data_K0W # _chem_comp.id K0W _chem_comp.name "[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H20 O30 P8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-13 _chem_comp.pdbx_modified_date 2019-08-30 _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 819.995 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0W _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 6REY _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 K0W C1 C1 C 0 1 N N R 222.148 346.484 226.199 0.349 -1.457 -0.260 C1 K0W 1 K0W C2 C2 C 0 1 N N S 220.940 346.150 227.075 1.833 -1.461 0.111 C2 K0W 2 K0W C3 C3 C 0 1 N N S 221.243 346.178 228.581 2.333 -0.020 0.227 C3 K0W 3 K0W C4 C4 C 0 1 N N R 222.024 347.404 229.094 1.538 0.710 1.312 C4 K0W 4 K0W C5 C5 C 0 1 N N R 222.663 348.304 228.029 0.054 0.713 0.941 C5 K0W 5 K0W PA1 P1 P 0 1 N N N 225.527 347.284 225.963 -2.969 -1.391 1.404 PA1 K0W 6 K0W PA2 P2 P 0 1 N N N 219.070 344.399 226.428 3.457 -3.457 -0.609 PA2 K0W 7 K0W PA3 P3 P 0 1 N N N 218.879 347.088 229.594 4.856 0.644 -0.352 PA3 K0W 8 K0W PA4 P4 P 0 1 N N N 223.100 347.193 231.480 2.625 2.662 2.777 PA4 K0W 9 K0W PA5 P5 P 0 1 N N N 224.220 350.413 228.497 -1.035 2.697 -0.480 PA5 K0W 10 K0W PA6 P6 P 0 1 N N N 221.515 345.712 223.784 -0.738 -3.410 -1.725 PA6 K0W 11 K0W PB1 P7 P 0 1 N N N 225.022 349.543 224.212 -5.918 -1.094 1.363 PB1 K0W 12 K0W PB5 P8 P 0 1 N N N 227.100 350.802 227.886 -2.061 4.078 -2.894 PB5 K0W 13 K0W C6 C6 C 0 1 N N S 223.091 347.562 226.750 -0.446 -0.728 0.825 C6 K0W 14 K0W O11 O1 O 0 1 N N N 224.312 346.925 227.004 -1.833 -0.725 0.478 O11 K0W 15 K0W O12 O2 O 0 1 N N N 220.612 344.825 226.790 2.576 -2.142 -0.903 O12 K0W 16 K0W O13 O3 O 0 1 N N N 220.045 345.954 229.301 3.719 -0.023 0.573 O13 K0W 17 K0W O14 O4 O 0 1 N N N 223.086 346.913 229.863 2.005 2.056 1.421 O14 K0W 18 K0W O15 O5 O 0 1 N N N 223.837 348.813 228.607 -0.123 1.381 -0.310 O15 K0W 19 K0W O16 O6 O 0 1 N N N 221.697 346.876 224.931 -0.118 -2.804 -0.369 O16 K0W 20 K0W O21 O7 O 0 1 N N N 225.320 346.496 224.697 -2.894 -0.820 2.767 O21 K0W 21 K0W O22 O8 O 0 1 N N N 219.167 343.301 225.410 2.607 -4.488 0.029 O22 K0W 22 K0W O23 O9 O 0 1 N N N 219.241 347.915 230.801 4.949 -0.155 -1.747 O23 K0W 23 K0W O24 O10 O 0 1 N N N 224.510 347.500 231.924 3.997 1.897 3.129 O24 K0W 24 K0W O25 O11 O 0 1 N N N 223.381 351.182 229.484 -0.388 3.911 0.357 O25 K0W 25 K0W O26 O12 O 0 1 N N N 222.192 346.129 222.504 0.226 -3.228 -2.833 O26 K0W 26 K0W O31 O13 O 0 1 N N N 226.846 346.892 226.578 -2.738 -2.983 1.475 O31 K0W 27 K0W O32 O14 O 0 1 N N N 218.302 345.555 225.846 4.045 -4.030 -1.995 