data_6YY # _chem_comp.id 6YY _chem_comp.name "bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H13 O34 P11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-27 _chem_comp.pdbx_modified_date 2017-10-06 _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 897.794 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YY _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 5LLF _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 6YY O01 O1 O 0 1 N N N -0.591 31.850 -43.572 8.317 5.847 1.176 O01 6YY 1 6YY P02 P1 P 0 1 N N N -2.050 32.035 -43.233 7.082 5.679 0.157 P02 6YY 2 6YY O03 O2 O 0 1 N N N -2.502 33.325 -43.865 7.492 6.127 -1.192 O03 6YY 3 6YY O04 O3 O 0 1 N N N -2.848 30.843 -43.897 6.641 4.132 0.098 O04 6YY 4 6YY P05 P2 P 0 1 N N N -2.373 29.344 -43.747 7.268 2.816 -0.586 P05 6YY 5 6YY O06 O4 O 0 1 N N N -0.888 29.310 -43.473 8.725 2.773 -0.331 O06 6YY 6 6YY O07 O5 O 0 1 N N N -2.646 28.460 -45.028 6.575 1.504 0.040 O07 6YY 7 6YY P08 P3 P 0 1 N N N -2.990 26.934 -44.877 6.987 -0.050 0.115 P08 6YY 8 6YY O09 O6 O 0 1 N N N -2.015 26.304 -43.929 8.048 -0.267 1.306 O09 6YY 9 6YY O10 O7 O 0 1 N N N -2.966 26.231 -46.294 5.675 -0.941 0.396 O10 6YY 10 6YY P11 P4 P 0 1 N N N -3.354 24.742 -46.683 5.345 -2.512 0.282 P11 6YY 11 6YY O12 O8 O 0 1 N N N -4.660 24.741 -47.427 5.916 -3.276 1.580 O12 6YY 12 6YY O13 O9 O 0 1 N N N -3.435 23.765 -45.446 3.751 -2.720 0.195 O13 6YY 13 6YY P14 P5 P 0 1 N N N -3.567 22.184 -45.464 2.805 -3.954 -0.226 P14 6YY 14 6YY O15 O10 O 0 1 N N N -3.625 21.656 -46.858 3.304 -5.196 0.405 O15 6YY 15 6YY O16 O11 O 0 1 N N N -4.892 21.766 -44.720 1.299 -3.668 0.267 O16 6YY 16 6YY P17 P6 P 0 1 N N N -5.444 22.173 -43.311 0.014 -4.601 0.534 P17 6YY 17 6YY O18 O12 O 0 1 N N N -4.432 22.939 -42.525 0.155 -5.309 1.973 O18 6YY 18 6YY O19 O13 O 0 1 N N N -5.901 20.857 -42.585 -1.318 -3.698 0.508 O19 6YY 19 6YY P20 P7 P 0 1 N N N -6.673 19.642 -43.225 -2.890 -4.027 0.399 P20 6YY 20 6YY O21 O14 O 0 1 N N N -7.925 19.393 -42.469 -3.446 -4.479 1.841 O21 6YY 21 6YY O22 O15 O 0 1 N N N -5.798 18.352 -43.102 -3.681 -2.714 -0.093 O22 6YY 22 6YY P23 P8 P 0 1 N N N -5.194 17.332 -44.136 -5.157 -2.451 -0.680 P23 6YY 23 6YY O24 O16 O 0 1 N N N -3.926 17.887 -44.672 -6.149 -3.195 0.128 O24 6YY 24 6YY O25 O17 O 0 1 N N N -6.110 16.904 -45.350 -5.487 -0.877 -0.617 O25 6YY 25 6YY P26 P9 P 0 1 N N N -5.689 15.998 -46.574 -6.848 -0.017 -0.647 P26 6YY 26 6YY O27 O18 O 0 1 N N N -5.696 16.782 -47.832 -7.843 -0.637 0.258 O27 6YY 27 6YY O28 O19 O 0 1 N N N -6.725 14.822 -46.649 -6.544 1.487 -0.160 O28 6YY 28 6YY P29 P10 P 0 1 N N N -8.302 14.776 -46.468 -7.456 2.683 0.415 P29 6YY 29 6YY O30 O20 O 0 1 N N N -8.514 13.664 -45.478 -7.747 2.431 1.979 O30 6YY 30 6YY O31 O21 O 0 1 N N N -8.914 14.373 -47.871 -6.683 4.083 0.232 O31 6YY 31 6YY P32 P11 P 0 1 N N N -9.683 13.054 -48.222 -7.134 5.627 0.303 P32 6YY 32 6YY O33 O22 O 0 1 N N N -8.756 11.948 -48.342 -7.955 6.009 -1.029 O33 6YY 33 6YY O34 O23 O 0 1 N N N -10.358 13.242 -49.494 -7.995 5.835 1.489 O34 6YY 34 6YY O35 O24 O 0 1 N N N -10.599 12.729 -47.141 -5.829 6.563 0.416 O35 6YY 35 6YY O36 O25 O 0 1 N N N -8.891 16.037 -45.878 -8.737 2.725 -0.324 O36 6YY 36 6YY O37 O26 O 0 1 N N N -4.343 15.402 -46.457 -7.432 0.013 -2.147 O37 6YY 37 6YY O38 O27 O 0 1 N N N -4.904 16.092 -43.360 -5.225 -2.953 -2.208 O38 6YY 38 6YY O39 O28 O 0 1 N N N -6.938 19.936 -44.656 -3.098 -5.122 -0.575 O39 6YY 39 6YY O40 O29 O 0 1 N N N -6.622 23.073 -43.417 -0.071 -5.636 -0.520 O40 6YY 40 6YY O41 O30 O 0 1 N N N -2.381 21.541 -44.792 2.823 -4.121 -1.827 O41 6YY 41 6YY O42 O31 O 0 1 N N N -2.276 