data_9X8 # _chem_comp.id 9X8 _chem_comp.name " thioacetyl-ADP-ribose" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N5 O14 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-22 _chem_comp.pdbx_modified_date 2017-11-24 _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 617.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9X8 _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 5OJN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9X8 C1 C1 C 0 1 Y N N 20.296 31.723 -15.344 6.513 -2.179 0.141 C1 9X8 1 9X8 C2 C2 C 0 1 Y N N 19.375 32.604 -14.927 6.750 -2.865 -1.062 C2 9X8 2 9X8 C3 C3 C 0 1 Y N N 18.880 33.548 -15.762 7.546 -4.022 -1.020 C3 9X8 3 9X8 C4 C4 C 0 1 Y N N 19.869 31.223 -13.324 5.497 -1.158 -1.528 C4 9X8 4 9X8 N1 N1 N 0 1 Y N N 19.333 33.623 -17.005 8.036 -4.412 0.153 N1 9X8 5 9X8 N2 N2 N 0 1 Y N N 20.831 31.761 -16.606 7.042 -2.647 1.267 N2 9X8 6 9X8 C5 C5 C 0 1 N N N 14.038 16.173 -10.992 -7.800 -4.755 -0.735 C5 9X8 7 9X8 C6 C6 C 0 1 N N N 14.170 17.684 -10.700 -7.957 -3.423 -0.048 C6 9X8 8 9X8 S1 S1 S 0 1 N N N 12.817 18.778 -10.683 -9.047 -3.244 1.108 S1 9X8 9 9X8 O1 O1 O 0 1 N N N 15.439 18.067 -10.620 -7.180 -2.386 -0.406 O1 9X8 10 9X8 C7 C7 C 0 1 N N R 15.669 19.449 -10.462 -7.386 -1.133 0.299 C7 9X8 11 9X8 C8 C8 C 0 1 N N R 15.923 20.149 -11.824 -6.916 0.070 -0.563 C8 9X8 12 9X8 O2 O2 O 0 1 N N N 14.957 19.820 -12.921 -7.145 -0.171 -1.953 O2 9X8 13 9X8 C9 C9 C 0 1 N N S 17.069 19.455 -9.692 -6.459 -1.036 1.529 C9 9X8 14 9X8 O3 O3 O 0 1 N N N 17.279 18.350 -8.513 -6.060 -2.346 1.940 O3 9X8 15 9X8 O4 O4 O 0 1 N N N 17.988 19.313 -10.795 -5.307 -0.276 1.145 O4 9X8 16 9X8 C10 C10 C 0 1 N N R 17.272 19.549 -12.123 -5.400 0.089 -0.241 C10 9X8 17 9X8 C11 C11 C 0 1 N N N 18.184 20.269 -13.118 -4.828 1.491 -0.461 C11 9X8 18 9X8 O5 O5 O 0 1 N N N 18.470 21.567 -12.652 -3.412 1.462 -0.272 O5 9X8 19 9X8 P1 P1 P 0 1 N N N 18.588 22.775 -13.548 -2.480 2.766 -0.425 P1 9X8 20 9X8 O6 O6 O 0 1 N N N 19.738 22.615 -14.503 -2.696 3.373 -1.757 O6 9X8 21 9X8 O7 O7 O 0 1 N N N 17.254 23.089 -14.143 -2.859 3.833 0.719 O7 9X8 22 9X8 O8 O8 O 0 1 N N N 18.916 23.882 -12.480 -0.934 2.342 -0.273 O8 9X8 23 9X8 P2 P2 P 0 1 N N N 20.396 24.405 -11.951 0.463 3.066 -0.613 P2 9X8 24 9X8 O9 O9 O 0 1 N N N 21.213 23.166 -11.853 0.419 4.469 -0.142 O9 9X8 25 9X8 O10 O10 O 0 1 N N N 19.991 25.127 -10.721 0.706 3.042 -2.204 O10 9X8 26 9X8 O11 O11 O 0 1 N N N 20.931 25.310 -13.095 1.664 2.290 0.126 O11 9X8 27 9X8 C12 C12 C 0 1 N N N 20.275 26.573 -13.447 3.017 2.749 0.106 C12 9X8 28 9X8 C13 C13 C 0 1 N N R 21.219 27.414 -14.252 3.896 1.782 0.901 C13 9X8 29 9X8 O12 O12 O 0 1 N N N 20.608 28.676 -14.618 4.020 0.524 0.203 O12 9X8 30 