data_DX0 # _chem_comp.id DX0 _chem_comp.name Steviolmonoside _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H40 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-17 _chem_comp.pdbx_modified_date 2022-08-22 _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 480.591 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DX0 _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 6KVK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 DX0 C4 C1 C 0 1 N N R -24.377 11.079 -6.175 4.592 -1.759 -0.092 C4 DX0 1 DX0 C5 C2 C 0 1 N N S -25.097 9.926 -6.892 3.202 -1.650 -0.725 C5 DX0 2 DX0 C6 C3 C 0 1 N N N -24.043 9.005 -7.527 3.208 -2.342 -2.090 C6 DX0 3 DX0 C3 C4 C 0 1 N N R -25.427 11.896 -5.458 4.594 -1.013 1.246 C3 DX0 4 DX0 CAT C5 C 0 1 N N N -30.401 12.939 -9.334 1.335 4.408 -0.985 CAT DX0 5 DX0 CAR C6 C 0 1 N N N -29.728 11.899 -9.841 0.579 3.457 -0.452 CAR DX0 6 DX0 CAS C7 C 0 1 N N N -30.350 10.923 -10.656 -0.783 3.550 -0.008 CAS DX0 7 DX0 CAI C8 C 0 1 N N R -29.164 10.152 -11.215 -1.256 2.105 0.323 CAI DX0 8 DX0 CAN C9 C 0 1 N N N -28.300 10.110 -9.927 0.065 1.448 0.800 CAN DX0 9 DX0 CAH C10 C 0 1 N N N -29.575 8.762 -11.666 -2.268 2.144 1.528 CAH DX0 10 DX0 CAG C11 C 0 1 N N N -28.387 8.036 -12.318 -2.878 0.743 1.673 CAG DX0 11 DX0 CAD C12 C 0 1 N N S -27.957 8.818 -13.565 -3.566 0.318 0.346 CAD DX0 12 DX0 CAC C13 C 0 1 N N R -26.990 7.996 -14.463 -4.553 -0.818 0.535 CAC DX0 13 DX0 CAL C14 C 0 1 N N N -27.756 6.750 -14.930 -5.722 -0.326 1.459 CAL DX0 14 DX0 CAK C15 C 0 1 N N N -25.693 7.506 -13.778 -3.901 -2.025 1.265 CAK DX0 15 DX0 OBH O1 O 0 1 N N N -24.678 7.399 -14.516 -2.742 -1.972 1.602 OBH DX0 16 DX0 OBG O2 O 0 1 N N N -25.755 7.197 -12.561 -4.624 -3.126 1.520 OBG DX0 17 DX0 CAB C16 C 0 1 N N N -26.612 8.865 -15.685 -5.119 -1.295 -0.794 CAB DX0 18 DX0 CAA C17 C 0 1 N N N -25.982 10.180 -15.236 -4.153 -1.417 -1.912 CAA DX0 19 DX0 CAF C18 C 0 1 N N N -27.001 10.967 -14.427 -3.320 -0.148 -2.038 CAF DX0 20 DX0 CAE C19 C 0 1 N N S -27.395 10.187 -13.158 -2.485 0.108 -0.738 CAE DX0 21 DX0 CAM C20 C 0 1 N N N -26.167 10.046 -12.257 -1.490 -0.960 -0.490 CAM DX0 22 DX0 CAJ C21 C 0 1 N N R -28.541 10.947 -12.427 -1.809 1.482 -0.886 CAJ DX0 23 DX0 CAQ C22 C 0 1 N N N -28.110 12.360 -11.992 -0.725 1.465 -2.006 CAQ DX0 24 DX0 CAP C23 C 0 1 N N N -27.460 12.371 -10.588 0.718 1.149 -1.541 CAP DX0 25 DX0 CAO C24 C 0 1 N N S -28.348 11.604 -9.598 1.042 1.986 -0.279 CAO DX0 26 DX0 O1 O3 O 0 1 N N N -27.991 11.976 -8.214 2.432 1.817 0.056 O1 DX0 27 DX0 C1 C25 C 0 1 N N R -27.017 11.358 -7.297 2.803 0.465 0.332 C1 DX0 28 DX0 O5 O4 O 0 1 N N N -26.002 10.496 -7.871 2.863 -0.272 -0.891 O5 DX0 29 DX0 O6 O5 O 0 1 N N N -24.526 8.395 -8.734 1.885 -2.342 -2.630 O6 DX0 30 DX0 O4 O6 O 0 1 N N N -23.398 10.567 -5.270 4.910 -3.135 0.128 O4 DX0 31 DX0 O3 O7 O 0 1 N N N -24.822 12.940 -4.683 5.907 -1.047 1.810 O3 DX0 32 DX0 C2 C26 