data_PUF # _chem_comp.id PUF _chem_comp.name 6-deoxy-alpha-L-psicofuranose _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-deoxy-alpha-L-psicose; 6-deoxy-L-psicose; 6-deoxy-psicose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-30 _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 164.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PUF _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 4YTT _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 PUF 6-deoxy-alpha-L-psicose PDB ? 2 PUF 6-deoxy-L-psicose PDB ? 3 PUF 6-deoxy-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 PUF C1 C1 C 0 1 N N N -0.544 -34.357 19.136 -2.153 0.135 -0.732 C1 PUF 1 PUF O1 O1 O 0 1 N N N -1.422 -33.388 19.688 -3.124 -0.660 -0.048 O1 PUF 2 PUF C2 C2 C 0 1 N N R -0.517 -35.608 19.988 -0.830 0.096 0.035 C2 PUF 3 PUF O2 O2 O 0 1 N Y N -1.794 -36.234 19.972 -1.017 0.561 1.373 O2 PUF 4 PUF C3 C3 C 0 1 N N S -0.074 -35.349 21.426 0.236 0.950 -0.687 C3 PUF 5 PUF O3 O3 O 0 1 N N N -0.823 -36.176 22.303 0.340 2.239 -0.080 O3 PUF 6 PUF C4 C4 C 0 1 N N R 1.392 -35.771 21.461 1.547 0.154 -0.496 C4 PUF 7 PUF O4 O4 O 0 1 N N N 1.686 -36.412 22.693 2.500 0.928 0.235 O4 PUF 8 PUF C5 C5 C 0 1 N N S 1.532 -36.761 20.303 1.118 -1.086 0.319 C5 PUF 9 PUF O5 O5 O 0 1 N N N 0.439 -36.507 19.402 -0.290 -1.244 0.037 O5 PUF 10 PUF C6 C6 C 0 1 N N N 2.815 -36.581 19.520 1.897 -2.320 -0.141 C6 PUF 11 PUF H11 H1 H 0 1 N N N -0.886 -34.618 18.124 -2.003 -0.259 -1.737 H11 PUF 12 PUF H12 H2 H 0 1 N N N 0.471 -33.935 19.083 -2.506 1.165 -0.795 H12 PUF 13 PUF HO1 H3 H 0 1 N Y N -1.424 -32.613 19.139 -3.989 -0.681 -0.479 HO1 PUF 14 PUF HO2 H4 H 0 1 N Y N -1.770 -37.018 20.508 -1.659 0.047 1.882 HO2 PUF 15 PUF H3 H5 H 0 1 N N N -0.175 -34.282 21.674 -0.003 1.043 -1.746 H3 PUF 16 PUF HO3 H6 H 0 1 N Y N -0.550 -36.017 23.199 0.995 2.817 -0.494 HO3 PUF 17 PUF H4 H7 H 0 1 N N N 2.041 -34.899 21.292 1.957 -0.143 -1.461 H4 PUF 18 PUF HO4 H8 H 0 1 N Y N 1.596 -35.789 23.404 3.342 0.477 0.384 HO4 PUF 19 PUF H5 H9 H 0 1 N N N 1.481 -37.788 20.694 1.275 -0.914 1.383 H5 PUF 20 PUF H61 H10 H 0 1 N N N 3.676 -36.768 20.178 2.964 -2.151 0.005 H61 PUF 21 PUF H62 H11 H 0 1 N N N 2.835 -37.291 18.680 1.583 -3.186 0.443 H62 PUF 22 PUF H12A H12 H 0 0 N N N 2.866 -35.553 19.132 1.698 -2.503 -1.197 H12A PUF 23 # # 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 PUF C1 O1 SING N N 1 PUF C1 C2 SING N N 2 PUF O5 C2 SING N N 3 PUF O5 C5 SING N N 4 PUF C6 C5 SING N N 5 PUF O2 C2 SING N N 6 PUF C2 C3 SING N N 7 PUF C5 C4 SING N N 8 PUF C3 C4 SING N N 9 PUF C3 O3 SING N N 10 PUF C4 O4 SING N N 11 PUF C1 H11 SING N N 12 PUF C1 H12 SING N N 13 PUF O1 HO1 SING N N 14 PUF O2 HO2 SING N N 15 PUF C3 H3 SING N N 16 PUF O3 HO3 SING N N 17 PUF C4 H4 SING N N 18 PUF O4 HO4 SING N N 19 PUF C5 H5 SING N N 20 PUF C6 H61 SING N N 21 PUF C6 H62 SING N N 22 PUF C6 H12A SING N N 23 # # 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 PUF SMILES ACDLabs 12.01 "C(O)C1(C(C(O)C(O1)C)O)O" PUF InChI InChI 1.03 "InChI=1S/C6H12O5/c1-3-4(8)5(9)6(10,2-7)11-3/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6+/m0/s1" PUF InChIKey InChI 1.03 CJJCPDZKQKUXSS-OMMKOOBNSA-N PUF SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O" PUF SMILES CACTVS 3.385 "C[CH]1O[C](O)(CO)[CH](O)[CH]1O" PUF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1[C@@H]([C@@H]([C@](O1)(CO)O)O)O" PUF SMILES "OpenEye OEToolkits" 1.9.2 "CC1C(C(C(O1)(CO)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 PUF "SYSTEMATIC NAME" ACDLabs 12.01 6-deoxy-alpha-L-psicofuranose PUF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methyl-oxolane-2,3,4-triol" PUF "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-L-6-deoxy-Psif # # 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 PUF "CARBOHYDRATE ISOMER" L PDB ? PUF "CARBOHYDRATE RING" furanose PDB ? PUF "CARBOHYDRATE ANOMER" alpha PDB ? PUF "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 PUF "Create component" 2015-03-30 PDBJ PUF "Initial release" 2016-03-23 RCSB PUF "Other modification" 2020-07-03 RCSB PUF "Modify synonyms" 2020-07-17 RCSB PUF "Modify internal type" 2020-07-17 RCSB PUF "Modify linking type" 2020-07-17 RCSB PUF "Modify atom id" 2020-07-17 RCSB PUF "Modify component atom id" 2020-07-17 RCSB PUF "Modify leaving atom flag" 2020-07-17 RCSB ##