9X8 C14 C14 C 0 1 N N S 22.541 27.833 -13.449 5.339 2.323 0.999 C14 9X8 31 9X8 O13 O13 O 0 1 N N N 23.699 27.394 -14.216 5.546 2.974 2.254 O13 9X8 32 9X8 C15 C15 C 0 1 N N R 22.435 29.359 -13.346 6.222 1.060 0.891 C15 9X8 33 9X8 O14 O14 O 0 1 N N N 23.667 29.990 -13.568 7.004 0.893 2.076 O14 9X8 34 9X8 C16 C16 C 0 1 N N R 21.538 29.758 -14.520 5.208 -0.095 0.742 C16 9X8 35 9X8 N3 N3 N 0 1 Y N N 20.623 30.909 -14.366 5.721 -1.107 -0.184 N3 9X8 36 9X8 N4 N4 N 0 1 Y N N 19.131 32.279 -13.639 6.102 -2.190 -2.041 N4 9X8 37 9X8 C17 C17 C 0 1 Y N N 20.318 32.715 -17.451 7.786 -3.733 1.258 C17 9X8 38 9X8 N5 N5 N 0 1 N N N 17.903 34.418 -15.383 7.814 -4.740 -2.172 N5 9X8 39 9X8 H1 H1 H 0 1 N N N 19.857 30.706 -12.376 4.906 -0.447 -2.085 H1 9X8 40 9X8 H2 H2 H 0 1 N N N 12.982 15.926 -11.179 -8.509 -5.467 -0.314 H2 9X8 41 9X8 H3 H3 H 0 1 N N N 14.637 15.917 -11.879 -7.992 -4.638 -1.802 H3 9X8 42 9X8 H4 H4 H 0 1 N N N 14.401 15.599 -10.127 -6.784 -5.123 -0.588 H4 9X8 43 9X8 H7 H7 H 0 1 N N N 14.895 19.967 -9.877 -8.430 -1.021 0.590 H7 9X8 44 9X8 H8 H8 H 0 1 N N N 16.002 21.237 -11.683 -7.397 0.994 -0.243 H8 9X8 45 9X8 H9 H9 H 0 1 N N N 14.110 20.203 -12.723 -8.076 -0.297 -2.182 H9 9X8 46 9X8 H10 H10 H 0 1 N N N 17.193 20.448 -9.235 -6.979 -0.535 2.346 H10 9X8 47 9X8 H11 H11 H 0 1 N N N 16.645 18.500 -7.821 -5.475 -2.355 2.710 H11 9X8 48 9X8 H12 H12 H 0 1 N N N 17.081 18.553 -12.549 -4.873 -0.637 -0.860 H12 9X8 49 9X8 H13 H13 H 0 1 N N N 17.680 20.334 -14.094 -5.053 1.820 -1.475 H13 9X8 50 9X8 H14 H14 H 0 1 N N N 19.122 19.705 -13.227 -5.276 2.182 0.253 H14 9X8 51 9X8 H15 H15 H 0 1 N N N 17.333 23.144 -15.088 -2.741 3.503 1.620 H15 9X8 52 9X8 H16 H16 H 0 1 N N N 20.331 24.672 -9.960 0.747 2.153 -2.582 H16 9X8 53 9X8 H17 H17 H 0 1 N N N 19.996 27.110 -12.529 3.369 2.796 -0.925 H17 9X8 54 9X8 H18 H18 H 0 1 N N N 19.372 26.365 -14.039 3.070 3.741 0.554 H18 9X8 55 9X8 H19 H19 H 0 1 N N N 21.524 26.863 -15.154 3.481 1.625 1.897 H19 9X8 56 9X8 H20 H20 H 0 1 N N N 22.523 27.378 -12.448 5.548 3.006 0.175 H20 9X8 57 9X8 H21 H21 H 0 1 N N N 24.494 27.634 -13.755 6.437 3.333 2.369 H21 9X8 58 9X8 H22 H22 H 0 1 N N N 21.976 29.651 -12.390 6.867 1.118 0.015 H22 9X8 59 9X8 H23 H23 H 0 1 N N N 24.266 29.774 -12.863 7.616 1.622 2.249 H23 9X8 60 9X8 H24 H24 H 0 1 N N N 22.139 29.857 -15.436 4.995 -0.543 1.712 H24 9X8 61 9X8 H25 H25 H 0 1 N N N 20.673 32.771 -18.470 8.204 -4.085 2.190 H25 9X8 62 9X8 H26 H26 H 0 1 N N N 17.669 35.012 -16.152 7.450 -4.446 -3.022 H26 9X8 63 9X8 H27 H27 H 0 1 N N N 17.093 33.906 -15.099 8.365 -5.537 -2.130 H27 9X8 64 # 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 9X8 C17 N1 DOUB Y N 1 9X8 C17 N2 SING Y N 2 9X8 N1 C3 