data_P1H # _chem_comp.id P1H _chem_comp.name ;{(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}M ETHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H38 N8 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-PROPYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-10 _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 812.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1H _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 2NTJ _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 P1H O9 O9 O 0 1 N N N -4.295 -1.773 34.559 3.645 1.161 -5.309 O9 P1H 1 P1H P2 P2 P 0 1 N N S -5.388 -2.774 34.812 2.788 0.324 -4.406 P2 P1H 2 P1H O8 O8 O 0 1 N N N -5.036 -4.106 35.450 1.195 0.565 -4.560 O8 P1H 3 P1H O7 O7 O 0 1 N N N -6.592 -2.190 35.702 2.946 -1.273 -4.599 O7 P1H 4 P1H P1 P1 P 0 1 N N R -7.333 -0.787 35.592 2.691 -2.217 -5.887 P1 P1H 5 P1H O2 O2 O 0 1 N N N -6.312 0.261 35.963 3.535 -1.883 -7.083 O2 P1H 6 P1H O3 O3 O 0 1 N N N -7.666 -0.565 34.045 2.903 -3.707 -5.291 O3 P1H 7 P1H C1 C1 C 0 1 N N N -8.856 -1.046 33.444 2.159 -4.131 -4.162 C1 P1H 8 P1H C2 C2 C 0 1 N N R -8.961 -0.018 32.327 2.551 -5.556 -3.819 C2 P1H 9 P1H C3 C3 C 0 1 N N S -9.321 1.318 32.976 1.818 -6.111 -2.610 C3 P1H 10 P1H O5 O5 O 0 1 N N N -8.436 2.317 32.486 0.524 -6.571 -2.937 O5 P1H 11 P1H C4 C4 C 0 1 N N R -10.739 1.537 32.506 2.752 -7.213 -2.145 C4 P1H 12 P1H O6 O6 O 0 1 N N N -11.149 2.898 32.639 2.525 -8.421 -2.869 O6 P1H 13 P1H C5 C5 C 0 1 N N R -10.620 0.946 31.091 4.133 -6.662 -2.503 C5 P1H 14 P1H N1 N1 N 0 1 Y N N -11.934 0.681 30.569 4.873 -6.141 -1.353 N1 P1H 15 P1H C10 C10 C 0 1 Y N N -12.423 1.136 29.310 5.778 -6.818 -0.584 C10 P1H 16 P1H N5 N5 N 0 1 Y N N -11.810 2.021 28.390 6.173 -8.093 -0.719 N5 P1H 17 P1H C9 C9 C 0 1 Y N N -12.577 2.483 27.233 7.081 -8.408 0.230 C9 P1H 18 P1H N4 N4 N 0 1 Y N N -13.991 2.158 27.232 7.585 -7.628 1.217 N4 P1H 19 P1H C8 C8 C 0 1 Y N N -14.624 1.289 28.176 7.140 -6.351 1.294 C8 P1H 20 P1H N3 N3 N 0 1 N N N -16.050 1.145 28.156 7.625 -5.492 2.295 N3 P1H 21 P1H C7 C7 C 0 1 Y N N -13.890 0.992 29.443 6.201 -5.905 0.370 C7 P1H 22 P1H N2 N2 N 0 1 Y N N -14.188 0.048 30.516 5.576 -4.696 0.195 N2 P1H 23 P1H C6 C6 C 0 1 Y N N -12.969 -0.082 31.303 4.787 -4.871 -0.845 C6 P1H 24 P1H O4 O4 O 0 1 N N N -9.969 -0.304 31.334 3.944 -5.608 -3.471 O4 P1H 25 P1H O1 O1 O 0 1 N N N -8.659 -0.970 36.273 1.098 -2.096 -6.139 O1 P1H 26 P1H O10 O10 O 0 1 N N N -6.046 -3.186 33.397 3.063 0.476 -2.819 O10 P1H 27 P1H C11 C11 C 0 1 N N N -5.300 -2.981 32.202 2.282 -0.292 -1.921 C11 P1H 28 P1H C12 C12 C 0 1 N N R -5.287 -4.250 31.384 2.725 0.023 -0.498 C12 P1H 29 P1H C13 C13 C 0 1 N N S -6.590 -5.026 31.412 1.940 -0.742 0.560 C13 P1H 30 P1H O12 O12 O 0 1 N N N -6.783 -5.559 30.092 2.742 -0.809 1.739 O12 P1H 31 P1H C14 C14 C 0 1 N N R -6.298 -6.215 32.288 0.748 0.163 0.786 