705 0.397 -3.062 1.115 OBI DG1 30 DG1 PCD PCD P 0 1 N N R 2.551 -33.021 12.266 -1.063 -3.351 1.731 PCD DG1 31 DG1 OAN OAN O 0 1 N N N 3.907 -33.026 12.682 -1.680 -4.673 1.050 OAN DG1 32 DG1 OAG OAG O 0 1 N N N 2.228 -32.087 11.251 -0.950 -3.555 3.192 OAG DG1 33 DG1 OBE OBE O 0 1 N N N 1.686 -32.758 13.549 -2.027 -2.095 1.437 OBE DG1 34 DG1 CAY CAY C 0 1 N N N 0.289 -32.901 13.638 -3.359 -2.001 1.946 CAY DG1 35 DG1 CBV CBV C 0 1 N N R -0.488 -31.635 13.932 -3.991 -0.688 1.480 CBV DG1 36 DG1 OBG OBG O 0 1 N N N -0.019 -31.022 15.068 -4.240 -0.727 0.058 OBG DG1 37 DG1 CBS CBS C 0 1 N N R -0.561 -30.542 12.861 -5.385 -0.505 2.120 CBS DG1 38 DG1 OAJ OAJ O 0 1 N N N -1.881 -30.078 12.715 -5.305 0.357 3.257 OAJ DG1 39 DG1 CBW CBW C 0 1 N N R 0.139 -29.421 13.517 -6.228 0.148 1.003 CBW DG1 40 DG1 OBH OBH O 0 1 N N N -0.334 -28.158 13.048 -6.695 1.435 1.416 OBH DG1 41 DG1 PCB PCB P 0 1 N N N -0.421 -27.755 11.579 -8.257 1.821 1.483 PCB DG1 42 DG1 OAK OAK O 0 1 N N N -0.598 -26.310 11.556 -8.983 0.924 2.606 OAK DG1 43 DG1 OAL OAL O 0 1 N N N -1.633 -28.472 11.090 -8.408 3.379 1.860 OAL DG1 44 DG1 OAE OAE O 0 1 N N N 0.677 -28.033 10.740 -8.885 1.568 0.167 OAE DG1 45 DG1 CBY CBY C 0 1 N N R -0.371 -29.701 14.883 -5.244 0.283 -0.180 CBY DG1 46 DG1 N9 N9 N 0 1 Y N N -0.135 -28.560 15.677 -5.933 0.029 -1.448 N9 DG1 47 DG1 C8 C8 C 0 1 Y N N 0.573 -27.538 15.294 -6.038 -1.173 -2.082 C8 DG1 48 DG1 N7 N7 N 0 1 Y N N 0.552 -26.620 16.216 -6.717 -1.036 -3.184 N7 DG1 49 DG1 C5 C5 C 0 1 Y N N -0.195 -27.065 17.187 -7.089 0.258 -3.326 C5 DG1 50 DG1 C4 C4 C 0 1 Y N N -0.641 -28.291 16.834 -6.596 0.956 -2.212 C4 DG1 51 DG1 N3 N3 N 0 1 Y N N -1.434 -28.959 17.637 -6.834 2.260 -2.109 N3 DG1 52 DG1 C2 C2 C 0 1 Y N N -1.776 -28.463 18.777 -7.525 2.891 -3.034 C2 DG1 53 DG1 N1 N1 N 0 1 Y N N -1.375 -27.287 19.145 -8.011 2.277 -4.098 N1 DG1 54 DG1 C6 C6 C 0 1 Y N N -0.587 -26.559 18.393 -7.817 0.977 -4.291 C6 DG1 55 DG1 N6 N6 N 0 1 N N N -0.206 -25.389 18.816 -8.332 0.342 -5.407 N6 DG1 56 DG1 HAT HAT H 0 1 N N N 11.907 -36.032 10.506 3.516 4.639 0.873 HAT DG1 57 DG1 HAR HAR H 0 1 N N N 14.250 -36.641 10.114 3.271 6.208 2.755 HAR DG1 58 DG1 HAS HAS H 0 1 N N N 13.393 -40.640 10.560 7.153 5.488 4.028 HAS DG1 59 DG1 HAU HAU H 0 1 N N N 11.028 -40.143 10.932 7.541 3.897 2.190 HAU DG1 60 DG1 HBT HBT H 0 1 N N N 8.964 -39.663 11.120 7.866 3.121 0.462 HBT DG1 61 DG1 HAQ HAQ H 0 1 N N N 5.862 -37.036 12.080 7.291 0.799 -2.932 HAQ DG1 62 DG1 HAA1 1HAA H 0 0 N N N 5.580 -37.121 10.358 7.702 4.671 -0.782 HAA1 DG1 63 DG1 HAA2 2HAA H 0 0 N N N 5.663 -37.358 8.601 8.121 5.226 -2.312 HAA2 DG1 64 DG1 HAO HAO H 0 1 N N N 10.061 -39.281 13.342 7.154 1.253 1.956 HAO DG1 65 DG1 HAP HAP H 0 1 N N N 8.697 -38.165 14.978 6.883 -0.859 0.912 HAP DG1 66 DG1 "H1'" H1* H 0 1 N N N 6.946 -37.167 