data_P6P # _chem_comp.id P6P _chem_comp.name 6-O-phosphono-alpha-D-fructofuranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O9 P" _chem_comp.mon_nstd_parent_comp_id Z9N _chem_comp.pdbx_synonyms "alpha fructose-6-phosphate; 6-O-phosphono-alpha-D-fructose; 6-O-phosphono-D-fructose; 6-O-phosphono-fructose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-17 _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 P6P _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 3IFC _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 P6P "alpha fructose-6-phosphate" PDB ? 2 P6P 6-O-phosphono-alpha-D-fructose PDB ? 3 P6P 6-O-phosphono-D-fructose PDB ? 4 P6P 6-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 P6P P P P 0 1 N N N -9.033 -89.182 41.263 3.341 -0.242 0.095 P P6P 1 P6P C1 C1 C 0 1 N N N -10.641 -83.649 40.900 -3.294 -1.520 0.517 C1 P6P 2 P6P O1 O1 O 0 1 N N N -9.529 -82.868 40.491 -2.954 -2.829 0.057 O1 P6P 3 P6P C2 C2 C 0 1 N N S -11.439 -84.240 39.721 -2.503 -0.478 -0.277 C2 P6P 4 P6P O2 O2 O 0 1 N Y N -12.844 -83.868 39.869 -2.798 -0.588 -1.671 O2 P6P 5 P6P C3 C3 C 0 1 N N S -10.992 -83.952 38.249 -2.826 0.945 0.230 C3 P6P 6 P6P O3 O3 O 0 1 N N N -10.478 -82.599 37.966 -3.292 0.901 1.581 O3 P6P 7 P6P C4 C4 C 0 1 N N S -10.083 -85.181 37.961 -1.475 1.690 0.145 C4 P6P 8 P6P O4 O4 O 0 1 N N N -10.143 -85.772 36.666 -1.570 2.796 -0.754 O4 P6P 9 P6P C5 C5 C 0 1 N N R -10.510 -86.297 38.941 -0.496 0.629 -0.405 C5 P6P 10 P6P O5 O5 O 0 1 N N N -11.308 -85.658 39.930 -1.086 -0.641 -0.049 O5 P6P 11 P6P C6 C6 C 0 1 N N N -9.356 -87.060 39.628 0.878 0.781 0.252 C6 P6P 12 P6P O6 O6 O 0 1 N N N -9.842 -87.923 40.661 1.798 -0.130 -0.351 O6 P6P 13 P6P O1P O1P O 0 1 N N N -10.092 -90.066 41.874 4.043 -1.453 -0.701 O1P P6P 14 P6P O2P O2P O 0 1 N N N -8.124 -88.779 42.383 4.100 1.136 -0.247 O2P P6P 15 P6P O3P O3P O 0 1 N N N -8.207 -89.842 40.136 3.416 -0.499 1.550 O3P P6P 16 P6P H11 H1 H 0 1 N N N -11.316 -83.006 41.484 -4.361 -1.351 0.375 H11 P6P 17 P6P H12 H1A H 0 1 N N N -10.269 -84.482 41.515 -3.049 -1.432 1.576 H12 P6P 18 P6P HO1 HO1 H 0 1 N Y N -9.078 -82.532 41.257 -3.419 -3.541 0.517 HO1 P6P 19 P6P HO2 HO2 H 0 1 N Y N -13.345 -84.228 39.147 -2.592 -1.454 -2.050 HO2 P6P 20 P6P H3 H3 H 0 1 N N N -11.820 -83.880 37.528 -3.566 1.420 -0.413 H3 P6P 21 P6P HO3 HO3 H 0 1 N Y N -10.238 -82.536 37.049 -3.510 1.767 1.950 HO3 P6P 22 P6P H4 H4 H 0 1 N N N -9.061 -84.788 38.063 -1.161 2.025 1.133 H4 P6P 23 P6P HO4 HO4 H 0 1 N Y N -9.543 -86.507 36.625 -2.217 3.465 -0.488 HO4 P6P 24 P6P H5 H5 H 0 1 N N N -11.038 -87.070 38.364 -0.410 0.717 -1.488 H5 P6P 25 P6P H61 H6 H 0 1 N N N -8.834 -87.668 38.874 1.234 1.802 0.116 H61 P6P 26 P6P H62 H6A H 0 1 N N N -8.663 -86.330 40.072 0.797 0.564 1.317 H62 P6P 27 P6P HO1P HO1P H 0 0 N N N -10.078 -90.916 41.451 4.977 -1.579 -0.481 HO1P P6P 28 P6P HO2P HO2P H 0 0 N N N -7.230 -89.014 42.166 4.090 1.368 -1.186 HO2P P6P 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 P6P O3P P DOUB N N 1 P6P O6 P SING