data_K2Y # _chem_comp.id K2Y _chem_comp.name "(2,4,5-triphosphonooxyphenyl) dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 O16 P4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-06 _chem_comp.pdbx_modified_date 2018-09-26 _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 462.029 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K2Y _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 5A7J _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 K2Y OAE O1 O 0 1 N N N -19.106 26.279 54.077 -2.988 0.819 -2.522 OAE K2Y 1 K2Y PAW P1 P 0 1 N N N -18.051 26.413 52.877 -2.739 2.007 -1.463 PAW K2Y 2 K2Y OAF O2 O 0 1 N N N -17.318 24.974 52.809 -1.627 2.862 -1.933 OAF K2Y 3 K2Y OAA O3 O 0 1 N N N -17.084 27.512 53.097 -4.077 2.892 -1.326 OAA K2Y 4 K2Y OAO O4 O 0 1 N N N -18.907 26.586 51.511 -2.364 1.377 -0.029 OAO K2Y 5 K2Y CAS C1 C 0 1 Y N N -19.550 25.526 50.930 -1.185 0.697 -0.015 CAS K2Y 6 K2Y CAM C2 C 0 1 Y N N -20.216 24.539 51.691 0.015 1.389 -0.028 CAM K2Y 7 K2Y CAT C3 C 0 1 Y N N -20.894 23.469 51.044 1.215 0.696 -0.015 CAT K2Y 8 K2Y OAP O5 O 0 1 N N N -21.576 22.509 51.775 2.393 1.375 -0.028 OAP K2Y 9 K2Y PAX P2 P 0 1 N N N -20.881 21.701 53.010 2.770 2.060 1.380 PAX K2Y 10 K2Y OAG O6 O 0 1 N N N -21.560 20.247 53.047 1.691 3.203 1.727 OAG K2Y 11 K2Y OAH O7 O 0 1 N N N -19.304 21.525 52.688 2.762 1.033 2.446 OAH K2Y 12 K2Y OAB O8 O 0 1 N N N -21.080 22.418 54.291 4.236 2.719 1.281 OAB K2Y 13 K2Y CAV C4 C 0 1 Y N N -20.937 23.449 49.629 1.214 -0.695 0.013 CAV K2Y 14 K2Y OAR O9 O 0 1 N N N -21.645 22.496 48.978 2.392 -1.375 0.027 OAR K2Y 15 K2Y PAZ P3 P 0 1 N N N -23.147 22.941 48.588 2.770 -2.061 -1.380 PAZ K2Y 16 K2Y OAK O10 O 0 1 N N N -23.529 24.317 49.348 1.689 -3.203 -1.728 OAK K2Y 17 K2Y OAL O11 O 0 1 N N N -23.090 23.258 47.000 2.762 -1.034 -2.447 OAL K2Y 18 K2Y OAD O12 O 0 1 N N N -24.116 21.869 48.908 4.235 -2.720 -1.281 OAD K2Y 19 K2Y CAN C5 C 0 1 Y N N -20.323 24.465 48.867 0.014 -1.387 0.027 CAN K2Y 20 K2Y CAU C6 C 0 1 Y N N -19.644 25.519 49.510 -1.186 -0.694 0.018 CAU K2Y 21 K2Y OAQ O13 O 0 1 N N N -19.006 26.503 48.778 -2.365 -1.374 0.031 OAQ K2Y 22 K2Y PAY P4 P 0 1 N N N -19.900 27.351 47.701 -2.739 -2.007 1.463 PAY K2Y 23 K2Y OAI O14 O 0 1 N N N -21.448 27.398 48.150 -2.985 -0.822 2.526 OAI K2Y 24 K2Y OAJ O15 O 0 1 N N N -19.271 28.831 47.807 -4.077 -2.891 1.326 OAJ K2Y 25 K2Y OAC O16 O 0 1 N N N -19.778 26.850 46.320 -1.626 -2.864 1.929 OAC K2Y 26 K2Y H1 H1 H 0 1 N N N -19.050 25.408 54.452 -3.705 0.218 -2.277 H1 K2Y 27 K2Y H2 H2 H 0 1 N