data_6YW # _chem_comp.id 6YW _chem_comp.name "[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "H8 O19 P6" _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 497.895 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YW _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 6YW O01 O1 O 0 1 N N N -11.882 52.666 -35.543 -6.998 0.760 0.985 O01 6YW 1 6YW P02 P1 P 0 1 N N N -12.565 53.232 -34.354 -6.207 1.733 0.199 P02 6YW 2 6YW O03 O2 O 0 1 N N N -12.453 52.212 -33.266 -6.167 3.143 0.975 O03 6YW 3 6YW O04 O3 O 0 1 N N N -11.862 54.502 -33.812 -4.707 1.179 0.015 O04 6YW 4 6YW P05 P2 P 0 1 N N N -11.380 55.743 -34.617 -4.083 -0.252 -0.377 P05 6YW 5 6YW O06 O4 O 0 1 N N N -9.929 55.704 -34.993 -4.156 -0.451 -1.973 O06 6YW 6 6YW O07 O5 O 0 1 N N N -11.450 56.962 -33.659 -2.547 -0.318 0.102 O07 6YW 7 6YW P08 P3 P 0 1 N N N -12.744 57.752 -33.358 -1.485 -1.513 0.294 P08 6YW 8 6YW O09 O6 O 0 1 N N N -13.916 56.810 -33.234 -1.543 -2.417 -0.877 O09 6YW 9 6YW O10 O7 O 0 1 N N N -12.916 58.735 -34.559 -0.003 -0.899 0.424 O10 6YW 10 6YW P11 P4 P 0 1 N N N -13.855 59.973 -34.689 1.478 -1.499 0.228 P11 6YW 11 6YW O12 O8 O 0 1 N N N -14.977 59.568 -35.588 1.523 -2.305 -1.012 O12 6YW 12 6YW O13 O9 O 0 1 N N N -13.053 61.175 -35.306 2.537 -0.291 0.121 O13 6YW 13 6YW P14 P5 P 0 1 N N N -11.811 61.275 -36.277 4.032 -0.162 -0.461 P14 6YW 14 6YW O15 O10 O 0 1 N N N -10.739 61.834 -35.382 3.973 -0.008 -2.063 O15 6YW 15 6YW O16 O11 O 0 1 N N N -12.353 62.206 -37.416 4.747 1.131 0.177 O16 6YW 16 6YW P17 P6 P 0 1 N N N -11.932 63.648 -37.810 6.273 1.639 0.260 P17 6YW 17 6YW O18 O12 O 0 1 N N N -10.526 63.870 -37.496 6.687 2.326 -1.136 O18 6YW 18 6YW O19 O13 O 0 1 N N N -12.727 64.685 -37.131 6.417 2.713 1.451 O19 6YW 19 6YW O20 O14 O 0 1 N N N -12.136 63.748 -39.263 7.162 0.486 0.525 O20 6YW 20 6YW O21 O15 O 0 1 N N N -11.251 59.999 -36.849 4.804 -1.376 -0.111 O21 6YW 21 6YW O22 O16 O 0 1 N N N -14.399 60.484 -33.390 1.851 -2.430 1.487 O22 6YW 22 6YW O23 O17 O 0 1 N N N -12.557 58.487 -32.084 -1.843 -2.341 1.628 O23 6YW 23 6YW O24 O18 O 0 1 N N N -12.232 55.885 -35.842 -4.854 -1.326 0.289 O24 6YW 24 6YW O25 O19 O 0 1 N N N -14.013 53.503 -34.671 -6.886 1.934 -1.246 O25 6YW 25 6YW H1 H1 H 0 1 N N N -11.978 51.455 -33.589 -7.038 3.536 1.121 H1 6YW 26 6YW H2 H2 H 0 1 N N N -9.844 55.778 -35.936 -3.671 0.218 -2.475 H2 6YW 27 6YW H3 H3 H 0 1 N N N -9.984 61.258 -35.394 3.481 0.768 -2.365 H3 6YW 28 6YW H4 H4 H 0 1 N N N -10.044 64.032 -38.298 6.145 3.091 -1.374 H4 6YW 29 6YW H5 H5 H 0 1 N N N -13.201 65.195 -37.777 7.312 3.062 1.559 H5 6YW 30 6YW H6 H6 H 0 1 N N N -15.348 60.445 -33.406 1.841 -1.966 2.336 H6 6YW 31 6YW H7 H7 H 0 1 N N N -13.215 58.209 -31.458 -1.824 -1.810 2.436 H7 6YW 32 6YW H8 H8 H 0 1 N N N -14.193 53.255 -35.570 -6.419 2.560 -1.817 H8 6YW 33 # 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 6YW O20 P17 DOUB N N 1 6YW P17 O18 SING N N 2 6YW P17 O16 SING N N 3 6YW P17 O19 SING N N 4 6YW O16 P14 SING N N 5 6YW O21 P14 DOUB N N 6 6YW P14 O15 SING N N 7 6YW P14 O13 SING N N 8 6YW O24 P05 DOUB N N 9 6YW O12 P11 DOUB N N 10 6YW O01 P02 DOUB N N 11 6YW O13 P11 SING N N 12 6YW O06 P05 SING N N 13 6YW P11 O10 SING N N 14 6YW P11 O22 SING N N 15 6YW O25 P02 SING N N 16 6YW P05 O04 SING N N 17 6YW P05 O07 SING N N 18 6YW O10 P08 SING N N 19 6YW P02 O04 SING N N 20 6YW P02 O03 SING N N 21 6YW O07 P08 SING N N 22 6YW P08 O09 DOUB N N 23 6YW P08 O23 SING N N 24 6YW O03 H1 SING N N 25 6YW O06 H2 SING N N 26 6YW O15 H3 SING N N 27 6YW O18 H4 SING N N 28 6YW O19 H5 SING N N 29 6YW O22 H6 SING N N 30 6YW O23 H7 SING N N 31 6YW O25 H8 SING N N 32 # 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 6YW InChI InChI 1.03 "InChI=1S/H8O19P6/c1-20(2,3)15-22(7,8)17-24(11,12)19-25(13,14)18-23(9,10)16-21(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H2,1,2,3)(H2,4,5,6)" 6YW InChIKey InChI 1.03 LSYVCAOPFHHUHM-UHFFFAOYSA-N 6YW 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" 6YW 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" 6YW 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)O" 6YW SMILES "OpenEye OEToolkits" 2.0.5 "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 6YW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] 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 6YW "Create component" 2016-07-27 EBI 6YW "Initial release" 2017-10-11 RCSB #