O32 K0W 28 K0W O33 O15 O 0 1 N N N 218.638 348.018 228.431 4.510 2.058 -0.616 O33 K0W 29 K0W O34 O16 O 0 1 N N N 222.605 345.960 232.193 2.922 4.232 2.577 O34 K0W 30 K0W O35 O17 O 0 1 N N N 223.914 350.915 227.110 -2.399 2.421 0.026 O35 K0W 31 K0W O36 O18 O 0 1 N N N 220.051 345.487 223.519 -1.035 -4.980 -1.525 O36 K0W 32 K0W O42 O19 O 0 1 N N N 218.377 343.912 227.671 4.673 -3.080 0.375 O42 K0W 33 K0W O43 O20 O 0 1 N N N 217.602 346.347 229.886 6.275 0.570 0.405 O43 K0W 34 K0W O44 O21 O 0 1 N N N 222.199 348.361 231.789 1.660 2.480 3.885 O44 K0W 35 K0W O46 O22 O 0 1 N N N 222.132 344.431 224.279 -2.110 -2.645 -2.077 O46 K0W 36 K0W O51 O23 O 0 1 N N N 225.342 351.012 224.141 -6.416 -2.614 1.548 O51 K0W 37 K0W O55 O24 O 0 1 N N N 226.701 351.526 226.628 -2.225 5.361 -2.174 O55 K0W 38 K0W O61 O25 O 0 1 N N N 223.548 349.357 223.960 -6.899 -0.328 0.343 O61 K0W 39 K0W O65 O26 O 0 1 N N N 228.199 351.584 228.561 -3.501 3.387 -3.095 O65 K0W 40 K0W O71 O27 O 0 1 N N N 225.815 348.816 223.167 -5.936 -0.407 2.674 O71 K0W 41 K0W O75 O28 O 0 1 N N N 227.650 349.446 227.544 -1.390 4.352 -4.332 O75 K0W 42 K0W O76 O29 O 0 1 N N N 225.466 348.903 225.661 -4.420 -1.088 0.774 O76 K0W 43 K0W O77 O30 O 0 1 N N N 225.809 350.625 228.902 -1.111 3.100 -2.037 O77 K0W 44 K0W H1 H1 H 0 1 N N N 222.738 345.561 226.095 0.214 -0.948 -1.214 H1 K0W 45 K0W H2 H2 H 0 1 N N N 220.111 346.837 226.848 1.968 -1.970 1.065 H2 K0W 46 K0W H3 H3 H 0 1 N N N 221.896 345.313 228.768 2.198 0.490 -0.727 H3 K0W 47 K0W H4 H4 H 0 1 N N N 221.350 348.015 229.713 1.673 0.200 2.266 H4 K0W 48 K0W H5 H5 H 0 1 N N N 221.964 349.112 227.765 -0.513 1.233 1.714 H5 K0W 49 K0W H6 H6 H 0 1 N N N 223.231 348.316 225.961 -0.311 -1.237 1.779 H6 K0W 50 K0W H7 H7 H 0 1 N N N 219.238 348.836 230.567 5.173 -1.091 -1.650 H7 K0W 51 K0W H8 H8 H 0 1 N N N 224.540 348.368 232.308 4.677 1.974 2.445 H8 K0W 52 K0W H9 H9 H 0 1 N N N 222.844 351.813 229.020 0.508 4.146 0.079 H9 K0W 53 K0W H10 H10 H 0 1 N N N 227.265 346.233 226.037 -2.774 -3.425 0.616 H10 K0W 54 K0W H11 H11 H 0 1 N N N 218.040 345.346 224.957 4.587 -4.824 -1.893 H11 K0W 55 K0W H12 H12 H 0 1 N N N 221.825 346.174 232.692 3.297 4.664 3.356 H12 K0W 56 K0W H13 H13 H 0 1 N N N 219.865 345.655 222.603 -1.411 -5.411 -2.305 H13 K0W 57 K0W H14 H14 H 0 1 N N N 218.137 342.999 227.563 5.272 -2.408 0.021 H14 K0W 58 K0W H15 H15 H 0 1 N N N 216.928 346.625 229.278 7.008 0.955 -0.096 H15 K0W 59 K0W H16 H16 H 0 1 N N N 222.817 344.157 223.680 -2.790 -2.722 -1.394 H16 K0W 60 K0W H17 H17 H 0 1 N N N 225.977 351.165 223.451 -6.430 -3.126 0.727 H17 K0W 61 K0W H18 H18 