15.659 6.043 -1.164 -2.730 "H1'" DG1 67 DG1 "H2'" H2* H 0 1 N N N 6.186 -35.577 13.119 7.616 -2.427 -0.415 "H2'" DG1 68 DG1 "HO2'" HO2* H 0 0 N N N 7.834 -34.627 14.000 8.791 -3.304 -2.301 "HO2'" DG1 69 DG1 "H3'" H3* H 0 1 N N N 4.489 -34.442 14.747 6.436 -4.435 -0.725 "H3'" DG1 70 DG1 "HO3'" HO3* H 0 0 N N N 6.546 -35.164 16.237 7.130 -4.645 -3.024 "HO3'" DG1 71 DG1 "H4'" H4* H 0 1 N N N 3.635 -36.620 15.811 4.180 -3.224 -2.126 "H4'" DG1 72 DG1 "H5'1" 1H5* H 0 0 N N N 3.454 -37.701 13.327 4.120 -4.831 -0.183 "H5'1" DG1 73 DG1 "H5'2" 2H5* H 0 0 N N N 2.304 -36.587 14.220 4.740 -3.531 0.862 "H5'2" DG1 74 DG1 HOAM HOAM H 0 0 N N N 1.623 -36.990 10.806 2.569 -2.326 2.829 HOAM DG1 75 DG1 HOAN HOAN H 0 0 N N N 4.473 -33.027 11.919 -1.783 -4.610 0.091 HOAN DG1 76 DG1 HAY1 1HAY H 0 0 N N N -0.064 -33.286 12.670 -3.949 -2.840 1.577 HAY1 DG1 77 DG1 HAY2 2HAY H 0 0 N N N 0.108 -33.571 14.492 -3.334 -2.026 3.036 HAY2 DG1 78 DG1 HBV HBV H 0 1 N N N -1.506 -32.043 14.015 -3.345 0.154 1.731 HBV DG1 79 DG1 HBS HBS H 0 1 N N N -0.174 -30.892 11.893 -5.805 -1.470 2.404 HBS DG1 80 DG1 HOAJ HOAJ H 0 0 N N N -2.277 -29.973 13.572 -4.738 0.023 3.965 HOAJ DG1 81 DG1 HBW HBW H 0 1 N N N 1.228 -29.360 13.378 -7.068 -0.493 0.733 HBW DG1 82 DG1 HOAK HOAK H 0 0 N N N -0.637 -25.981 12.446 -8.622 1.039 3.496 HOAK DG1 83 DG1 HOAL HOAL H 0 0 N N N -2.226 -28.625 11.816 -9.325 3.682 1.918 HOAL DG1 84 DG1 HBY HBY H 0 1 N N N -1.426 -29.756 15.190 -4.791 1.275 -0.185 HBY DG1 85 DG1 H8 H8 H 0 1 N N N 1.098 -27.463 14.353 -5.620 -2.102 -1.722 H8 DG1 86 DG1 H2 H2 H 0 1 N N N -2.408 -29.038 19.437 -7.701 3.951 -2.920 H2 DG1 87 DG1 HN61 1HN6 H 0 0 N N N -0.108 -25.409 19.811 -8.193 -0.610 -5.531 HN61 DG1 88 DG1 HN62 2HN6 H 0 0 N N N 0.672 -25.154 18.400 -8.833 0.849 -6.065 HN62 DG1 89 # # 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 DG1 CAT CAR SING Y N 1 DG1 CAT CBN DOUB Y N 2 DG1 CAT HAT SING N N 3 DG1 CAR NAZ DOUB Y N 4 DG1 CAR HAR SING N N 5 DG1 NAZ CAS SING Y N 6 DG1 CAS CAU DOUB Y N 7 DG1 CAS HAS SING N N 8 DG1 CAU CBN SING Y N 9 DG1 CAU HAU SING N N 10 DG1 CBN CBK SING N N 11 DG1 CBK OAD DOUB N N 12 DG1 CBK CBT SING N N 13 DG1 CBT CBL SING N N 14 DG1 CBT CAO SING N N 15 DG1 CBT HBT SING N N 16 DG1 CBL CBJ SING N N 17 DG1 CBL CAQ DOUB N N 18 DG1 CAQ NBZ SING N N 19 DG1 CAQ HAQ SING N N 20 DG1 CBJ OAC DOUB N N 21 DG1 CBJ NAA SING N N 22 DG1 NAA HAA1 SING N N 23 DG1 NAA HAA2 SING N N 24 DG1 CAO CAP DOUB N N 25 DG1 CAO HAO SING N N 26 DG1 CAP NBZ SING N N 27 DG1 CAP HAP SING N N 28 DG1 NBZ "C1'" SING N N 29 DG1 "C1'" "C2'" SING N N 30 DG1 "C1'" "O4'" SING N N 31 DG1 "C1'" "H1'" SING N N 32 DG1 "O4'" "C4'" SING N N 33 DG1 "C2'" "O2'" SING N N 34 DG1 "C2'" "C3'" SING N N 35 DG1 "C2'" "H2'" SING N N 36 DG1 "O2'" "HO2'" SING N N 37 DG1 "C3'" "C4'" SING N N 38 DG1 "C3'" "O3'" SING N N 39 DG1 "C3'" "H3'" SING N N 40 DG1 "O3'" "HO3'" SING N N 41 DG1 "C4'" "C5'" SING N N 42 DG1 "C4'" "H4'" SING N N 43 DG1 "C5'" "O5'" SING N N 44 DG1 "C5'" "H5'1" SING N N 45 DG1 "C5'" "H5'2" SING N N 46 DG1 "O5'" PCC SING N N 47 DG1 PCC OAF DOUB N N 48 DG1 PCC OAM SING N N 49 DG1 PCC OBI SING N N 50 DG1 OAM HOAM SING N N 51 DG1 OBI PCD SING N N 52 DG1 PCD OAG DOUB N N 53 DG1 PCD OAN SING N N 54 DG1 PCD OBE SING N N 55 DG1 OAN HOAN SING N N 56 DG1 OBE CAY SING N N 57 DG1 CAY CBV SING N N 58 DG1 CAY HAY1 SING N N 59 DG1 CAY HAY2 SING N N 60 DG1 CBV CBS SING N N 61 DG1 CBV OBG SING N N 62 DG1 CBV HBV SING N N 63 DG1 OBG CBY SING N N 64 DG1 CBS OAJ SING N N 65 DG1 CBS CBW SING N N 66 DG1 CBS HBS SING N N 67 DG1 OAJ HOAJ SING N N 68 DG1 CBW OBH SING N N 69 DG1 CBW CBY SING N N 70 DG1 CBW HBW SING N N 71 DG1 OBH PCB SING N N 72 DG1 PCB OAE DOUB N N 73 DG1 PCB OAL SING N N 74 DG1 PCB OAK SING N N 75 DG1 OAK HOAK SING N N 76 DG1 OAL HOAL SING N N 77 DG1 CBY N9 SING N N 78 DG1 CBY HBY SING N N 79 DG1 N9 C8 SING Y N 80 DG1 N9 C4 SING Y N 81 DG1 C8 N7 DOUB Y N 82 DG1 C8 H8 SING N N 83 DG1 N7 C5 SING Y N 84 DG1 C5 C4 DOUB Y N 85 DG1 C5 C6 SING Y N 86 DG1 C4 N3 SING Y N 87 DG1 N3 C2 DOUB Y N 88 DG1 C2 N1 SING Y N 89 DG1 C2 H2 SING N N 90 DG1 N1 C6 DOUB Y N 91 DG1 C6 N6 SING N N 92 DG1 N6 HN61 SING N N 93 DG1 N6 HN62 SING N N 94 # # 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 DG1 SMILES_CANONICAL CACTVS 3.341 "NC(=O)C1=CN(C=C[C@@H]1C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O" DG1 SMILES CACTVS 3.341 "NC(=O)C1=CN(C=C[CH]1C(=O)c2ccncc2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O" DG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cnccc1C(=O)[C@H]2C=CN(C=C2C(=O)N)[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)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O" DG1 SMILES "OpenEye OEToolkits" 1.5.0 "c1cnccc1C(=O)C2C=CN(C=C2C(=O)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O" DG1 InChI InChI 1.03 "InChI=1S/C27H33N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-39H,8-9H2,(H2,29,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t13-,15+,16+,19+,20+,21+,22+,26+,27+/m0/s1" DG1 InChIKey InChI 1.03 FPZCWRGJBUDVSB-BGARNJTLSA-N # _pdbx_chem_comp_identifier.comp_id DG1 _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,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-pyridin-4-ylcarbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] 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 DG1 "Create component" 2007-06-22 RCSB DG1 "Modify descriptor" 2011-06-04 RCSB DG1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DG1 _pdbx_chem_comp_synonyms.name "{(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOYLPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##