data_P6F # _chem_comp.id P6F _chem_comp.name 1,6-di-O-phosphono-D-fructose _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 340.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6F _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 3GB6 _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 P6F P1 P1 P 0 1 N N N 17.516 -0.096 17.408 5.226 0.938 -0.014 P1 P6F 1 P6F O1P O1P O 0 1 N N N 18.277 1.120 17.040 5.787 0.742 -1.510 O1P P6F 2 P6F O2P O2P O 0 1 N N N 18.230 -0.928 18.584 6.428 0.751 1.040 O2P P6F 3 P6F O3P O3P O 0 1 N N N 17.331 -1.085 16.154 4.656 2.297 0.124 O3P P6F 4 P6F O1 O1 O 0 1 N N N 16.034 0.232 17.959 4.081 -0.155 0.278 O1 P6F 5 P6F C1 C1 C 0 1 N N N 14.885 -0.259 17.271 2.835 -0.184 -0.421 C1 P6F 6 P6F C2 C2 C 0 1 N N N 13.596 0.165 17.983 1.997 -1.327 0.092 C2 P6F 7 P6F O2 O2 O 0 1 N N N 13.515 0.112 19.205 2.423 -2.043 0.965 O2 P6F 8 P6F C3 C3 C 0 1 N N S 12.416 0.627 17.123 0.627 -1.575 -0.486 C3 P6F 9 P6F O3 O3 O 0 1 N N N 11.172 0.332 17.762 0.182 -2.880 -0.110 O3 P6F 10 P6F C4 C4 C 0 1 N N R 12.548 2.124 16.847 -0.350 -0.528 0.051 C4 P6F 11 P6F O4 O4 O 0 1 N N N 11.432 2.809 17.423 -0.324 -0.539 1.480 O4 P6F 12 P6F C5 C5 C 0 1 N N R 12.572 2.373 15.336 -1.764 -0.853 -0.435 C5 P6F 13 P6F O5 O5 O 0 1 N N N 13.771 1.809 14.802 -1.791 -0.842 -1.864 O5 P6F 14 P6F C6 C6 C 0 1 N N N 12.521 3.859 14.975 -2.742 0.194 0.101 C6 P6F 15 P6F O6 O6 O 0 1 N N N 12.344 4.001 13.560 -4.076 -0.173 -0.255 O6 P6F 16 P6F P2 P2 P 0 1 N N N 11.914 5.419 12.941 -5.364 0.705 0.148 P2 P6F 17 P6F O4P O4P O 0 1 N N N 11.343 5.131 11.465 -5.381 0.912 1.613 O4P P6F 18 P6F O5P O5P O 0 1 N N N 10.937 6.138 13.789 -5.295 2.132 -0.595 O5P P6F 19 P6F O6P O6P O 0 1 N N N 13.280 6.251 12.769 -6.703 -0.069 -0.300 O6P P6F 20 P6F HO1P HO1P H 0 0 N N N 18.440 1.640 17.818 6.176 -0.128 -1.673 HO1P P6F 21 P6F HO2P HO2P H 0 0 N N N 18.371 -1.823 18.299 7.155 1.378 0.923 HO2P P6F 22 P6F H1 H1 H 0 1 N N N 14.879 0.148 16.249 2.306 0.756 -0.259 H1 P6F 23 P6F H1A H1A H 0 1 N N N 14.930 -1.358 17.251 3.019 -0.317 -1.487 H1A P6F 24 P6F H3 H3 H 0 1 N N N 12.432 0.083 16.167 0.673 -1.506 -1.572 H3 P6F 25 P6F HO3 HO3 H 0 1 N N N 11.305 0.267 18.700 0.117 -3.013 0.846 HO3 P6F 26 P6F H4 H4 H 0 1 N N N 13.483 2.496 17.290 -0.060 0.459 -0.310 H4 P6F 27 P6F HO4 HO4 H 0 1 N N N 11.595 2.961 18.346 -0.572 -1.388 1.871 HO4 P6F 28 P6F H5 H5 H 0 1 N N N 11.674 1.903 14.908 -2.054 -1.840 -0.075 H5 P6F 29 P6F HO5 HO5 H 0 1 N N N 13.673 1.684 13.865 -1.542 0.007 -2.255 HO5 P6F 30 P6F H6 H6 H 0 1 N N N 11.679 4.335 15.499 -2.657 0.248 1.187 H6 P6F 31 P6F H6A H6A H 0 1 N N N 13.462 4.342 15.277 -2.505 1.167 -0.330 H6A P6F 32 P6F HO5P HO5P H 0 0 N N N 11.315 6.292 14.647 -5.281 2.072 -1.560 HO5P P6F 33 P6F HO6P HO6P H 0 0 N N N 13.437 6.415 11.847 -7.520 0.403 -0.088 HO6P P6F 34 # 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 P6F O3P P1 DOUB N N 1 P6F O1P P1 SING N N 2 P6F P1 O1 SING N N 3 P6F P1 O2P SING N N 4 P6F O1P HO1P SING N N 5 P6F O2P HO2P SING N N 6 P6F C1 O1 SING N N 7 P6F C1 C2 SING N N 8 P6F C1 H1 SING N N 9 P6F C1 H1A SING N N 10 P6F C3 C2 SING N N 11 P6F C2 O2 DOUB N N 12 P6F C4 C3 SING N N 13 P6F C3 O3 SING N N 14 P6F C3 H3 SING N N 15 P6F O3 HO3 SING N N 16 P6F C5 C4 SING N N 17 P6F C4 O4 SING N N 18 P6F C4 H4 SING N N 19 P6F O4 HO4 SING N N 20 P6F O5 C5 SING N N 21 P6F C6 C5 SING N N 22 P6F C5 H5 SING N N 23 P6F O5 HO5 SING N N 24 P6F O6 C6 SING N N 25 P6F C6 H6 SING N N 26 P6F C6 H6A SING N N 27 P6F P2 O6 SING N N 28 P6F O4P P2 DOUB N N 29 P6F O6P P2 SING N N 30 P6F P2 O5P SING N N 31 P6F O5P HO5P SING N N 32 P6F O6P HO6P SING N N 33 # 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 P6F SMILES ACDLabs 10.04 "O=P(O)(O)OCC(=O)C(O)C(O)C(O)COP(=O)(O)O" P6F SMILES_CANONICAL CACTVS 3.341 "O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O" P6F SMILES CACTVS 3.341 "O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O" P6F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O" P6F SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O" P6F InChI InChI 1.03 "InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1" P6F InChIKey InChI 1.03 XPYBSIWDXQFNMH-UYFOZJQFSA-N # 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 P6F "SYSTEMATIC NAME" ACDLabs 10.04 1,6-di-O-phosphono-D-fructose P6F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxy-hexyl] 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 P6F "Create component" 2009-03-02 RCSB P6F "Modify descriptor" 2011-06-04 RCSB #