H 0 1 N N N 223.424 348.816 223.189 -7.821 -0.293 0.634 H18 K0W 62 K0W H19 H19 H 0 1 N N N 228.398 352.358 228.048 -3.469 2.540 -3.561 H19 K0W 63 K0W H20 H20 H 0 1 N N N 227.632 349.325 226.602 -1.909 4.935 -4.903 H20 K0W 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 K0W O26 PA6 DOUB N N 1 K0W O71 PB1 DOUB N N 2 K0W O36 PA6 SING N N 3 K0W PA6 O46 SING N N 4 K0W PA6 O16 SING N N 5 K0W O61 PB1 SING N N 6 K0W O51 PB1 SING N N 7 K0W PB1 O76 SING N N 8 K0W O21 PA1 DOUB N N 9 K0W O16 C1 SING N N 10 K0W O22 PA2 DOUB N N 11 K0W O76 PA1 SING N N 12 K0W O32 PA2 SING N N 13 K0W PA1 O31 SING N N 14 K0W PA1 O11 SING N N 15 K0W C1 C6 SING N N 16 K0W C1 C2 SING N N 17 K0W PA2 O12 SING N N 18 K0W PA2 O42 SING N N 19 K0W O55 PB5 DOUB N N 20 K0W C6 O11 SING N N 21 K0W C6 C5 SING N N 22 K0W O12 C2 SING N N 23 K0W C2 C3 SING N N 24 K0W O35 PA5 DOUB N N 25 K0W O75 PB5 SING N N 26 K0W PB5 O65 SING N N 27 K0W PB5 O77 SING N N 28 K0W C5 O15 SING N N 29 K0W C5 C4 SING N N 30 K0W O33 PA3 DOUB N N 31 K0W PA5 O15 SING N N 32 K0W PA5 O77 SING N N 33 K0W PA5 O25 SING N N 34 K0W C3 C4 SING N N 35 K0W C3 O13 SING N N 36 K0W C4 O14 SING N N 37 K0W O13 PA3 SING N N 38 K0W PA3 O43 SING N N 39 K0W PA3 O23 SING N N 40 K0W O14 PA4 SING N N 41 K0W PA4 O44 DOUB N N 42 K0W PA4 O24 SING N N 43 K0W PA4 O34 SING N N 44 K0W C1 H1 SING N N 45 K0W C2 H2 SING N N 46 K0W C3 H3 SING N N 47 K0W C4 H4 SING N N 48 K0W C5 H5 SING N N 49 K0W C6 H6 SING N N 50 K0W O23 H7 SING N N 51 K0W O24 H8 SING N N 52 K0W O25 H9 SING N N 53 K0W O31 H10 SING N N 54 K0W O32 H11 SING N N 55 K0W O34 H12 SING N N 56 K0W O36 H13 SING N N 57 K0W O42 H14 SING N N 58 K0W O43 H15 SING N N 59 K0W O46 H16 SING N N 60 K0W O51 H17 SING N N 61 K0W O61 H18 SING N N 62 K0W O65 H19 SING N N 63 K0W O75 H20 SING N N 64 # # 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 K0W InChI InChI 1.03 "InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4+,5-,6+/m0/s1" K0W InChIKey InChI 1.03 GXPFHIDIIMSLOF-FTYOSCRSSA-N K0W SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O" K0W SMILES CACTVS 3.385 "O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(O)=O" K0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[C@@H]1([C@@H]([C@H]([C@@H]([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O" K0W SMILES "OpenEye OEToolkits" 2.0.7 "C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O" # _pdbx_chem_comp_identifier.comp_id K0W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono 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 K0W "Create component" 2019-04-13 RCSB K0W "Initial release" 2019-09-04 RCSB ##