data_FDP # _chem_comp.id FDP _chem_comp.name "2,6-di-O-phosphono-beta-D-fructofuranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H14 O12 P2" _chem_comp.mon_nstd_parent_comp_id FRU _chem_comp.pdbx_synonyms ;FRUCTOSE-2,6-DIPHOSPHATE; 2,6-di-O-phosphono-beta-D-fructose; 2,6-di-O-phosphono-D-fructose; 2,6-di-O-phosphono-fructose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-07-17 _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 FDP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1FRP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 FDP "FRUCTOSE-2,6-DIPHOSPHATE" PDB ? 2 FDP "2,6-di-O-phosphono-beta-D-fructose" PDB ? 3 FDP "2,6-di-O-phosphono-D-fructose" PDB ? 4 FDP "2,6-di-O-phosphono-fructose" PDB ? # # 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 FDP P1 P1 P 0 1 N N N 21.256 110.454 25.260 1.554 0.730 1.404 P1 FDP 1 FDP O1P O1P O 0 1 N N N 21.483 110.354 23.780 0.812 1.451 0.345 O1P FDP 2 FDP O2P O2P O 0 1 N N N 20.576 109.183 25.672 2.759 1.654 1.939 O2P FDP 3 FDP O3P O3P O 0 1 N N N 20.324 111.584 25.563 2.153 -0.637 0.803 O3P FDP 4 FDP O1 O1 O 0 1 N N N 21.000 109.239 28.142 1.039 -2.369 2.813 O1 FDP 5 FDP C1 C1 C 0 1 N N N 21.895 110.409 28.352 -0.291 -1.858 2.912 C1 FDP 6 FDP C2 C2 C 0 1 N N S 22.886 111.007 27.288 -0.395 -0.551 2.124 C2 FDP 7 FDP O2 O2 O 0 1 N N N 22.664 110.547 25.949 0.556 0.391 2.621 O2 FDP 8 FDP C3 C3 C 0 1 N N S 24.366 110.738 27.599 -1.822 0.025 2.253 C3 FDP 9 FDP O3 O3 O 0 1 N N N 24.764 109.441 27.230 -1.863 1.081 3.215 O3 FDP 10 FDP C4 C4 C 0 1 N N S 25.159 111.808 26.831 -2.088 0.569 0.823 C4 FDP 11 FDP O4 O4 O 0 1 N N N 26.451 112.052 27.367 -3.484 0.558 0.519 O4 FDP 12 FDP C5 C5 C 0 1 N N R 24.201 112.989 26.781 -1.320 -0.468 -0.033 C5 FDP 13 FDP O5 O5 O 0 1 N N N 22.931 112.437 27.265 -0.153 -0.799 0.735 O5 FDP 14 FDP C6 C6 C 0 1 N N N 24.195 113.491 25.343 -0.916 0.144 -1.376 C6 FDP 15 FDP O6 O6 O 0 1 N N N 23.404 114.733 25.207 -0.228 -0.834 -2.157 O6 FDP 16 FDP P2 P2 P 0 1 N N N 23.665 115.823 24.067 0.165 -0.126 -3.548 P2 FDP 17 FDP O4P O4P O 0 1 N N N 25.110 116.187 24.009 1.037 1.039 -3.279 O4P FDP 18 FDP O5P O5P O 0 1 N N N 23.197 115.365 22.715 0.947 -1.177 -4.484 O5P FDP 19 FDP O6P O6P O 0 1 N N N 22.855 117.008 24.470 -1.172 0.366 -4.297 O6P FDP 20 FDP HOP2 HOP2 H 0 0 N N N 20.432 109.246 26.608 3.331 1.834 1.181 HOP2 FDP 21 FDP HOP3 HOP3 H 0 0 N N N 20.180 111.647 26.499 2.627 -1.074 1.523 HOP3 FDP 22 FDP HO1 HO1 H 0 1 N Y N 20.401 108.877 28.784 1.084 -3.147 3.385 HO1 FDP 23 FDP H11 H11 H 0 1 N N N 21.243 111.250 28.686 -0.990 -2.587 2.501 H11 FDP 24 FDP H12 H12 H 0 1 N N N 22.502 110.184 29.259 -0.532 -1.673 3.958 H12 FDP 25 FDP H3 H3 H 0 1 N N N 24.553 110.796 28.696 -2.535 -0.758 2.509 H3 FDP 26 FDP HO3 HO3 H 0 1 N Y N 24.381 109.436 26.319 -2.754 1.454 3.183 HO3 FDP 27 FDP H4 H4 H 0 1 N N N 25.447 111.499 25.798 -1.669 1.568 0.699 H4 FDP 28 FDP HO4 HO4 H 0 1 N Y N 26.784 112.786 26.823 -3.568 0.800 -0.413 HO4 FDP 29 FDP H5 H5 H 0 1 N N N 24.459 113.874 27.406 -1.934 -1.355 -0.192 H5 FDP 30 FDP H61 H61 H 0 1 N N N 25.231 113.621 24.952 -1.808 0.473 -1.908 H61 FDP 31 FDP H62 H62 H 0 1 N N N 23.842 112.703 24.637 -0.260 0.997 -1.203 H62 FDP 32 FDP HOP5 HOP5 H 0 0 N N N 23.352 116.012 22.037 1.164 -0.713 -5.304 HOP5 FDP 33 FDP