data_RRY # _chem_comp.id RRY _chem_comp.name "1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 Cl2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-24 _chem_comp.pdbx_modified_date 2021-02-23 _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 217.047 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RRY _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 4RZT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 RRY O3 O3 O 0 1 N N N -66.483 -22.119 186.216 -1.505 2.601 0.691 O3 RRY 1 RRY C3 C3 C 0 1 N N S -67.576 -21.841 185.249 -0.887 1.684 -0.214 C3 RRY 2 RRY C4 C4 C 0 1 N N S -68.950 -21.468 185.891 0.654 1.806 -0.142 C4 RRY 3 RRY O4 O4 O 0 1 N N N -69.829 -22.623 185.917 1.159 2.550 -1.253 O4 RRY 4 RRY C5 C5 C 0 1 N N S -69.466 -20.404 184.925 1.102 0.324 -0.220 C5 RRY 5 RRY C6 C6 C 0 1 N N N -70.588 -19.543 185.521 2.480 0.144 0.420 C6 RRY 6 RRY CL6 CL6 CL 0 1 N N N -70.488 -17.809 184.919 3.034 -1.556 0.183 CL6 RRY 7 RRY O5 O5 O 0 1 N N N -68.270 -19.628 184.731 0.093 -0.373 0.541 O5 RRY 8 RRY C2 C2 C 0 1 N N S -67.259 -20.626 184.383 -1.171 0.231 0.214 C2 RRY 9 RRY C1 C1 C 0 1 N N N -67.496 -21.001 182.952 -1.829 -0.532 -0.937 C1 RRY 10 RRY CL1 CL1 CL 0 1 N N N -66.247 -22.070 182.376 -2.156 -2.230 -0.424 CL1 RRY 11 RRY O2 O2 O 0 1 N N N -65.873 -20.265 184.521 -2.025 0.219 1.360 O2 RRY 12 RRY HO3 HO3 H 0 1 N N N -65.688 -22.336 185.743 -1.311 3.530 0.503 HO3 RRY 13 RRY H3 H3 H 0 1 N N N -67.721 -22.716 184.598 -1.237 1.859 -1.231 H3 RRY 14 RRY H4 H4 H 0 1 N N N -68.800 -21.044 186.895 0.965 2.258 0.799 H4 RRY 15 RRY HO4 HO4 H 0 1 N N N -70.659 -22.381 186.310 2.120 2.654 -1.253 HO4 RRY 16 RRY H5 H5 H 0 1 N N N -69.803 -20.871 183.987 1.112 -0.020 -1.254 H5 RRY 17 RRY H61 H61 H 0 1 N N N -71.560 -19.968 185.230 3.190 0.826 -0.047 H61 RRY 18 RRY H62 H62 H 0 1 N N N -70.500 -19.548 186.617 2.417 0.360 1.487 H62 RRY 19 RRY H11 H11 H 0 1 N N N -68.470 -21.506 182.868 -2.767 -0.047 -1.205 H11 RRY 20 RRY H12 H12 H 0 1 N N N -67.502 -20.089 182.337 -1.162 -0.535 -1.799 H12 RRY 21 RRY HO2 HO2 H 0 1 N Y N -65.687 -19.508 183.978 -2.242 -0.667 1.680 HO2 RRY 22 # # 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 RRY O3 C3 SING N N 1 RRY C3 C4 SING N N 2 RRY C3 C2 SING N N 3 RRY C4 O4 SING N N 4 RRY C4 C5 SING N N 5 RRY C5 C6 SING N N 6 RRY C5 O5 SING N N 7 RRY C6 CL6 SING N N 8 RRY O5 C2 SING N N 9 RRY C2 C1 SING N N 10 RRY C2 O2 SING N N 11 RRY C1 CL1 SING N N 12 RRY O3 HO3 SING N N 13 RRY C3 H3 SING N N 14 RRY C4 H4 SING N N 15 RRY O4 HO4 SING N N 16 RRY C5 H5 SING N N 17 RRY C6 H61 SING N N 18 RRY C6 H62 SING N N 19 RRY C1 H11 SING N N 20 RRY C1 H12 SING N N 21 RRY O2 HO2 SING N N 22 # # 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 RRY SMILES ACDLabs 12.01 "OC1C(O)C(CCl)OC1(CCl)O" RRY InChI InChI 1.03 "InChI=1S/C6H10Cl2O4/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,9-11H,1-2H2/t3-,4-,5+,6-/m1/s1" RRY InChIKey InChI 1.03 DPQRLGLZWCGBGE-ARQDHWQXSA-N RRY SMILES_CANONICAL CACTVS 3.385 "O[C@H]1[C@H](O)[C@@](O)(CCl)O[C@@H]1CCl" RRY SMILES CACTVS 3.385 "O[CH]1[CH](O)[C](O)(CCl)O[CH]1CCl" RRY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@@H]([C@](O1)(CCl)O)O)O)Cl" RRY SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(O1)(CCl)O)O)O)Cl" # # 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 RRY "SYSTEMATIC NAME" ACDLabs 12.01 "1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose" RRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{S},4~{S},5~{S})-2,5-bis(chloromethyl)oxolane-2,3,4-triol" # # 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 RRY "CARBOHYDRATE ISOMER" D PDB ? RRY "CARBOHYDRATE RING" furanose PDB ? RRY "CARBOHYDRATE ANOMER" beta PDB ? RRY "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 RRY "Create component" 2020-02-24 RCSB RRY "Initial release" 2020-07-29 RCSB RRY "Other modification" 2021-02-23 RCSB ##