data_PSV # _chem_comp.id PSV _chem_comp.name alpha-D-psicofuranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-D-psicose; D-psicose; psicose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-10 _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 PSV _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 3ITO _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 PSV alpha-D-psicose PDB ? 2 PSV D-psicose PDB ? 3 PSV 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 PSV C1 C1 C 0 1 N N N -41.964 4.446 13.456 2.241 -0.499 -0.843 C1 PSV 1 PSV O1 O1 O 0 1 N N N -40.637 4.844 13.752 2.753 -1.747 -0.371 O1 PSV 2 PSV C2 C2 C 0 1 N N S -42.045 3.701 12.136 1.105 -0.035 0.071 C2 PSV 3 PSV O2 O2 O 0 1 N Y N -41.255 2.525 12.185 1.588 0.114 1.408 O2 PSV 4 PSV C3 C3 C 0 1 N N R -43.486 3.375 11.741 0.540 1.306 -0.435 C3 PSV 5 PSV O3 O3 O 0 1 N N N -43.508 2.153 11.017 0.687 2.319 0.563 O3 PSV 6 PSV C4 C4 C 0 1 N N S -43.873 4.528 10.812 -0.957 1.012 -0.696 C4 PSV 7 PSV O4 O4 O 0 1 N N N -44.789 4.080 9.824 -1.775 2.100 -0.260 O4 PSV 8 PSV C5 C5 C 0 1 N N R -42.544 4.910 10.167 -1.199 -0.247 0.176 C5 PSV 9 PSV O5 O5 O 0 1 N N N -41.516 4.557 11.110 0.033 -0.992 0.043 O5 PSV 10 PSV C6 C6 C 0 1 N N N -42.405 6.388 9.876 -2.380 -1.056 -0.362 C6 PSV 11 PSV O6 O6 O 0 1 N N N -41.453 6.612 8.846 -2.654 -2.144 0.523 O6 PSV 12 PSV H11 H1 H 0 1 N N N -42.597 5.344 13.395 3.037 0.245 -0.841 H11 PSV 13 PSV H12 H1A H 0 1 N N N -42.322 3.784 14.258 1.862 -0.623 -1.858 H12 PSV 14 PSV HO1 HO1 H 0 1 N Y N -40.622 5.306 14.582 3.478 -2.102 -0.904 HO1 PSV 15 PSV HO2 HO2 H 0 1 N Y N -41.314 2.068 11.354 1.954 -0.697 1.787 HO2 PSV 16 PSV H3 H3 H 0 1 N N N -44.162 3.268 12.602 1.037 1.606 -1.357 H3 PSV 17 PSV HO3 HO3 H 0 1 N Y N -44.402 1.947 10.770 0.347 3.184 0.298 HO3 PSV 18 PSV H4 H4 H 0 1 N N N -44.362 5.364 11.334 -1.133 0.795 -1.750 H4 PSV 19 PSV HO4 HO4 H 0 1 N Y N -45.021 4.804 9.255 -2.721 1.963 -0.403 HO4 PSV 20 PSV H5 H5 H 0 1 N N N -42.474 4.386 9.202 -1.366 0.033 1.216 H5 PSV 21 PSV H61 H6 H 0 1 N N N -43.380 6.784 9.555 -3.258 -0.415 -0.433 H61 PSV 22 PSV H62 H6A H 0 1 N N N -42.073 6.904 10.789 -2.134 -1.445 -1.351 H62 PSV 23 PSV HO6 HO6 H 0 1 N Y N -41.380 7.544 8.678 -3.393 -2.702 0.243 HO6 PSV 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 PSV C2 C1 SING N N 1 PSV C1 O1 SING N N 2 PSV C1 H11 SING N N 3 PSV C1 H12 SING N N 4 PSV O1 HO1 SING N N 5 PSV O5 C2 SING N N 6 PSV C3 C2 SING N N 7 PSV C2 O2 SING N N 8 PSV O2 HO2 SING N N 9 PSV C4 C3 SING N N 10 PSV O3 C3 SING N N 11 PSV C3 H3 SING N N 12 PSV O3 HO3 SING N N 13 PSV O4 C4 SING N N 14 PSV C5 C4 SING N N 15 PSV C4 H4 SING N N 16 PSV O4 HO4 SING N N 17 PSV C6 C5 SING N N 18 PSV C5 O5 SING N N 19 PSV C5 H5 SING N N 20 PSV O6 C6 SING N N 21 PSV C6 H61 SING N N 22 PSV C6 H62 SING N N 23 PSV 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 PSV SMILES ACDLabs 11.02 "OC1C(O)C(OC1(O)CO)CO" PSV SMILES_CANONICAL CACTVS 3.352 "OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O" PSV SMILES CACTVS 3.352 "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O" PSV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]1[C@H]([C@H]([C@@](O1)(CO)O)O)O)O" PSV SMILES "OpenEye OEToolkits" 1.7.0 "C(C1C(C(C(O1)(CO)O)O)O)O" PSV 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+/m1/s1" PSV InChIKey InChI 1.03 RFSUNEUAIZKAJO-KAZBKCHUSA-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 PSV "SYSTEMATIC NAME" ACDLabs 11.02 alpha-D-psicofuranose PSV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol" PSV "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DPsifa PSV "COMMON NAME" GMML 1.0 a-D-psicofuranose PSV "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Psif PSV "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 PSV "CARBOHYDRATE ISOMER" D PDB ? PSV "CARBOHYDRATE RING" furanose PDB ? PSV "CARBOHYDRATE ANOMER" alpha PDB ? PSV "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 PSV "Create component" 2009-09-10 PDBJ PSV "Modify descriptor" 2011-06-04 RCSB PSV "Other modification" 2019-08-12 RCSB PSV "Other modification" 2019-12-19 RCSB PSV "Other modification" 2020-07-03 RCSB PSV "Modify synonyms" 2020-07-17 RCSB PSV "Modify atom id" 2020-07-17 RCSB PSV "Modify component atom id" 2020-07-17 RCSB ##