data_LRP # _chem_comp.id LRP _chem_comp.name "2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(R)-({(2R,3R,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-3-hydroxy-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H36 N10 O17 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-03-13 _chem_comp.pdbx_modified_date 2019-04-26 _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 829.521 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LRP _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 6O7Z _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 LRP N1 N1 N 0 1 Y N N -35.073 -11.083 8.923 -7.545 -1.452 2.101 N1 LRP 1 LRP C2 C1 C 0 1 N N N -34.550 -10.682 4.022 -8.478 -1.058 -3.662 C2 LRP 2 LRP N3 N2 N 0 1 Y N N -33.577 -13.643 11.235 -8.191 -4.922 1.087 N3 LRP 3 LRP C4 C2 C 0 1 Y N N -34.587 -11.100 7.705 -6.923 -0.654 1.282 C4 LRP 4 LRP C5 C3 C 0 1 Y N N -33.467 -12.691 8.709 -7.080 -2.601 0.259 C5 LRP 5 LRP C6 C4 C 0 1 Y N N -34.369 -12.087 9.574 -7.675 -2.673 1.530 C6 LRP 6 LRP O2 O1 O 0 1 N N N -31.647 -12.906 6.525 -5.115 0.376 -0.637 O2 LRP 7 LRP N4 N3 N 0 1 Y N N -32.644 -13.709 9.001 -7.076 -3.683 -0.514 N4 LRP 8 LRP O16 O2 O 0 1 N N N -27.705 -13.188 8.752 -2.419 4.889 -1.533 O16 LRP 9 LRP P P1 P 0 1 N N N -28.506 -14.280 8.146 -2.536 3.957 -0.389 P LRP 10 LRP O15 O3 O 0 1 N N N -29.640 -14.839 8.915 -3.422 4.638 0.770 O15 LRP 11 LRP O3 O4 O 0 1 N N N -29.058 -13.862 6.698 -3.243 2.595 -0.875 O3 LRP 12 LRP C12 C5 C 0 1 N N N -29.283 -12.487 6.313 -4.514 2.569 -1.529 C12 LRP 13 LRP C11 C6 C 0 1 N N R -30.634 -12.364 5.650 -4.890 1.122 -1.853 C11 LRP 14 LRP C3 C7 C 0 1 N N R -32.899 -12.302 6.244 -5.916 -0.760 -1.030 C3 LRP 15 LRP N N4 N 0 1 Y N N -33.610 -12.041 7.503 -6.615 -1.317 0.131 N LRP 16 LRP C10 C8 C 0 1 Y N N -32.772 -14.114 10.271 -7.621 -4.807 -0.098 C10 LRP 17 LRP C7 C9 C 0 1 Y N N -34.393 -12.616 10.919 -8.243 -3.895 1.929 C7 LRP 18 LRP N2 N5 N 0 1 N N N -35.167 -12.146 11.994 -8.844 -4.025 3.169 N2 LRP 19 LRP C9 C10 C 0 1 N N N -35.299 -12.893 13.237 -9.363 -5.386 3.362 C9 LRP 20 LRP C8 C11 C 0 1 N N N -36.061 -11.000 11.906 -7.913 -3.659 4.245 C8 LRP 21 LRP C1 C12 C 0 1 N N R -32.621 -11.047 5.404 -6.931 -0.194 -2.048 C1 LRP 22 LRP O1 O5 O 0 1 N N N -33.221 -11.189 4.121 -7.169 -1.137 -3.095 O1 LRP 23 LRP C C13 C 0 1 N N R -31.095 -10.938 5.362 -6.241 1.072 -2.602 C LRP 24 LRP O O6 O 0 1 N N N -30.589 -10.471 4.116 -6.029 0.951 -4.010 O LRP 25 LRP O4 O7 O 0 1 N N N -27.499 -15.463 7.757 -1.068 3.625 0.184 O4 LRP 26 LRP P1 P2 P 0 1 N N N -27.575 -16.951 7.188 0.228 4.517 0.525 P1 LRP 27 LRP O14 O8 O 0 1 N N N -26.357 -17.372 6.491 0.030 5.224 1.958 O14 LRP 28 LRP O13 O9 O 0 1 N N N -28.871 -17.073 6.386 0.402 5.553 -0.516 O13 LRP 29 LRP O5 O10 O 0 1 N N N -27.737 -17.813 8.517 1.532 3.574 0.568 