N N 2 P6P P O1P SING N N 3 P6P P O2P SING N N 4 P6P C2 C1 SING N N 5 P6P O1 C1 SING N N 6 P6P C1 H11 SING N N 7 P6P C1 H12 SING N N 8 P6P O1 HO1 SING N N 9 P6P C3 C2 SING N N 10 P6P C2 O2 SING N N 11 P6P C2 O5 SING N N 12 P6P O2 HO2 SING N N 13 P6P C4 C3 SING N N 14 P6P O3 C3 SING N N 15 P6P C3 H3 SING N N 16 P6P O3 HO3 SING N N 17 P6P O4 C4 SING N N 18 P6P C4 C5 SING N N 19 P6P C4 H4 SING N N 20 P6P O4 HO4 SING N N 21 P6P C5 C6 SING N N 22 P6P C5 O5 SING N N 23 P6P C5 H5 SING N N 24 P6P C6 O6 SING N N 25 P6P C6 H61 SING N N 26 P6P C6 H62 SING N N 27 P6P O1P HO1P SING N N 28 P6P 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 P6P SMILES ACDLabs 11.02 "O=P(O)(O)OCC1OC(O)(CO)C(O)C1O" P6P SMILES_CANONICAL CACTVS 3.352 "OC[C@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O" P6P SMILES CACTVS 3.352 "OC[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O" P6P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)O)O)O)OP(=O)(O)O" P6P SMILES "OpenEye OEToolkits" 1.7.0 "C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O" P6P InChI InChI 1.03 "InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1" P6P InChIKey InChI 1.03 BGWGXPAPYGQALX-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 P6P "SYSTEMATIC NAME" ACDLabs 11.02 6-O-phosphono-alpha-D-fructofuranose P6P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate" P6P "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Fruf6PO3 # _pdbx_chem_comp_related.comp_id P6P _pdbx_chem_comp_related.related_comp_id Z9N _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 P6P C1 Z9N C1 "Carbohydrate core" 2 P6P C2 Z9N C2 "Carbohydrate core" 3 P6P C3 Z9N C3 "Carbohydrate core" 4 P6P C4 Z9N C4 "Carbohydrate core" 5 P6P C5 Z9N C5 "Carbohydrate core" 6 P6P C6 Z9N C6 "Carbohydrate core" 7 P6P O1 Z9N O1 "Carbohydrate core" 8 P6P O2 Z9N O2 "Carbohydrate core" 9 P6P O3 Z9N O3 "Carbohydrate core" 10 P6P O4 Z9N O4 "Carbohydrate core" 11 P6P O5 Z9N O5 "Carbohydrate core" 12 P6P O6 Z9N O6 "Carbohydrate core" 13 P6P H11 Z9N H11 "Carbohydrate core" 14 P6P H12 Z9N H12 "Carbohydrate core" 15 P6P H3 Z9N H3 "Carbohydrate core" 16 P6P H4 Z9N H4 "Carbohydrate core" 17 P6P H5 Z9N H5 "Carbohydrate core" 18 P6P H61 Z9N H61 "Carbohydrate core" 19 P6P H62 Z9N H62 "Carbohydrate core" 20 P6P HO1 Z9N HO1 "Carbohydrate core" 21 P6P HO2 Z9N HO2 "Carbohydrate core" 22 P6P HO3 Z9N HO3 "Carbohydrate core" 23 P6P HO4 Z9N 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 P6P "CARBOHYDRATE ISOMER" D PDB ? P6P "CARBOHYDRATE RING" furanose PDB ? P6P "CARBOHYDRATE ANOMER" alpha PDB ? P6P "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 P6P "Create component" 2009-08-17 PDBJ P6P "Modify descriptor" 2011-06-04 RCSB P6P "Other modification" 2020-07-03 RCSB P6P "Modify parent residue" 2020-07-17 RCSB P6P "Modify synonyms" 2020-07-17 RCSB P6P "Modify linking type" 2020-07-17 RCSB P6P "Modify atom id" 2020-07-17 RCSB P6P "Modify component atom id" 2020-07-17 RCSB P6P "Modify leaving atom flag" 2020-07-17 RCSB ##