data_1DG # _chem_comp.id 1DG _chem_comp.name "(4R)-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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-20 _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 850.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1DG _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 2CIG _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 1DG CAT CAT C 0 1 Y N N 7.184 -23.664 -1.019 8.962 3.925 -0.068 CAT 1DG 1 1DG CAR CAR C 0 1 Y N N 6.692 -24.269 0.132 9.105 5.257 0.271 CAR 1DG 2 1DG NAZ NAZ N 0 1 Y N N 6.573 -25.656 0.281 10.295 5.772 0.507 NAZ 1DG 3 1DG CAS CAS C 0 1 Y N N 6.953 -26.471 -0.792 11.397 5.051 0.439 CAS 1DG 4 1DG CAU CAU C 0 1 Y N N 7.416 -25.858 -1.951 11.348 3.709 0.112 CAU 1DG 5 1DG CBN CBN C 0 1 Y N N 7.549 -24.480 -2.084 10.105 3.119 -0.147 CBN 1DG 6 1DG CBK CBK C 0 1 N N N 8.094 -24.045 -3.286 10.002 1.690 -0.500 CBK 1DG 7 1DG OAD OAD O 0 1 N N N 7.675 -24.614 -4.293 11.000 1.012 -0.568 OAD 1DG 8 1DG CBT CBT C 0 1 N N R 9.209 -23.214 -3.265 8.653 1.077 -0.775 CBT 1DG 9 1DG CBL CBL C 0 1 N N N 10.341 -24.019 -3.210 8.816 -0.097 -1.699 CBL 1DG 10 1DG CAQ CAQ C 0 1 N N N 11.152 -24.146 -4.332 8.161 -1.252 -1.483 CAQ 1DG 11 1DG CBJ CBJ C 0 1 N N N 10.680 -24.713 -2.054 9.678 0.013 -2.814 CBJ 1DG 12 1DG OAC OAC O 0 1 N N N 10.064 -24.504 -1.010 9.914 -0.965 -3.501 OAC 1DG 13 1DG NAA NAA N 0 1 N N N 11.641 -25.633 -2.047 10.240 1.200 -3.117 NAA 1DG 14 1DG CAO CAO C 0 1 N N N 9.165 -22.403 -4.393 8.029 0.657 0.523 CAO 1DG 15 1DG CAP CAP C 0 1 N N N 10.026 -22.553 -5.473 7.419 -0.500 0.657 CAP 1DG 16 1DG NBZ NBZ N 0 1 N N N 10.928 -23.531 -5.490 7.329 -1.387 -0.407 NBZ 1DG 17 1DG "C1'" C1* C 0 1 N N R 12.000 -23.513 -6.496 6.341 -2.468 -0.377 "C1'" 1DG 18 1DG "O4'" O4* O 0 1 N N N 12.753 -22.301 -6.642 5.027 -1.940 -0.092 "O4'" 1DG 19 1DG "C2'" C2* C 0 1 N N R 11.480 -23.802 -7.895 6.640 -3.438 0.787 "C2'" 1DG 20 1DG "O2'" O2* O 0 1 N N N 11.191 -25.197 -8.063 7.347 -4.589 0.319 "O2'" 1DG 21 1DG "C3'" C3* C 0 1 N N S 12.644 -23.401 -8.787 5.241 -3.838 1.310 "C3'" 1DG 22 1DG "O3'" O3* O 0 1 N N N 13.613 -24.459 -8.799 5.040 -5.247 1.179 "O3'" 1DG 23 1DG "C4'" C4* C 0 1 N N R 13.136 -22.184 -8.020 4.263 -3.064 0.398 "C4'" 1DG 24 1DG "C5'" C5* C 0 1 N N N 12.551 -20.915 -8.619 3.054 -2.579 1.199 "C5'" 1DG 25 1DG "O5'" O5* O 0 1 N N N 13.151 -19.833 -7.901 2.144 -1.905 0.327 "O5'" 1DG 26 1DG PCC PCC P 0 1 N N R 13.907 -18.611 -8.626 0.903 -1.423 1.232 PCC 1DG 27 1DG OAM OAM O 0 1 N N N 14.696 -19.099 -9.941 1.410 -0.330 2.300 OAM 1DG 28 1DG OAF OAF