data_SF9 # _chem_comp.id SF9 _chem_comp.name beta-L-psicofuranose _chem_comp.type "L-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "beta-L-psicose; L-psicose; psicose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-24 _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 180.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SF9 _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 3WW2 _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 SF9 beta-L-psicose PDB ? 2 SF9 L-psicose PDB ? 3 SF9 psicose 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 SF9 C1 C1 C 0 1 N N N 26.197 -4.927 -24.874 2.384 -0.089 -0.391 C1 SF9 1 SF9 O1 O1 O 0 1 N N N 25.676 -5.880 -25.791 2.862 -1.433 -0.477 O1 SF9 2 SF9 C2 C2 C 0 1 N N S 26.666 -5.599 -23.598 1.028 -0.074 0.317 C2 SF9 3 SF9 O2 O2 O 0 1 N Y N 25.718 -6.572 -23.188 1.148 -0.626 1.629 O2 SF9 4 SF9 C3 C3 C 0 1 N N S 28.047 -6.233 -23.713 0.475 1.371 0.389 C3 SF9 5 SF9 O3 O3 O 0 1 N N N 28.744 -5.658 -24.806 0.779 2.100 -0.802 O3 SF9 6 SF9 C4 C4 C 0 1 N N R 28.760 -5.871 -22.412 -1.050 1.099 0.505 C4 SF9 7 SF9 O4 O4 O 0 1 N N N 30.071 -5.411 -22.695 -1.803 2.185 -0.036 O4 SF9 8 SF9 C5 C5 C 0 1 N N S 27.942 -4.741 -21.797 -1.221 -0.171 -0.357 C5 SF9 9 SF9 O5 O5 O 0 1 N N N 26.741 -4.603 -22.574 0.059 -0.811 -0.447 O5 SF9 10 SF9 C6 C6 C 0 1 N N N 27.515 -5.099 -20.392 -2.226 -1.116 0.306 C6 SF9 11 SF9 O6 O6 O 0 1 N N N 26.101 -5.105 -20.263 -2.467 -2.233 -0.552 O6 SF9 12 SF9 H11 H1 H 0 1 N N N 27.047 -4.407 -25.340 3.095 0.514 0.173 H11 SF9 13 SF9 H12 H2 H 0 1 N N N 25.411 -4.198 -24.628 2.275 0.323 -1.395 H12 SF9 14 SF9 HO1 H3 H 0 1 N Y N 25.389 -5.436 -26.581 3.719 -1.518 -0.916 HO1 SF9 15 SF9 HO2 H4 H 0 1 N Y N 26.017 -6.989 -22.389 1.470 -1.538 1.645 HO2 SF9 16 SF9 H3 H5 H 0 1 N N N 27.960 -7.325 -23.810 0.849 1.891 1.272 H3 SF9 17 SF9 HO3 H6 H 0 1 N Y N 29.605 -6.054 -24.877 0.452 3.010 -0.800 HO3 SF9 18 SF9 H4 H7 H 0 1 N N N 28.772 -6.739 -21.736 -1.332 0.906 1.540 H4 SF9 19 SF9 HO4 H8 H 0 1 N Y N 30.511 -5.187 -21.883 -2.761 2.063 0.012 HO4 SF9 20 SF9 H5 H9 H 0 1 N N N 28.527 -3.809 -21.793 -1.572 0.102 -1.352 H5 SF9 21 SF9 H61 H10 H 0 1 N N N 27.901 -6.099 -20.145 -1.822 -1.468 1.255 H61 SF9 22 SF9 H62 H11 H 0 1 N N N 27.935 -4.361 -19.692 -3.161 -0.586 0.483 H62 SF9 23 SF9 HO6 H12 H 0 1 N Y N 25.865 -5.333 -19.371 -3.095 -2.875 -0.195 HO6 SF9 24 # # 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 SF9 O1 C1 SING N N 1 SF9 C1 C2 SING N N 2 SF9 O3 C3 SING N N 3 SF9 C3 C2 SING N N 4 SF9 C3 C4 SING N N 5 SF9 C2 O2 SING N N 6 SF9 C2 O5 SING N N 7 SF9 O4 C4 SING N N 8 SF9 O5 C5 SING N N 9 SF9 C4 C5 SING N N 10 SF9 C5 C6 SING N N 11 SF9 C6 O6 SING N N 12 SF9 C1 H11 SING N N 13 SF9 C1 H12 SING N N 14 SF9 O1 HO1 SING N N 15 SF9 O2 HO2 SING N N 16 SF9 C3 H3 SING N N 17 SF9 O3 HO3 SING N N 18 SF9 C4 H4 SING N N 19 SF9 O4 HO4 SING N N 20 SF9 C5 H5 SING N N 21 SF9 C6 H61 SING N N 22 SF9 C6 H62 SING N N 23 SF9 O6 HO6 SING N N 24 # # 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 SF9 SMILES ACDLabs 12.01 "OC1C(O)C(OC1(O)CO)CO" SF9 InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6-/m0/s1" SF9 InChIKey InChI 1.03 RFSUNEUAIZKAJO-BXKVDMCESA-N SF9 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O" SF9 SMILES CACTVS 3.385 "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O" SF9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O)O" SF9 SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(O1)(CO)O)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 SF9 "SYSTEMATIC NAME" ACDLabs 12.01 beta-L-psicofuranose SF9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol" SF9 "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 LPsifb SF9 "COMMON NAME" GMML 1.0 b-L-psicofuranose SF9 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-L-Psif SF9 "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Psi # # 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 SF9 "CARBOHYDRATE ISOMER" L PDB ? SF9 "CARBOHYDRATE RING" furanose PDB ? SF9 "CARBOHYDRATE ANOMER" beta PDB ? SF9 "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 SF9 "Create component" 2014-07-24 PDBJ SF9 "Initial release" 2015-04-29 RCSB SF9 "Other modification" 2019-08-12 RCSB SF9 "Other modification" 2019-12-19 RCSB SF9 "Other modification" 2020-07-03 RCSB SF9 "Modify synonyms" 2020-07-17 RCSB SF9 "Modify atom id" 2020-07-17 RCSB SF9 "Modify component atom id" 2020-07-17 RCSB ##