data_F1X # _chem_comp.id F1X _chem_comp.name 1-O-phosphono-beta-D-fructofuranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O9 P" _chem_comp.mon_nstd_parent_comp_id FRU _chem_comp.pdbx_synonyms "beta D-Fructose 1-phosphate; 1-O-phosphono-beta-D-fructose; 1-O-phosphono-D-fructose; 1-O-phosphono-fructose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-04 _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 260.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1X _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 3O75 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 F1X "beta D-Fructose 1-phosphate" PDB ? 2 F1X 1-O-phosphono-beta-D-fructose PDB ? 3 F1X 1-O-phosphono-D-fructose PDB ? 4 F1X 1-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 F1X C1 C1 C 0 1 N N N -0.822 4.116 4.312 0.680 0.741 0.339 C1 F1X 1 F1X O1 O1 O 0 1 N N N -1.188 3.671 3.015 1.660 -0.044 -0.344 O1 F1X 2 F1X P1 P1 P 0 1 N N N -0.715 4.526 1.738 3.186 -0.167 0.153 P1 F1X 3 F1X C2 C2 C 0 1 N N R -2.028 4.766 4.967 -0.659 0.637 -0.396 C2 F1X 4 F1X O2 O2 O 0 1 N Y N -2.727 5.574 4.011 -0.512 1.107 -1.737 O2 F1X 5 F1X C3 C3 C 0 1 N N S -1.594 5.621 6.149 -1.726 1.474 0.341 C3 F1X 6 F1X O3 O3 O 0 1 N N N -1.139 6.909 5.741 -1.933 2.727 -0.315 O3 F1X 7 F1X C4 C4 C 0 1 N N S -2.864 5.665 6.961 -2.987 0.575 0.225 C4 F1X 8 F1X O4 O4 O 0 1 N N N -2.668 6.055 8.323 -3.881 0.797 1.318 O4 F1X 9 F1X C5 C5 C 0 1 N N R -3.240 4.201 6.843 -2.351 -0.836 0.302 C5 F1X 10 F1X O5 O5 O 0 1 N N N -2.936 3.802 5.501 -1.105 -0.724 -0.403 O5 F1X 11 F1X C6 C6 C 0 1 N N N -4.684 3.986 7.224 -3.256 -1.864 -0.378 C6 F1X 12 F1X O6 O6 O 0 1 N N N -4.647 3.746 8.625 -2.711 -3.173 -0.196 O6 F1X 13 F1X O1P O1P O 0 1 N N N -1.306 5.894 1.959 3.228 -0.909 1.581 O1P F1X 14 F1X O2P O2P O 0 1 N N N 0.788 4.491 1.805 4.033 -1.018 -0.919 O2P F1X 15 F1X O3P O3P O 0 1 N N N -1.319 3.787 0.570 3.773 1.186 0.283 O3P F1X 16 F1X H11 H1 H 0 1 N N N -0.489 3.260 4.917 0.564 0.371 1.358 H11 F1X 17 F1X H12 H1A H 0 1 N N N -0.003 4.847 4.235 1.001 1.782 0.364 H12 F1X 18 F1X HO2 HO2 H 0 1 N Y N -3.480 5.977 4.427 0.142 0.620 -2.256 HO2 F1X 19 F1X H3 H3 H 0 1 N N N -0.733 5.226 6.708 -1.451 1.623 1.385 H3 F1X 20 F1X HO3 HO3 H 0 1 N Y N -0.878 7.410 6.505 -2.595 3.289 0.110 HO3 F1X 21 F1X H4 H4 H 0 1 N N N -3.608 6.400 6.619 -3.492 0.727 -0.729 H4 F1X 22 F1X HO4 HO4 H 0 1 N Y N -3.504 6.062 8.774 -4.682 0.257 1.287 HO4 F1X 23 F1X H5 H5 H 0 1 N N N -2.667 3.573 7.542 -2.176 -1.115 1.341 H5 F1X 24 F1X H61 H6 H 0 1 N N N -5.294 4.870 6.988 -4.252 -1.821 0.063 H61 F1X 25 F1X H62 H6A H 0 1 N N N -5.115 3.129 6.685 -3.321 -1.643 -1.444 H62 F1X 26 F1X HO6 HO6 H 0 1 N Y N -5.529 3.599 8.945 -3.234 -3.877 -0.603 HO6 F1X 27 F1X HO1P HO1P H 0 0 N N N -1.976 6.059 1.306 2.859 -1.803 1.571 HO1P F1X 28 F1X HO2P HO2P H 0 0 N N N 1.126 3.990 1.072 4.964 -1.132 -0.684 HO2P F1X 29 # # 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 F1X O1 C1 