SING Y N 3 9X8 N2 C1 DOUB Y N 4 9X8 C3 N5 SING N N 5 9X8 C3 C2 DOUB Y N 6 9X8 C1 C2 SING Y N 7 9X8 C1 N3 SING Y N 8 9X8 C2 N4 SING Y N 9 9X8 O12 C16 SING N N 10 9X8 O12 C13 SING N N 11 9X8 C16 N3 SING N N 12 9X8 C16 C15 SING N N 13 9X8 O6 P1 DOUB N N 14 9X8 N3 C4 SING Y N 15 9X8 C13 C14 SING N N 16 9X8 C13 C12 SING N N 17 9X8 O13 C14 SING N N 18 9X8 O7 P1 SING N N 19 9X8 N4 C4 DOUB Y N 20 9X8 O14 C15 SING N N 21 9X8 P1 O5 SING N N 22 9X8 P1 O8 SING N N 23 9X8 C14 C15 SING N N 24 9X8 C12 O11 SING N N 25 9X8 C11 O5 SING N N 26 9X8 C11 C10 SING N N 27 9X8 O11 P2 SING N N 28 9X8 O2 C8 SING N N 29 9X8 O8 P2 SING N N 30 9X8 C10 C8 SING N N 31 9X8 C10 O4 SING N N 32 9X8 P2 O9 DOUB N N 33 9X8 P2 O10 SING N N 34 9X8 C8 C7 SING N N 35 9X8 C5 C6 SING N N 36 9X8 O4 C9 SING N N 37 9X8 C6 S1 DOUB N N 38 9X8 C6 O1 SING N N 39 9X8 O1 C7 SING N N 40 9X8 C7 C9 SING N N 41 9X8 C9 O3 SING N N 42 9X8 C4 H1 SING N N 43 9X8 C5 H2 SING N N 44 9X8 C5 H3 SING N N 45 9X8 C5 H4 SING N N 46 9X8 C7 H7 SING N N 47 9X8 C8 H8 SING N N 48 9X8 O2 H9 SING N N 49 9X8 C9 H10 SING N N 50 9X8 O3 H11 SING N N 51 9X8 C10 H12 SING N N 52 9X8 C11 H13 SING N N 53 9X8 C11 H14 SING N N 54 9X8 O7 H15 SING N N 55 9X8 O10 H16 SING N N 56 9X8 C12 H17 SING N N 57 9X8 C12 H18 SING N N 58 9X8 C13 H19 SING N N 59 9X8 C14 H20 SING N N 60 9X8 O13 H21 SING N N 61 9X8 C15 H22 SING N N 62 9X8 O14 H23 SING N N 63 9X8 C16 H24 SING N N 64 9X8 C17 H25 SING N N 65 9X8 N5 H26 SING N N 66 9X8 N5 H27 SING N N 67 # 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 9X8 InChI InChI 1.03 "InChI=1S/C17H25N5O14P2S/c1-6(39)33-13-11(24)8(35-17(13)26)3-32-38(29,30)36-37(27,28)31-2-7-10(23)12(25)16(34-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,23-26H,2-3H2,1H3,(H,27,28)(H,29,30)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1" 9X8 InChIKey InChI 1.03 KCGNVGFYYIVLLI-DLFWLGJNSA-N 9X8 SMILES_CANONICAL CACTVS 3.385 "CC(=S)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O" 9X8 SMILES CACTVS 3.385 "CC(=S)O[CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH]1O" 9X8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=S)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O" 9X8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=S)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)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 9X8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{O}-[(2~{S},3~{R},4~{R},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] ethanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9X8 "Create component" 2017-07-22 EBI 9X8 "Other modification" 2017-07-22 EBI 9X8 "Other modification" 2017-08-04 EBI 9X8 "Initial release" 2017-11-29 RCSB #