O5 LRP 30 LRP P2 P3 P 0 1 N N N -26.949 -19.086 9.059 3.117 3.856 0.546 P2 LRP 31 LRP O12 O11 O 0 1 N N N -27.869 -20.022 9.757 3.570 4.262 -0.945 O12 LRP 32 LRP O6 O12 O 0 1 N N N -26.294 -19.735 7.846 3.434 4.963 1.476 O6 LRP 33 LRP O7 O13 O 0 1 N N N -25.677 -18.535 10.011 3.905 2.529 1.004 O7 LRP 34 LRP C13 C14 C 0 1 N N N -25.121 -17.225 9.752 5.322 2.489 1.187 C13 LRP 35 LRP C14 C15 C 0 1 N N R -23.615 -17.225 9.889 5.740 1.083 1.621 C14 LRP 36 LRP C23 C16 C 0 1 N N S -22.928 -15.912 9.518 7.257 1.038 1.909 C23 LRP 37 LRP O11 O14 O 0 1 N N N -21.827 -15.650 10.380 7.504 1.153 3.312 O11 LRP 38 LRP C22 C17 C 0 1 N N R -22.515 -16.143 8.061 7.697 -0.350 1.393 C22 LRP 39 LRP O10 O15 O 0 1 N N N -21.380 -15.375 7.682 8.229 -1.137 2.461 O10 LRP 40 LRP C15 C18 C 0 1 N N R -22.182 -17.637 8.065 6.393 -0.980 0.855 C15 LRP 41 LRP O8 O16 O 0 1 N N N -23.026 -18.233 9.036 5.539 0.143 0.543 O8 LRP 42 LRP N5 N6 N 0 1 Y N N -22.413 -18.302 6.757 6.666 -1.764 -0.352 N5 LRP 43 LRP C18 C19 C 0 1 Y N N -21.637 -18.193 5.621 7.086 -3.066 -0.394 C18 LRP 44 LRP N9 N7 N 0 1 N N N -20.532 -17.423 5.482 7.365 -3.987 0.536 N9 LRP 45 LRP C21 C20 C 0 1 N N N -20.017 -17.467 4.254 7.759 -5.195 0.200 C21 LRP 46 LRP N8 N8 N 0 1 N N N -18.951 -16.719 3.958 8.033 -6.106 1.189 N8 LRP 47 LRP N7 N9 N 0 1 N N N -20.535 -18.234 3.241 7.902 -5.569 -1.103 N7 LRP 48 LRP C20 C21 C 0 1 N N N -21.662 -19.038 3.329 7.638 -4.694 -2.097 C20 LRP 49 LRP O9 O17 O 0 1 N N N -22.061 -19.669 2.354 7.763 -5.019 -3.266 O9 LRP 50 LRP C19 C22 C 0 1 Y N N -22.227 -18.974 4.640 7.214 -3.390 -1.750 C19 LRP 51 LRP N6 N10 N 1 1 Y N N -23.361 -19.524 5.221 6.872 -2.287 -2.460 N6 LRP 52 LRP C17 C23 C 0 1 N N N -24.353 -20.384 4.564 6.864 -2.190 -3.922 C17 LRP 53 LRP C16 C24 C 0 1 Y N N -23.438 -19.111 6.475 6.543 -1.332 -1.641 C16 LRP 54 LRP H1 H1 H 0 1 N N N -34.927 -10.836 3.000 -8.579 -1.806 -4.449 H1 LRP 55 LRP H2 H2 H 0 1 N N N -35.198 -11.212 4.735 -9.222 -1.244 -2.887 H2 LRP 56 LRP H3 H3 H 0 1 N N N -34.550 -9.607 4.255 -8.633 -0.065 -4.082 H3 LRP 57 LRP H4 H4 H 0 1 N N N -34.927 -10.431 6.928 -6.686 0.380 1.484 H4 LRP 58 LRP H5 H5 H 0 1 N N N -29.707 -14.393 9.751 -3.540 4.083 1.553 H5 LRP 59 LRP H6 H6 H 0 1 N N N -28.499 -12.170 5.609 -5.269 3.002 -0.873 H6 LRP 60 LRP H7 H7 H 0 1 N N N -29.254 -11.847 7.207 -4.460 3.146 -2.452 H7 LRP 61 LRP H8 H8 H 0 1 N N N -30.619 -12.927 4.705 -4.108 0.651 -2.448 H8 LRP 62 LRP H9 H9 H 0 1 N N N -33.505 -12.988 5.634 -5.292 -1.521 -1.497 H9 LRP 63 LRP H10 H10 H 0 1 N N N -32.136 -14.938 10.560 -7.599 -5.667 -0.751 H10 LRP 64 LRP H11 H11 H 0 1 N N N -35.947 -12.339 13.932 -8.543 -6.101 3.293 H11 LRP 65 LRP H12 H12 H 0 1 N N N -35.743 -13.877 13.028 -9.829 -5.461 4.344 H12 LRP 66 LRP H13 H13 H 0 1 N N N -34.306 -13.028 13.691 -10.102 -5.606 2.591 H13 LRP 