O 0 1 N N N 14.650 -17.730 -7.698 0.334 -2.586 1.949 OAF 1DG 29 1DG OBI OBI O 0 1 N N N 12.725 -17.805 -9.365 -0.227 -0.769 0.290 OBI 1DG 30 1DG PCD PCD P 0 1 N N R 11.441 -17.109 -8.687 -1.572 -0.679 1.169 PCD 1DG 31 1DG OAN OAN O 0 1 N N N 10.226 -18.151 -8.521 -2.222 -2.146 1.307 OAN 1DG 32 1DG OAG OAG O 0 1 N N N 11.708 -16.292 -7.482 -1.248 -0.154 2.515 OAG 1DG 33 1DG OBE OBE O 0 1 N N N 10.941 -16.112 -9.848 -2.620 0.306 0.447 OBE 1DG 34 1DG CAY CAY C 0 1 N N N 11.861 -15.125 -10.323 -3.738 0.437 1.328 CAY 1DG 35 1DG CBV CBV C 0 1 N N R 11.109 -14.327 -11.375 -4.778 1.367 0.698 CBV 1DG 36 1DG OBG OBG O 0 1 N N N 10.246 -13.469 -10.614 -5.337 0.751 -0.474 OBG 1DG 37 1DG CBS CBS C 0 1 N N R 12.000 -13.369 -12.149 -5.933 1.608 1.688 CBS 1DG 38 1DG OAJ OAJ O 0 1 N N N 12.481 -14.110 -13.280 -6.053 2.998 1.998 OAJ 1DG 39 1DG CBW CBW C 0 1 N N R 10.972 -12.313 -12.522 -7.191 1.111 0.928 CBW 1DG 40 1DG OBH OBH O 0 1 N N N 10.026 -12.770 -13.500 -8.296 1.992 1.141 OBH 1DG 41 1DG PCB PCB P 0 1 N N N 10.170 -12.413 -15.064 -9.524 1.083 1.648 PCB 1DG 42 1DG OAK OAK O 0 1 N N N 8.900 -13.121 -15.755 -10.768 2.029 2.034 OAK 1DG 43 1DG OAL OAL O 0 1 N N N 11.450 -13.247 -15.571 -9.963 0.072 0.474 OAL 1DG 44 1DG OAE OAE O 0 1 N N N 10.376 -10.963 -15.275 -9.107 0.307 2.837 OAE 1DG 45 1DG CBY CBY C 0 1 N N R 10.280 -12.150 -11.178 -6.719 1.162 -0.548 CBY 1DG 46 1DG N9 N9 N 0 1 Y N N 10.950 -11.149 -10.318 -7.492 0.230 -1.372 N9 1DG 47 1DG C8 C8 C 0 1 Y N N 12.032 -11.293 -9.558 -7.178 -1.071 -1.628 C8 1DG 48 1DG N7 N7 N 0 1 Y N N 12.237 -10.106 -8.994 -8.083 -1.604 -2.397 N7 1DG 49 1DG C5 C5 C 0 1 Y N N 11.309 -9.244 -9.401 -9.033 -0.681 -2.682 C5 1DG 50 1DG C4 C4 C 0 1 Y N N 10.492 -9.905 -10.215 -8.668 0.505 -2.024 C4 1DG 51 1DG N3 N3 N 0 1 Y N N 9.433 -9.322 -10.794 -9.442 1.578 -2.150 N3 1DG 52 1DG C2 C2 C 0 1 Y N N 9.151 -7.978 -10.521 -10.541 1.531 -2.873 C2 1DG 53 1DG N1 N1 N 0 1 Y N N 10.032 -7.316 -9.657 -10.927 0.438 -3.505 N1 1DG 54 1DG C6 C6 C 0 1 Y N N 11.085 -7.960 -9.135 -10.215 -0.682 -3.441 C6 1DG 55 1DG N6 N6 N 0 1 N N N 11.886 -7.313 -8.293 -10.628 -1.823 -4.107 N6 1DG 56 1DG HAT HAT H 0 1 N N N 7.282 -22.567 -1.086 7.984 3.510 -0.260 HAT 1DG 57 1DG HAR HAR H 0 1 N N N 6.380 -23.624 0.970 8.230 5.886 0.339 HAR 1DG 58 1DG HAS HAS H 0 1 N N N 6.887 -27.570 -0.720 12.350 5.515 0.641 HAS 1DG 59 1DG HAU HAU H 0 1 N N N 7.692 -26.496 -2.807 12.255 3.125 0.059 HAU 1DG 60 1DG HBT HBT H 0 1 N N N 9.171 -22.574 -2.353 8.015 1.817 -1.257 HBT 1DG 61 1DG HAQ HAQ H 0 1 N N N 12.038 -24.799 -4.257 8.294 -2.079 -2.165 