C 0 1 N N S -26.316 12.489 -6.554 4.177 0.441 1.008 C2 DX0 33 DX0 O2 O8 O 0 1 N N N -27.279 13.399 -5.997 4.105 1.128 2.259 O2 DX0 34 DX0 H1 H1 H 0 1 N N N -23.892 11.712 -6.933 5.332 -1.316 -0.758 H1 DX0 35 DX0 H2 H2 H 0 1 N N N -25.666 9.349 -6.148 2.469 -2.130 -0.078 H2 DX0 36 DX0 H3 H3 H 0 1 N N N -23.782 8.214 -6.808 3.876 -1.807 -2.766 H3 DX0 37 DX0 H4 H4 H 0 1 N N N -23.147 9.598 -7.762 3.554 -3.369 -1.975 H4 DX0 38 DX0 H5 H5 H 0 1 N N N -26.031 11.237 -4.817 3.891 -1.489 1.930 H5 DX0 39 DX0 H6 H6 H 0 1 N N N -29.901 13.640 -8.682 2.359 4.196 -1.253 H6 DX0 40 DX0 H7 H7 H 0 1 N N N -31.444 13.077 -9.577 0.926 5.393 -1.150 H7 DX0 41 DX0 H8 H8 H 0 1 N N N -30.934 11.392 -11.462 -0.882 4.196 0.937 H8 DX0 42 DX0 H9 H9 H 0 1 N N N -31.005 10.268 -10.062 -1.476 3.924 -0.733 H9 DX0 43 DX0 H10 H10 H 0 1 N N N -28.756 9.494 -9.138 0.376 1.834 1.818 H10 DX0 44 DX0 H11 H11 H 0 1 N N N -27.276 9.758 -10.122 0.029 0.422 0.890 H11 DX0 45 DX0 H12 H12 H 0 1 N N N -30.394 8.845 -12.396 -1.777 2.385 2.382 H12 DX0 46 DX0 H13 H13 H 0 1 N N N -29.918 8.185 -10.795 -3.121 2.808 1.205 H13 DX0 47 DX0 H14 H14 H 0 1 N N N -28.688 7.018 -12.605 -2.059 -0.005 1.927 H14 DX0 48 DX0 H15 H15 H 0 1 N N N -27.550 7.984 -11.607 -3.506 0.687 2.504 H15 DX0 49 DX0 H16 H16 H 0 1 N N N -28.864 9.004 -14.159 -4.187 1.185 0.067 H16 DX0 50 DX0 H17 H17 H 0 1 N N N -28.023 6.135 -14.058 -5.318 -0.027 2.427 H17 DX0 51 DX0 H18 H18 H 0 1 N N N -28.672 7.058 -15.455 -6.219 0.525 0.994 H18 DX0 52 DX0 H19 H19 H 0 1 N N N -27.122 6.164 -15.612 -6.439 -1.134 1.599 H19 DX0 53 DX0 H20 H20 H 0 1 N N N -24.912 6.866 -12.275 -4.175 -3.851 1.976 H20 DX0 54 DX0 H21 H21 H 0 1 N N N -27.519 9.080 -16.270 -5.717 -2.155 -0.627 H21 DX0 55 DX0 H22 H22 H 0 1 N N N -25.894 8.315 -16.311 -5.852 -0.463 -1.115 H22 DX0 56 DX0 H23 H23 H 0 1 N N N -25.099 9.972 -14.614 -3.512 -2.257 -1.685 H23 DX0 57 DX0 H24 H24 H 0 1 N N N -25.681 10.764 -16.118 -4.601 -1.624 -2.887 H24 DX0 58 DX0 H25 H25 H 0 1 N N N -26.565 11.935 -14.137 -2.620 -0.251 -2.882 H25 DX0 59 DX0 H26 H26 H 0 1 N N N -27.898 11.138 -15.041 -3.965 0.669 -2.223 H26 DX0 60 DX0 H27 H27 H 0 1 N N N -26.440 9.490 -11.348 -1.984 -1.931 -0.519 H27 DX0 61 DX0 H28 H28 H 0 1 N N N -25.377 9.502 -12.796 -0.717 -0.922 -1.258 H28 DX0 62 DX0 H29 H29 H 0 1 N N N -25.800 11.045 -11.979 -1.035 -0.812 0.490 H29 DX0 63 DX0 H30 H30 H 0 1 N N N -29.350 11.075 -13.161 -2.531 2.141 -1.291 H30 DX0 64 DX0 H31 H31 H 0 1 N N N -27.383 12.748 -12.721 -0.950 0.675 -2.767 H31 DX0 65 DX0 H32 H32 H 0 1 N N N -28.997 13.011 -11.976 -0.714 2.372 -2.543 H32 DX0 66 DX0 H33 H33 H 0 1 N N N -26.471 11.891 -10.639 0.780 0.088 -1.362 H33 DX0 67 DX0 H34 H34 H 0 1 N N N -27.346 13.410 -10.247 1.419 1.387 -2.364 H34 DX0 68 DX0 H35 H35 H 0 1 N N N -27.578 10.776 -6.551 2.064 0.013 0.993 H35 DX0 69 DX0 H36 H36 H 0 1 N N N -23.851 7.834 -9.098 1.813 -2.766 -3.496 H36 DX0 