C14 P1H 32 P1H O13 O13 O 0 1 N N N -7.176 -7.269 31.963 0.137 -0.058 2.041 O13 P1H 33 P1H C15 C15 C 0 1 N N R -4.861 -6.498 31.895 1.373 1.543 0.675 C15 P1H 34 P1H O11 O11 O 0 1 N N N -4.301 -5.176 31.850 2.470 1.422 -0.246 O11 P1H 35 P1H N6 N6 N 0 1 N N N -4.234 -7.266 32.949 0.452 2.524 0.177 N6 P1H 36 P1H C21 C21 C 0 1 N N N -3.533 -8.426 32.443 -0.284 3.321 1.049 C21 P1H 37 P1H C20 C20 C 0 1 N N N -2.871 -9.304 33.487 -1.195 4.226 0.651 C20 P1H 38 P1H C19 C19 C 0 1 N N S -3.246 -9.068 34.943 -1.495 4.419 -0.818 C19 P1H 39 P1H C17 C17 C 0 1 N N N -3.636 -7.631 35.301 -0.656 3.536 -1.708 C17 P1H 40 P1H C18 C18 C 0 1 N N N -3.896 -7.351 36.798 -0.769 3.631 -3.164 C18 P1H 41 P1H N7 N7 N 0 1 N N N -3.169 -8.168 37.763 -1.139 4.880 -3.606 N7 P1H 42 P1H O14 O14 O 0 1 N N N -4.418 -6.099 37.212 -0.546 2.667 -3.895 O14 P1H 43 P1H C16 C16 C 0 1 N N N -4.416 -6.776 34.306 0.229 2.666 -1.192 C16 P1H 44 P1H C22 C22 C 0 1 N N N -4.162 -10.146 35.494 -2.934 4.043 -1.005 C22 P1H 45 P1H O15 O15 O 0 1 N N N -5.556 -9.949 35.607 -3.271 2.891 -0.752 O15 P1H 46 P1H C25 C25 C 0 1 Y N N -3.657 -11.548 35.691 -3.842 5.089 -1.483 C25 P1H 47 P1H C24 C24 C 0 1 Y N N -2.233 -11.882 35.285 -4.944 4.745 -2.247 C24 P1H 48 P1H C23 C23 C 0 1 Y N N -1.786 -13.299 35.525 -5.772 5.770 -2.674 C23 P1H 49 P1H C26 C26 C 0 1 Y N N -4.754 -12.542 35.962 -3.591 6.414 -1.167 C26 P1H 50 P1H C27 C27 C 0 1 Y N N -4.205 -13.921 36.227 -4.479 7.365 -1.643 C27 P1H 51 P1H N8 N8 N 0 1 Y N N -2.842 -14.220 35.856 -5.568 7.076 -2.391 N8 P1H 52 P1H C29 C29 C 0 1 N N N -5.166 -15.074 36.045 -4.248 8.805 -1.326 C29 P1H 53 P1H C28 C28 C 0 1 N N N -4.597 -16.162 36.957 -3.381 9.497 -2.389 C28 P1H 54 P1H C30 C30 C 0 1 N N N -4.207 -15.566 38.320 -3.176 10.972 -2.082 C30 P1H 55 P1H HO8 HO8 H 0 1 N N N -4.962 -4.771 34.776 0.799 0.566 -5.457 HO8 P1H 56 P1H H11 1H1 H 0 1 N N N -9.721 -1.045 34.123 2.376 -3.461 -3.325 H11 P1H 57 P1H H12A 2H1 H 0 0 N N N -8.839 -2.099 33.125 1.093 -4.072 -4.401 H12A P1H 58 P1H H2 H2 H 0 1 N N N -7.995 -0.019 31.801 2.393 -6.186 -4.703 H2 P1H 59 P1H H3 H3 H 0 1 N N N -9.239 1.345 34.073 1.738 -5.345 -1.830 H3 P1H 60 P1H HO5 HO5 H 0 1 N N N -8.239 2.934 33.181 0.379 -7.375 -2.415 HO5 P1H 61 P1H H4 H4 H 0 1 N N N -11.550 1.065 33.080 2.628 -7.449 -1.084 H4 P1H 62 P1H HO6 HO6 H 0 1 N N N -11.240 3.113 33.560 1.830 -8.914 -2.398 HO6 P1H 63 P1H H5 H5 H 0 1 N N N -10.097 1.604 30.381 4.786 -7.421 -2.945 H5 P1H 64 P1H H9 H9 H 0 1 N N N -12.117 3.034 26.426 7.460 -9.424 0.198 H9 P1H 65 P1H HN31 1HN3 H 0 0 N N N -16.395 1.111 29.094 6.987 -5.106 2.965 HN31 P1H 66 P1H HN32 2HN3 H 0 0 N N N -16.457 1.924 27.679 8.584 -5.201 2.272 HN32 P1H 67 P1H H61 1H6 H 0 1 N N N -13.112 0.328 32.313 4.135 -4.121 -1.273 H61 P1H 68 P1H HO1 HO1 H 0 1 N N N -8.530 -1.009 37.213 0.749 -1.303 -6.599 HO1 P1H 69 P1H H111 1H11 H 0 0 N N N -4.268 -2.702 32.460 1.229 -0.035 -2.051 H111 P1H 70 P1H H112 2H11 H 0 0 N N N -5.766 -2.175 31.616 2.428 -1.352 -2.133 H112 P1H 71 P1H H12 H12 H 0 1 N N N -5.082 -3.885 30.367 3.804 -0.140 -0.410 H12 P1H 72 P1H H13 H13 H 0 1 N N N -7.447 -4.421 31.743 1.675 -1.764 0.276 H13 P1H 73 P1H HO12 HO12 H 0 0 N N N -6.826 -4.846 29.465 3.085 -1.713 1.786 HO12 P1H 74 P1H H14 H14 H 0 1 N N N -6.430 -6.069 33.370 -0.000 0.004 -0.000 H14 P1H 75 P1H HO13 HO13 H 0 0 N N N -7.374 -7.242 31.034 -0.822 0.044 1.916 HO13 P1H 76 P1H H15 H15 H 0 1 N N N -4.739 -7.062 30.959 1.772 1.885 1.636 H15 P1H 77 P1H H21 H21 H 0 1 N N N -3.484 -8.652 31.388 -0.065 3.164 2.099 H21 P1H 78 P1H H20 H20 H 0 1 N N N -2.160 -10.068 33.208 -1.726 4.823 1.385 H20 P1H 79 P1H H19 H19 H 0 1 N N N -2.303 -9.181 35.498 -1.360 5.472 -1.086 H19 P1H 80 P1H HN71 1HN7 H 0 0 N N N -2.725 -8.912 37.263 -1.241 5.033 -4.604 HN71 P1H 81 P1H HN72 2HN7 H 0 0 N N N -3.123 -8.012 38.750 -1.315 5.653 -2.973 HN72 P1H 82 P1H H161 1H16 H 0 0 N N N -4.055 -5.739 34.364 0.844 2.019 -1.807 H161 P1H 83 P1H H24 H24 H 0 1 N N N -1.577 -11.144 34.848 -5.164 3.715 -2.508 H24 P1H 84 P1H H231 1H23 H 0 0 N N N -1.305 -13.659 34.603 -6.651 5.561 -3.275 H231 P1H 85 P1H H261 1H26 H 0 0 N N N -5.320 -12.211 36.846 -2.731 6.701 -0.569 H261 P1H 86 P1H H291 1H29 H 0 0 N N N -6.189 -14.796 36.339 -5.209 9.340 -1.240 H291 P1H 87 P1H H292 2H29 H 0 0 N N N -5.249 -15.398 34.997 -3.765 8.911 -0.341 H292 P1H 88 P1H H281 1H28 H 0 0 N N N -5.358 -16.942 37.108 -2.404 9.004 -2.451 H281 P1H 89 P1H H282 2H28 H 0 0 N N N -3.702 -16.593 36.485 -3.850 9.397 -3.375 H282 P1H 90 P1H H301 1H30 H 0 0 N N N -4.114 -16.374 39.061 -4.133 11.503 -2.048 H301 P1H 91 P1H H302 2H30 H 0 0 N N N -3.245 -15.040 38.228 -2.673 11.106 -1.119 H302 P1H 92 P1H H303 3H30 H 0 0 N N N -4.983 -14.858 38.646 -2.557 11.437 -2.856 H303 P1H 93 # # 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 P1H O9 P2 DOUB N N 1 P1H P2 O10 SING N N 2 P1H P2 O8 SING N N 3 P1H P2 O7 SING N N 4 P1H O8 HO8 SING N N 5 P1H O7 P1 SING N N 6 P1H P1 O3 SING N N 7 P1H P1 O2 DOUB N N 8 P1H P1 O1 SING N N 9 P1H O3 C1 SING N N 10 P1H C1 C2 SING N N 11 P1H C1 H11 SING N N 12 P1H C1 H12A SING N N 13 P1H C2 O4 SING N N 14 P1H C2 C3 SING N N 15 P1H C2 H2 SING N N 16 P1H C3 O5 SING N N 17 P1H C3 C4 SING N N 18 P1H C3 H3 SING N N 19 P1H O5 HO5 SING N N 20 P1H C4 C5 SING N N 21 P1H C4 O6 SING N N 22 P1H C4 H4 SING N N 23 P1H O6 HO6 SING N N 24 P1H C5 N1 SING N N 25 P1H C5 O4 SING N N 26 P1H C5 H5 SING N N 27 P1H N1 C10 SING Y N 28 P1H N1 C6 SING Y N 29 P1H C10 N5 SING Y N 30 P1H C10 C7 DOUB Y N 31 P1H N5 C9 DOUB Y N 32 P1H C9 N4 SING Y N 33 P1H C9 H9 SING N N 34 P1H N4 C8 DOUB Y N 35 P1H C8 N3 SING N N 36 P1H C8 C7 SING Y N 37 P1H N3 HN31 SING N N 38 P1H N3 HN32 SING N N 39 P1H C7 N2 SING Y N 40 P1H N2 C6 DOUB Y N 41 P1H C6 H61 