HAQ 1DG 62 1DG HAA1 1HAA H 0 0 N N N 11.890 -26.142 -1.199 10.937 1.250 -3.790 HAA1 1DG 63 1DG HAA2 2HAA H 0 0 N N N 12.152 -25.806 -2.913 9.944 2.006 -2.666 HAA2 1DG 64 1DG HAO HAO H 0 1 N N N 8.409 -21.601 -4.433 8.085 1.322 1.371 HAO 1DG 65 1DG HAP HAP H 0 1 N N N 9.961 -21.855 -6.324 6.982 -0.764 1.609 HAP 1DG 66 1DG "H1'" H1* H 0 1 N N N 12.719 -24.323 -6.233 6.336 -3.004 -1.326 "H1'" 1DG 67 1DG "H2'" H2* H 0 1 N N N 10.580 -23.183 -8.118 7.210 -2.933 1.567 "H2'" 1DG 68 1DG HA HA H 0 1 N N N 10.866 -25.378 -8.937 7.450 -5.181 1.076 HA 1DG 69 1DG "H3'" H3* H 0 1 N N N 12.307 -23.135 -9.816 5.118 -3.531 2.349 "H3'" 1DG 70 1DG HB HB H 0 1 N N N 14.340 -24.208 -9.356 5.674 -5.676 1.769 HB 1DG 71 1DG "H4'" H4* H 0 1 N N N 14.248 -22.138 -8.086 3.940 -3.693 -0.432 "H4'" 1DG 72 1DG "H5'1" 1H5* H 0 0 N N N 11.436 -20.891 -8.612 2.554 -3.432 1.657 "H5'1" 1DG 73 1DG "H5'2" 2H5* H 0 0 N N N 12.680 -20.843 -9.724 3.387 -1.892 1.978 "H5'2" 1DG 74 1DG HAM HAM H 0 1 N N N 14.084 -19.195 -10.661 1.772 0.409 1.793 HAM 1DG 75 1DG HAN HAN H 0 1 N N N 10.108 -18.356 -7.601 -2.418 -2.450 0.411 HAN 1DG 76 1DG HAY1 1HAY H 0 0 N N N 12.823 -15.553 -10.691 -4.183 -0.543 1.498 HAY1 1DG 77 1DG HAY2 2HAY H 0 0 N N N 12.296 -14.495 -9.512 -3.405 0.855 2.278 HAY2 1DG 78 1DG HBV HBV H 0 1 N N N 10.530 -14.991 -12.058 -4.313 2.316 0.432 HBV 1DG 79 1DG HBS HBS H 0 1 N N N 12.828 -12.958 -11.525 -5.783 1.027 2.598 HBS 1DG 80 1DG HAJ HAJ H 0 1 N N N 13.038 -13.511 -13.764 -5.246 3.250 2.468 HAJ 1DG 81 1DG HBW HBW H 0 1 N N N 11.462 -11.365 -12.844 -7.446 0.092 1.220 HBW 1DG 82 1DG HAK HAK H 0 1 N N N 8.222 -13.260 -15.105 -11.481 1.446 2.331 HAK 1DG 83 1DG HAL HAL H 0 1 N N N 11.372 -13.411 -16.503 -10.227 0.616 -0.280 HAL 1DG 84 1DG HBY HBY H 0 1 N N N 9.232 -11.816 -11.358 -6.797 2.176 -0.941 HBY 1DG 85 1DG H8 H8 H 0 1 N N N 12.634 -12.207 -9.423 -6.307 -1.585 -1.249 H8 1DG 86 1DG H2 H2 H 0 1 N N N 8.280 -7.467 -10.964 -11.150 2.420 -2.951 H2 1DG 87 1DG H6N1 1H6N H 0 0 N N N 11.714 -6.328 -8.089 -10.100 -2.634 -4.053 H6N1 1DG 88 1DG H6N2 2H6N H 0 0 N N N 12.687 -7.803 -7.896 -11.446 -1.811 -4.628 H6N2 1DG 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 1DG CAT CAR DOUB Y N 1 1DG CAT CBN SING Y N 2 1DG CAT HAT SING N N 3 1DG CAR NAZ SING Y N 4 1DG CAR HAR SING N N 5 1DG NAZ CAS DOUB Y N 6 1DG CAS CAU SING Y N 7 1DG CAS HAS SING N N 8 1DG CAU CBN DOUB Y N 9 1DG CAU HAU SING N N 10 1DG CBN CBK SING N N 11 1DG CBK OAD DOUB N N 12 1DG CBK CBT SING N N 13 1DG CBT CBL SING N N 14 1DG CBT CAO SING N N 15 1DG CBT HBT SING N N 16 1DG CBL