24.193 -47.560 5.982 -3.063 -0.935 O42 6YY 42 6YY O43 O32 O 0 1 N N N -4.357 26.842 -44.259 7.597 -0.462 -1.169 O43 6YY 43 6YY O44 O33 O 0 1 N N N -3.097 28.713 -42.598 7.002 2.858 -2.173 O44 6YY 44 6YY O45 O34 O 0 1 N N N -2.278 32.134 -41.745 5.842 6.571 0.665 O45 6YY 45 6YY H1 H1 H 0 1 N N N -0.293 32.581 -44.101 8.120 5.572 2.082 H1 6YY 46 6YY H2 H2 H 0 1 N N N -2.477 25.992 -43.160 7.715 -0.018 2.180 H2 6YY 47 6YY H3 H3 H 0 1 N N N -4.527 24.391 -48.300 5.542 -2.965 2.415 H3 6YY 48 6YY H4 H4 H 0 1 N N N -4.787 23.790 -42.295 0.216 -4.689 2.712 H4 6YY 49 6YY H5 H5 H 0 1 N N N -8.669 19.470 -43.054 -3.342 -3.809 2.530 H5 6YY 50 6YY H6 H6 H 0 1 N N N -8.966 14.002 -44.713 -6.950 2.392 2.526 H6 6YY 51 6YY H7 H7 H 0 1 N N N -8.797 11.594 -49.223 -7.451 5.896 -1.847 H7 6YY 52 6YY H8 H8 H 0 1 N N N -11.487 12.700 -47.476 -6.026 7.509 0.463 H8 6YY 53 6YY H9 H9 H 0 1 N N N -3.816 15.661 -47.204 -6.832 0.406 -2.795 H9 6YY 54 6YY H10 H10 H 0 1 N N N -3.970 15.921 -43.374 -4.600 -2.507 -2.796 H10 6YY 55 6YY H11 H11 H 0 1 N N N -1.949 20.955 -45.403 2.509 -3.343 -2.308 H11 6YY 56 6YY H12 H12 H 0 1 N N N -2.468 28.428 -41.945 6.065 2.887 -2.414 H12 6YY 57 6YY H13 H13 H 0 1 N N N -2.653 32.982 -41.537 6.036 7.517 0.725 H13 6YY 58 # 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 6YY O34 P32 DOUB N N 1 6YY O33 P32 SING N N 2 6YY P32 O31 SING N N 3 6YY P32 O35 SING N N 4 6YY O31 P29 SING N N 5 6YY O27 P26 DOUB N N 6 6YY O42 P11 DOUB N N 7 6YY O12 P11 SING N N 8 6YY O15 P14 DOUB N N 9 6YY P11 O10 SING N N 10 6YY P11 O13 SING N N 11 6YY O28 P26 SING N N 12 6YY O28 P29 SING N N 13 6YY P26 O37 SING N N 14 6YY P26 O25 SING N N 15 6YY P29 O36 DOUB N N 16 6YY P29 O30 SING N N 17 6YY O10 P08 SING N N 18 6YY P14 O13 SING N N 19 6YY P14 O41 SING N N 20 6YY P14 O16 SING N N 21 6YY O25 P23 SING N N 22 6YY O07 P08 SING N N 23 6YY O07 P05 SING N N 24 6YY P08 O43 DOUB N N 25 6YY P08 O09 SING N N 26 6YY O16 P17 SING N N 27 6YY O24 P23 DOUB N N 28 6YY O39 P20 DOUB N N 29 6YY P23 O38 SING N N 30 6YY P23 O22 SING N N 31 6YY O04 P05 SING N N 32 6YY O04 P02 SING N N 33 6YY O03 P02 DOUB N N 34 6YY P05 O06 DOUB N N 35 6YY P05 O44 SING N N 36 6YY O01 P02 SING N N 37 6YY O40 P17 DOUB N N 38 6YY P17 O19 SING N N 39 6YY P17 O18 SING N N 40 6YY P02 O45 SING N N 41 6YY P20 O22 SING N N 42 6YY P20 O19 SING N N 43 6YY P20 O21 SING N N 44 6YY O01 H1 SING N N 45 6YY O09 H2 SING N N 46 6YY O12 H3 SING N N 47 6YY O18 H4 SING N N 48 6YY O21 H5 SING N N 49 6YY O30 H6 SING N N 50 6YY O33 H7 SING N N 51 6YY O35 H8 SING N N 52 6YY O37 H9 SING N N 53 6YY O38 H10 SING N N 54 6YY O41 H11 SING N N 55 6YY O44 H12 SING N N 56 6YY O45 H13 SING N N 57 # 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 6YY InChI InChI 1.03 "InChI=1S/H13O34P11/c1-35(2,3)25-37(7,8)27-39(11,12)29-41(15,16)31-43(19,20)33-45(23,24)34-44(21,22)32-42(17,18)30-40(13,14)28-38(9,10)26-36(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H2,1,2,3)(H2,4,5,6)" 6YY InChIKey InChI 1.03 BWFYHHXRACTZIV-UHFFFAOYSA-N 6YY SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O" 6YY SMILES CACTVS 3.385 "O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O" 6YY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O" 6YY SMILES "OpenEye OEToolkits" 2.0.5 "OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=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 6YY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "bis[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-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 6YY "Create component" 2016-07-27 EBI 6YY "Initial release" 2017-10-11 RCSB #