70 DX0 H37 H37 H 0 1 N N N -22.961 11.289 -4.834 5.776 -3.279 0.532 H37 DX0 71 DX0 H38 H38 H 0 1 N N N -24.274 12.557 -4.008 5.982 -0.593 2.660 H38 DX0 72 DX0 H39 H39 H 0 1 N N N -25.673 13.026 -7.267 4.908 0.930 0.365 H39 DX0 73 DX0 H40 H40 H 0 1 N N N -26.827 14.097 -5.538 4.942 1.152 2.743 H40 DX0 74 # 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 DX0 CAB CAA SING N N 1 DX0 CAB CAC SING N N 2 DX0 CAA CAF SING N N 3 DX0 CAL CAC SING N N 4 DX0 OBH CAK DOUB N N 5 DX0 CAC CAK SING N N 6 DX0 CAC CAD SING N N 7 DX0 CAF CAE SING N N 8 DX0 CAK OBG SING N N 9 DX0 CAD CAE SING N N 10 DX0 CAD CAG SING N N 11 DX0 CAE CAJ SING N N 12 DX0 CAE CAM SING N N 13 DX0 CAJ CAQ SING N N 14 DX0 CAJ CAI SING N N 15 DX0 CAG CAH SING N N 16 DX0 CAQ CAP SING N N 17 DX0 CAH CAI SING N N 18 DX0 CAI CAS SING N N 19 DX0 CAI CAN SING N N 20 DX0 CAS CAR SING N N 21 DX0 CAP CAO SING N N 22 DX0 CAN CAO SING N N 23 DX0 CAR CAO SING N N 24 DX0 CAR CAT DOUB N N 25 DX0 CAO O1 SING N N 26 DX0 O6 C6 SING N N 27 DX0 O1 C1 SING N N 28 DX0 O5 C1 SING N N 29 DX0 O5 C5 SING N N 30 DX0 C6 C5 SING N N 31 DX0 C1 C2 SING N N 32 DX0 C5 C4 SING N N 33 DX0 C2 O2 SING N N 34 DX0 C2 C3 SING N N 35 DX0 C4 C3 SING N N 36 DX0 C4 O4 SING N N 37 DX0 C3 O3 SING N N 38 DX0 C4 H1 SING N N 39 DX0 C5 H2 SING N N 40 DX0 C6 H3 SING N N 41 DX0 C6 H4 SING N N 42 DX0 C3 H5 SING N N 43 DX0 CAT H6 SING N N 44 DX0 CAT H7 SING N N 45 DX0 CAS H8 SING N N 46 DX0 CAS H9 SING N N 47 DX0 CAN H10 SING N N 48 DX0 CAN H11 SING N N 49 DX0 CAH H12 SING N N 50 DX0 CAH H13 SING N N 51 DX0 CAG H14 SING N N 52 DX0 CAG H15 SING N N 53 DX0 CAD H16 SING N N 54 DX0 CAL H17 SING N N 55 DX0 CAL H18 SING N N 56 DX0 CAL H19 SING N N 57 DX0 OBG H20 SING N N 58 DX0 CAB H21 SING N N 59 DX0 CAB H22 SING N N 60 DX0 CAA H23 SING N N 61 DX0 CAA H24 SING N N 62 DX0 CAF H25 SING N N 63 DX0 CAF H26 SING N N 64 DX0 CAM H27 SING N N 65 DX0 CAM H28 SING N N 66 DX0 CAM H29 SING N N 67 DX0 CAJ H30 SING N N 68 DX0 CAQ H31 SING N N 69 DX0 CAQ H32 SING N N 70 DX0 CAP H33 SING N N 71 DX0 CAP H34 SING N N 72 DX0 C1 H35 SING N N 73 DX0 O6 H36 SING N N 74 DX0 O4 H37 SING N N 75 DX0 O3 H38 SING N N 76 DX0 C2 H39 SING N N 77 DX0 O2 H40 SING N N 78 # 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 DX0 InChI InChI 1.06 "InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16-,17-,18-,19+,20-,21+,23+,24+,25+,26-/m0/s1" DX0 InChIKey InChI 1.06 QSIDJGUAAUSPMG-BNVBOWSRSA-N DX0 SMILES_CANONICAL CACTVS 3.385 "C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(O)=O" DX0 SMILES CACTVS 3.385 "C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(O)=O" DX0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)(C)C(=O)O" DX0 SMILES "OpenEye OEToolkits" 2.0.7 "CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DX0 "Create component" 2019-09-17 PDBJ DX0 "Initial release" 2019-11-20 RCSB DX0 "Modify descriptor" 2022-08-22 RCSB #