HOP6 HOP6 H 0 0 N N N 23.010 117.655 23.792 -1.711 -0.420 -4.454 HOP6 FDP 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 FDP P1 O1P DOUB N N 1 FDP P1 O2P SING N N 2 FDP P1 O3P SING N N 3 FDP P1 O2 SING N N 4 FDP O2P HOP2 SING N N 5 FDP O3P HOP3 SING N N 6 FDP O1 C1 SING N N 7 FDP O1 HO1 SING N N 8 FDP C1 C2 SING N N 9 FDP C1 H11 SING N N 10 FDP C1 H12 SING N N 11 FDP C2 O2 SING N N 12 FDP C2 C3 SING N N 13 FDP C2 O5 SING N N 14 FDP C3 O3 SING N N 15 FDP C3 C4 SING N N 16 FDP C3 H3 SING N N 17 FDP O3 HO3 SING N N 18 FDP C4 O4 SING N N 19 FDP C4 C5 SING N N 20 FDP C4 H4 SING N N 21 FDP O4 HO4 SING N N 22 FDP C5 O5 SING N N 23 FDP C5 C6 SING N N 24 FDP C5 H5 SING N N 25 FDP C6 O6 SING N N 26 FDP C6 H61 SING N N 27 FDP C6 H62 SING N N 28 FDP O6 P2 SING N N 29 FDP P2 O4P DOUB N N 30 FDP P2 O5P SING N N 31 FDP P2 O6P SING N N 32 FDP O5P HOP5 SING N N 33 FDP O6P HOP6 SING N N 34 # # 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 FDP SMILES ACDLabs 10.04 "O=P(OC1(OC(C(O)C1O)COP(=O)(O)O)CO)(O)O" FDP SMILES_CANONICAL CACTVS 3.341 "OC[C@]1(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O)O[P](O)(O)=O" FDP SMILES CACTVS 3.341 "OC[C]1(O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O)O[P](O)(O)=O" FDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O" FDP SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O" FDP InChI InChI 1.03 "InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1" FDP InChIKey InChI 1.03 YXWOAJXNVLXPMU-ZXXMMSQZSA-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 FDP "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-di-O-phosphono-beta-D-fructofuranose" FDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate" FDP "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-Fruf2PO36PO3 # _pdbx_chem_comp_related.comp_id FDP _pdbx_chem_comp_related.related_comp_id FRU _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 FDP C1 FRU C1 "Carbohydrate core" 2 FDP C2 FRU C2 "Carbohydrate core" 3 FDP C3 FRU C3 "Carbohydrate core" 4 FDP C4 FRU C4 "Carbohydrate core" 5 FDP C5 FRU C5 "Carbohydrate core" 6 FDP C6 FRU C6 "Carbohydrate core" 7 FDP O1 FRU O1 "Carbohydrate core" 8 FDP O2 FRU O2 "Carbohydrate core" 9 FDP O3 FRU O3 "Carbohydrate core" 10 FDP O4 FRU O4 "Carbohydrate core" 11 FDP O5 FRU O5 "Carbohydrate core" 12 FDP O6 FRU O6 "Carbohydrate core" 13 FDP H11 FRU H11 "Carbohydrate core" 14 FDP H12 FRU H12 "Carbohydrate core" 15 FDP H3 FRU H3 "Carbohydrate core" 16 FDP H4 FRU H4 "Carbohydrate core" 17 FDP H5 FRU H5 "Carbohydrate core" 18 FDP H61 FRU H61 "Carbohydrate core" 19 FDP H62 FRU H62 "Carbohydrate core" 20 FDP HO1 FRU HO1 "Carbohydrate core" 21 FDP HO3 FRU HO3 "Carbohydrate core" 22 FDP HO4 FRU HO4 "Carbohydrate core" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support FDP "CARBOHYDRATE ISOMER" D PDB ? FDP "CARBOHYDRATE RING" furanose PDB ? FDP "CARBOHYDRATE ANOMER" beta PDB ? FDP "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FDP "Create component" 1999-07-08 RCSB FDP "Modify descriptor" 2011-06-04 RCSB FDP "Other modification" 2020-07-03 RCSB FDP "Modify parent residue" 2020-07-17 RCSB FDP "Modify name" 2020-07-17 RCSB FDP "Modify synonyms" 2020-07-17 RCSB FDP "Modify linking type" 2020-07-17 RCSB FDP "Modify leaving atom flag" 2020-07-17 RCSB ##