67 LRP H14 H14 H 0 1 N N N -36.548 -10.839 12.879 -7.598 -2.624 4.116 H14 LRP 68 LRP H15 H15 H 0 1 N N N -35.483 -10.105 11.632 -8.411 -3.771 5.208 H15 LRP 69 LRP H16 H16 H 0 1 N N N -36.827 -11.191 11.140 -7.041 -4.312 4.209 H16 LRP 70 LRP H17 H17 H 0 1 N N N -33.029 -10.169 5.926 -7.865 0.067 -1.551 H17 LRP 71 LRP H18 H18 H 0 1 N N N -30.762 -10.283 6.180 -6.834 1.959 -2.379 H18 LRP 72 LRP H19 H19 H 0 1 N N N -29.641 -10.426 4.155 -5.598 1.719 -4.410 H19 LRP 73 LRP H20 H20 H 0 1 N N N -26.578 -17.666 5.615 -0.090 4.603 2.690 H20 LRP 74 LRP H21 H21 H 0 1 N N N -27.872 -20.858 9.306 3.392 3.581 -1.609 H21 LRP 75 LRP H22 H22 H 0 1 N N N -25.545 -16.508 10.471 5.817 2.742 0.250 H22 LRP 76 LRP H23 H23 H 0 1 N N N -25.387 -16.920 8.729 5.609 3.207 1.955 H23 LRP 77 LRP H24 H24 H 0 1 N N N -23.367 -17.453 10.936 5.177 0.776 2.503 H24 LRP 78 LRP H25 H25 H 0 1 N N N -23.661 -15.093 9.561 7.773 1.831 1.366 H25 LRP 79 LRP H26 H26 H 0 1 N N N -22.143 -15.516 11.266 8.441 1.130 3.550 H26 LRP 80 LRP H27 H27 H 0 1 N N N -23.370 -15.952 7.396 8.429 -0.245 0.593 H27 LRP 81 LRP H28 H28 H 0 1 N N N -21.606 -14.452 7.685 9.049 -0.787 2.837 H28 LRP 82 LRP H29 H29 H 0 1 N N N -21.127 -17.761 8.352 5.931 -1.606 1.618 H29 LRP 83 LRP H30 H30 H 0 1 N N N -18.544 -16.130 4.656 7.936 -5.854 2.121 H30 LRP 84 LRP H31 H31 H 0 1 N N N -18.560 -16.748 3.038 8.325 -7.001 0.957 H31 LRP 85 LRP H32 H32 H 0 1 N N N -20.058 -18.211 2.362 8.194 -6.469 -1.317 H32 LRP 86 LRP H33 H33 H 0 1 N N N -25.136 -20.659 5.286 5.884 -2.480 -4.300 H33 LRP 87 LRP H34 H34 H 0 1 N N N -24.806 -19.843 3.721 7.080 -1.164 -4.219 H34 LRP 88 LRP H35 H35 H 0 1 N N N -23.860 -21.295 4.193 7.624 -2.854 -4.334 H35 LRP 89 LRP H36 H36 H 0 1 N N N -24.217 -19.388 7.170 6.228 -0.342 -1.936 H36 LRP 90 # # 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 LRP O9 C20 DOUB N N 1 LRP N7 C20 SING N N 2 LRP N7 C21 SING N N 3 LRP C20 C19 SING N N 4 LRP N8 C21 SING N N 5 LRP C2 O1 SING N N 6 LRP O C SING N N 7 LRP O1 C1 SING N N 8 LRP C21 N9 DOUB N N 9 LRP C17 N6 SING N N 10 LRP C19 N6 SING Y N 11 LRP C19 C18 DOUB Y N 12 LRP N6 C16 DOUB Y N 13 LRP C C1 SING N N 14 LRP C C11 SING N N 15 LRP C1 C3 SING N N 16 LRP N9 C18 SING N N 17 LRP C18 N5 SING Y N 18 LRP C11 C12 SING N N 19 LRP C11 O2 SING N N 20 LRP C3 O2 SING N N 21 LRP C3 N SING N N 22 LRP C12 O3 SING N N 23 LRP O13 P1 DOUB N N 24 LRP C16 N5 SING Y N 25 LRP O14 P1 SING N N 26 LRP O3 P SING N N 27 LRP N5 C15 SING N N 28 LRP P1 O4 SING N N 29 LRP P1 O5 SING N N 30 LRP N C4 SING Y N 31 LRP N C5 SING Y N 32 LRP O10 C22 SING N N 33 LRP C4 N1 DOUB Y N 34 LRP O4 P SING N N 35 LRP O6 P2 DOUB N N 36 LRP C22 C15 SING N N 37 LRP C22 C23 SING N N 38 LRP C15 O8 SING N N 39 LRP P O16 DOUB N N 40 LRP P O15 SING N N 41 LRP O5 P2 SING N N 42 LRP C5 N4 DOUB Y N 43 LRP C5 C6 SING