SING N N 42 P1H O1 HO1 SING N N 43 P1H O10 C11 SING N N 44 P1H C11 C12 SING N N 45 P1H C11 H111 SING N N 46 P1H C11 H112 SING N N 47 P1H C12 C13 SING N N 48 P1H C12 O11 SING N N 49 P1H C12 H12 SING N N 50 P1H C13 O12 SING N N 51 P1H C13 C14 SING N N 52 P1H C13 H13 SING N N 53 P1H O12 HO12 SING N N 54 P1H C14 C15 SING N N 55 P1H C14 O13 SING N N 56 P1H C14 H14 SING N N 57 P1H O13 HO13 SING N N 58 P1H C15 O11 SING N N 59 P1H C15 N6 SING N N 60 P1H C15 H15 SING N N 61 P1H N6 C21 SING N N 62 P1H N6 C16 SING N N 63 P1H C21 C20 DOUB N N 64 P1H C21 H21 SING N N 65 P1H C20 C19 SING N N 66 P1H C20 H20 SING N N 67 P1H C19 C17 SING N N 68 P1H C19 C22 SING N N 69 P1H C19 H19 SING N N 70 P1H C17 C16 DOUB N N 71 P1H C17 C18 SING N N 72 P1H C18 O14 DOUB N N 73 P1H C18 N7 SING N N 74 P1H N7 HN71 SING N N 75 P1H N7 HN72 SING N N 76 P1H C16 H161 SING N N 77 P1H C22 O15 DOUB N N 78 P1H C22 C25 SING N N 79 P1H C25 C24 DOUB Y N 80 P1H C25 C26 SING Y N 81 P1H C24 C23 SING Y N 82 P1H C24 H24 SING N N 83 P1H C23 N8 DOUB Y N 84 P1H C23 H231 SING N N 85 P1H C26 C27 DOUB Y N 86 P1H C26 H261 SING N N 87 P1H C27 N8 SING Y N 88 P1H C27 C29 SING N N 89 P1H C29 C28 SING N N 90 P1H C29 H291 SING N N 91 P1H C29 H292 SING N N 92 P1H C28 C30 SING N N 93 P1H C28 H281 SING N N 94 P1H C28 H282 SING N N 95 P1H C30 H301 SING N N 96 P1H C30 H302 SING N N 97 P1H C30 H303 SING N N 98 # # 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 P1H SMILES_CANONICAL CACTVS 3.341 "CCCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(N)=O)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O" P1H SMILES CACTVS 3.341 "CCCc1cc(ccn1)C(=O)[CH]2C=CN(C=C2C(N)=O)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O" P1H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCc1cc(ccn1)C(=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)O)O)O)O" P1H SMILES "OpenEye OEToolkits" 1.5.0 "CCCc1cc(ccn1)C(=O)C2C=CN(C=C2C(=O)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O" P1H InChI InChI 1.03 "InChI=1S/C30H38N8O15P2/c1-2-3-15-8-14(4-6-33-15)21(39)16-5-7-37(9-17(16)27(32)44)29-24(42)22(40)18(51-29)10-49-54(45,46)53-55(47,48)50-11-19-23(41)25(43)30(52-19)38-13-36-20-26(31)34-12-35-28(20)38/h4-9,12-13,16,18-19,22-25,29-30,40-43H,2-3,10-11H2,1H3,(H2,32,44)(H,45,46)(H,47,48)(H2,31,34,35)/t16-,18+,19+,22+,23+,24+,25+,29+,30+/m0/s1" P1H InChIKey InChI 1.03 INZZWAGIWIYXKO-NNTKUHMYSA-N # _pdbx_chem_comp_identifier.comp_id P1H _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-(2-propylpyridin-4-yl)carbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-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 P1H "Create component" 2006-11-10 RCSB P1H "Modify descriptor" 2011-06-04 RCSB P1H "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P1H _pdbx_chem_comp_synonyms.name "2-PROPYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##