N N -16.206 27.155 53.157 -4.363 3.303 -2.153 H2 K2Y 28 K2Y H3 H3 H 0 1 N N N -20.210 24.597 52.769 0.015 2.469 -0.049 H3 K2Y 29 K2Y H4 H4 H 0 1 N N N -20.901 19.585 52.873 1.641 3.910 1.070 H4 K2Y 30 K2Y H5 H5 H 0 1 N N N -20.235 22.632 54.669 4.529 3.151 2.095 H5 K2Y 31 K2Y H6 H6 H 0 1 N N N -23.638 25.012 48.710 1.639 -3.910 -1.070 H6 K2Y 32 K2Y H7 H7 H 0 1 N N N -24.528 21.565 48.108 4.528 -3.152 -2.095 H7 K2Y 33 K2Y H8 H8 H 0 1 N N N -20.373 24.435 47.789 0.014 -2.467 0.052 H8 K2Y 34 K2Y H9 H9 H 0 1 N N N -21.995 27.092 47.436 -3.702 -0.220 2.284 H9 K2Y 35 K2Y H10 H10 H 0 1 N N N -18.941 29.097 46.957 -4.362 -3.304 2.152 H10 K2Y 36 # 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 K2Y OAC PAY DOUB N N 1 K2Y OAL PAZ DOUB N N 2 K2Y PAY OAJ SING N N 3 K2Y PAY OAI SING N N 4 K2Y PAY OAQ SING N N 5 K2Y PAZ OAD SING N N 6 K2Y PAZ OAR SING N N 7 K2Y PAZ OAK SING N N 8 K2Y OAQ CAU SING N N 9 K2Y CAN CAU DOUB Y N 10 K2Y CAN CAV SING Y N 11 K2Y OAR CAV SING N N 12 K2Y CAU CAS SING Y N 13 K2Y CAV CAT DOUB Y N 14 K2Y CAS OAO SING N N 15 K2Y CAS CAM DOUB Y N 16 K2Y CAT CAM SING Y N 17 K2Y CAT OAP SING N N 18 K2Y OAO PAW SING N N 19 K2Y OAP PAX SING N N 20 K2Y OAH PAX DOUB N N 21 K2Y OAF PAW DOUB N N 22 K2Y PAW OAA SING N N 23 K2Y PAW OAE SING N N 24 K2Y PAX OAG SING N N 25 K2Y PAX OAB SING N N 26 K2Y OAE H1 SING N N 27 K2Y OAA H2 SING N N 28 K2Y CAM H3 SING N N 29 K2Y OAG H4 SING N N 30 K2Y OAB H5 SING N N 31 K2Y OAK H6 SING N N 32 K2Y OAD H7 SING N N 33 K2Y CAN H8 SING N N 34 K2Y OAI H9 SING N N 35 K2Y OAJ H10 SING N N 36 # 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 K2Y InChI InChI 1.03 "InChI=1S/C6H10O16P4/c7-23(8,9)19-3-1-4(20-24(10,11)12)6(22-26(16,17)18)2-5(3)21-25(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)" K2Y InChIKey InChI 1.03 OFSQKFMVBPORNX-UHFFFAOYSA-N K2Y SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1O[P](O)(O)=O" K2Y SMILES CACTVS 3.385 "O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1O[P](O)(O)=O" K2Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(c(cc(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O" K2Y SMILES "OpenEye OEToolkits" 2.0.6 "c1c(c(cc(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(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 K2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2,4,5-triphosphonooxyphenyl) dihydrogen 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 K2Y "Create component" 2015-07-06 EBI K2Y "Initial release" 2016-04-13 RCSB K2Y "Other modification" 2018-09-26 EBI #