Y N 44 LRP N1 C6 SING Y N 45 LRP N4 C10 SING Y N 46 LRP O8 C14 SING N N 47 LRP P2 O12 SING N N 48 LRP P2 O7 SING N N 49 LRP C23 C14 SING N N 50 LRP C23 O11 SING N N 51 LRP C6 C7 DOUB Y N 52 LRP C13 C14 SING N N 53 LRP C13 O7 SING N N 54 LRP C10 N3 DOUB Y N 55 LRP C7 N3 SING Y N 56 LRP C7 N2 SING N N 57 LRP C8 N2 SING N N 58 LRP N2 C9 SING N N 59 LRP C2 H1 SING N N 60 LRP C2 H2 SING N N 61 LRP C2 H3 SING N N 62 LRP C4 H4 SING N N 63 LRP O15 H5 SING N N 64 LRP C12 H6 SING N N 65 LRP C12 H7 SING N N 66 LRP C11 H8 SING N N 67 LRP C3 H9 SING N N 68 LRP C10 H10 SING N N 69 LRP C9 H11 SING N N 70 LRP C9 H12 SING N N 71 LRP C9 H13 SING N N 72 LRP C8 H14 SING N N 73 LRP C8 H15 SING N N 74 LRP C8 H16 SING N N 75 LRP C1 H17 SING N N 76 LRP C H18 SING N N 77 LRP O H19 SING N N 78 LRP O14 H20 SING N N 79 LRP O12 H21 SING N N 80 LRP C13 H22 SING N N 81 LRP C13 H23 SING N N 82 LRP C14 H24 SING N N 83 LRP C23 H25 SING N N 84 LRP O11 H26 SING N N 85 LRP C22 H27 SING N N 86 LRP O10 H28 SING N N 87 LRP C15 H29 SING N N 88 LRP N8 H30 SING N N 89 LRP N8 H31 SING N N 90 LRP N7 H32 SING N N 91 LRP C17 H33 SING N N 92 LRP C17 H34 SING N N 93 LRP C17 H35 SING N N 94 LRP C16 H36 SING N N 95 # # 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 LRP SMILES ACDLabs 12.01 "n2c1c(ncnc1N(C)C)n(c2)C6OC(COP(=O)(O)OP(OP(O)(OCC3C(O)C(C(O3)n5c4N=C(N)NC(c4[n+](c5)C)=O)O)=O)(O)=O)C(C6OC)O" LRP InChI InChI 1.03 "InChI=1S/C24H35N10O17P3/c1-31(2)18-12-19(27-7-26-18)33(8-28-12)23-17(45-4)15(36)11(49-23)6-47-53(41,42)51-54(43,44)50-52(39,40)46-5-10-14(35)16(37)22(48-10)34-9-32(3)13-20(34)29-24(25)30-21(13)38/h7-11,14-17,22-23,35-37H,5-6H2,1-4H3,(H5-,25,29,30,38,39,40,41,42,43,44)/p+1/t10-,11-,14-,15-,16-,17-,22-,23-/m1/s1" LRP InChIKey InChI 1.03 WWIREDRDOBXWDG-FRZFILDFSA-O LRP SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c[n+](C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6c(ncnc56)N(C)C" LRP SMILES CACTVS 3.385 "CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3c[n+](C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6c(ncnc56)N(C)C" LRP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N(C)C)OC)O)O)O" LRP SMILES "OpenEye OEToolkits" 2.0.7 "C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N(C)C)OC)O)O)O" # # 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 LRP "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(R)-({(2R,3R,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-3-hydroxy-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium (non-preferred name)" LRP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{R},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-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 LRP "Create component" 2019-03-13 RCSB LRP "Modify name" 2019-04-25 RCSB LRP "Initial release" 2019-05-01 RCSB ##