CAQ DOUB N N 17 1DG CBL CBJ SING N N 18 1DG CAQ NBZ SING N N 19 1DG CAQ HAQ SING N N 20 1DG CBJ OAC DOUB N N 21 1DG CBJ NAA SING N N 22 1DG NAA HAA1 SING N N 23 1DG NAA HAA2 SING N N 24 1DG CAO CAP DOUB N N 25 1DG CAO HAO SING N N 26 1DG CAP NBZ SING N N 27 1DG CAP HAP SING N N 28 1DG NBZ "C1'" SING N N 29 1DG "C1'" "O4'" SING N N 30 1DG "C1'" "C2'" SING N N 31 1DG "C1'" "H1'" SING N N 32 1DG "O4'" "C4'" SING N N 33 1DG "C2'" "O2'" SING N N 34 1DG "C2'" "C3'" SING N N 35 1DG "C2'" "H2'" SING N N 36 1DG "O2'" HA SING N N 37 1DG "C3'" "O3'" SING N N 38 1DG "C3'" "C4'" SING N N 39 1DG "C3'" "H3'" SING N N 40 1DG "O3'" HB SING N N 41 1DG "C4'" "C5'" SING N N 42 1DG "C4'" "H4'" SING N N 43 1DG "C5'" "O5'" SING N N 44 1DG "C5'" "H5'1" SING N N 45 1DG "C5'" "H5'2" SING N N 46 1DG "O5'" PCC SING N N 47 1DG PCC OAM SING N N 48 1DG PCC OAF DOUB N N 49 1DG PCC OBI SING N N 50 1DG OAM HAM SING N N 51 1DG OBI PCD SING N N 52 1DG PCD OAN SING N N 53 1DG PCD OAG DOUB N N 54 1DG PCD OBE SING N N 55 1DG OAN HAN SING N N 56 1DG OBE CAY SING N N 57 1DG CAY CBV SING N N 58 1DG CAY HAY1 SING N N 59 1DG CAY HAY2 SING N N 60 1DG CBV OBG SING N N 61 1DG CBV CBS SING N N 62 1DG CBV HBV SING N N 63 1DG OBG CBY SING N N 64 1DG CBS OAJ SING N N 65 1DG CBS CBW SING N N 66 1DG CBS HBS SING N N 67 1DG OAJ HAJ SING N N 68 1DG CBW OBH SING N N 69 1DG CBW CBY SING N N 70 1DG CBW HBW SING N N 71 1DG OBH PCB SING N N 72 1DG PCB OAK SING N N 73 1DG PCB OAL SING N N 74 1DG PCB OAE DOUB N N 75 1DG OAK HAK SING N N 76 1DG OAL HAL SING N N 77 1DG CBY N9 SING N N 78 1DG CBY HBY SING N N 79 1DG N9 C8 SING Y N 80 1DG N9 C4 SING Y N 81 1DG C8 N7 DOUB Y N 82 1DG C8 H8 SING N N 83 1DG N7 C5 SING Y N 84 1DG C5 C4 DOUB Y N 85 1DG C5 C6 SING Y N 86 1DG C4 N3 SING Y N 87 1DG N3 C2 DOUB Y N 88 1DG C2 N1 SING Y N 89 1DG C2 H2 SING N N 90 1DG N1 C6 DOUB Y N 91 1DG C6 N6 SING N N 92 1DG N6 H6N1 SING N N 93 1DG N6 H6N2 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 1DG 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" 1DG 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" 1DG 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" 1DG 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" 1DG 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-/m1/s1 ; 1DG InChIKey InChI 1.03 FPZCWRGJBUDVSB-MXUAFQDZSA-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 1DG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-[(4R)-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 1DG "Create component" 2006-03-20 RCSB 1DG "Modify descriptor" 2011-06-04 RCSB #