SING N N 1 F1X C1 C2 SING N N 2 F1X C1 H11 SING N N 3 F1X C1 H12 SING N N 4 F1X P1 O1 SING N N 5 F1X O3P P1 DOUB N N 6 F1X P1 O2P SING N N 7 F1X P1 O1P SING N N 8 F1X O2 C2 SING N N 9 F1X C2 O5 SING N N 10 F1X C2 C3 SING N N 11 F1X O2 HO2 SING N N 12 F1X O3 C3 SING N N 13 F1X C3 C4 SING N N 14 F1X C3 H3 SING N N 15 F1X O3 HO3 SING N N 16 F1X C5 C4 SING N N 17 F1X C4 O4 SING N N 18 F1X C4 H4 SING N N 19 F1X O4 HO4 SING N N 20 F1X O5 C5 SING N N 21 F1X C5 C6 SING N N 22 F1X C5 H5 SING N N 23 F1X C6 O6 SING N N 24 F1X C6 H61 SING N N 25 F1X C6 H62 SING N N 26 F1X O6 HO6 SING N N 27 F1X O1P HO1P SING N N 28 F1X O2P HO2P SING N N 29 # # 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 F1X SMILES ACDLabs 12.01 "O=P(OCC1(O)OC(C(O)C1O)CO)(O)O" F1X SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1O[C@](O)(CO[P](O)(O)=O)[C@@H](O)[C@@H]1O" F1X SMILES CACTVS 3.370 "OC[CH]1O[C](O)(CO[P](O)(O)=O)[CH](O)[CH]1O" F1X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O" F1X SMILES "OpenEye OEToolkits" 1.7.0 "C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O" F1X InChI InChI 1.03 "InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1" F1X InChIKey InChI 1.03 RHKKZBWRNHGJEZ-ARQDHWQXSA-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 F1X "SYSTEMATIC NAME" ACDLabs 12.01 1-O-phosphono-beta-D-fructofuranose F1X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate" # _pdbx_chem_comp_related.comp_id F1X _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 F1X C1 FRU C1 "Carbohydrate core" 2 F1X C2 FRU C2 "Carbohydrate core" 3 F1X C3 FRU C3 "Carbohydrate core" 4 F1X C4 FRU C4 "Carbohydrate core" 5 F1X C5 FRU C5 "Carbohydrate core" 6 F1X C6 FRU C6 "Carbohydrate core" 7 F1X O1 FRU O1 "Carbohydrate core" 8 F1X O2 FRU O2 "Carbohydrate core" 9 F1X O3 FRU O3 "Carbohydrate core" 10 F1X O4 FRU O4 "Carbohydrate core" 11 F1X O5 FRU O5 "Carbohydrate core" 12 F1X O6 FRU O6 "Carbohydrate core" 13 F1X H11 FRU H11 "Carbohydrate core" 14 F1X H12 FRU H12 "Carbohydrate core" 15 F1X H3 FRU H3 "Carbohydrate core" 16 F1X H4 FRU H4 "Carbohydrate core" 17 F1X H5 FRU H5 "Carbohydrate core" 18 F1X H61 FRU H61 "Carbohydrate core" 19 F1X H62 FRU H62 "Carbohydrate core" 20 F1X HO2 FRU HO2 "Carbohydrate core" 21 F1X HO3 FRU HO3 "Carbohydrate core" 22 F1X HO4 FRU HO4 "Carbohydrate core" 23 F1X HO6 FRU HO6 "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 F1X "CARBOHYDRATE ISOMER" D PDB ? F1X "CARBOHYDRATE RING" furanose PDB ? F1X "CARBOHYDRATE ANOMER" beta PDB ? F1X "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 F1X "Create component" 2010-08-04 PDBJ F1X "Modify descriptor" 2011-06-04 RCSB F1X "Other modification" 2020-07-03 RCSB F1X "Modify parent residue" 2020-07-17 RCSB F1X "Modify synonyms" 2020-07-17 RCSB F1X "Modify linking type" 2020-07-17 RCSB F1X "Modify atom id" 2020-07-17 RCSB F1X "Modify component atom id" 2020-07-17 RCSB F1X "Modify leaving atom flag" 2020-07-17 RCSB ##