data_SDD # _chem_comp.id SDD _chem_comp.name D-sorbose _chem_comp.type D-SACCHARIDE _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-11 _chem_comp.pdbx_modified_date 2020-06-24 _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 SDD _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 3VNM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 SDD C1 C1 C 0 1 N N N -6.730 -24.360 -13.407 -2.773 0.932 -0.700 C1 SDD 1 SDD O1 O1 O 0 1 N N N -7.249 -23.115 -13.878 -4.036 1.006 -0.036 O1 SDD 2 SDD C2 C2 C 0 1 N N N -7.796 -25.186 -12.681 -1.965 -0.200 -0.120 C2 SDD 3 SDD O2 O2 O 0 1 N N N -8.559 -24.695 -11.850 -2.424 -0.875 0.770 O2 SDD 4 SDD C3 C3 C 0 1 N N R -7.480 -26.679 -12.602 -0.585 -0.491 -0.652 C3 SDD 5 SDD O3 O3 O 0 1 N N N -8.241 -27.214 -11.514 -0.215 -1.828 -0.310 O3 SDD 6 SDD C4 C4 C 0 1 N N S -5.988 -26.824 -12.297 0.416 0.488 -0.034 C4 SDD 7 SDD O4 O4 O 0 1 N N N -5.650 -25.945 -11.217 0.328 0.424 1.390 O4 SDD 8 SDD C5 C5 C 0 1 N N R -5.661 -28.283 -11.961 1.832 0.116 -0.476 C5 SDD 9 SDD O5 O5 O 0 1 N N N -4.341 -28.372 -11.420 2.092 -1.249 -0.143 O5 SDD 10 SDD C6 C6 C 0 1 N N N -5.730 -29.130 -13.233 2.842 1.016 0.238 C6 SDD 11 SDD O6 O6 O 0 1 N N N -7.053 -29.108 -13.773 4.155 0.748 -0.260 O6 SDD 12 SDD H11 H1 H 0 1 N N N -6.357 -24.937 -14.266 -2.932 0.758 -1.764 H1 SDD 13 SDD H12 H2 H 0 1 N N N -5.901 -24.160 -12.712 -2.235 1.870 -0.562 H2 SDD 14 SDD HO1 H3 H 0 1 N N N -8.060 -22.917 -13.424 -4.609 1.714 -0.359 H3 SDD 15 SDD H3 H4 H 0 1 N N N -7.725 -27.173 -13.554 -0.582 -0.378 -1.736 H4 SDD 16 SDD HO3 H5 H 0 1 N N N -8.740 -26.518 -11.103 -0.197 -2.000 0.641 H5 SDD 17 SDD H4 H6 H 0 1 N N N -5.421 -26.541 -13.196 0.186 1.501 -0.367 H6 SDD 18 SDD HO4 H7 H 0 1 N N N -4.724 -26.027 -11.019 0.521 -0.450 1.757 H7 SDD 19 SDD H5 H8 H 0 1 N N N -6.400 -28.659 -11.238 1.924 0.251 -1.554 H8 SDD 20 SDD HO5 H9 H 0 1 N N N -4.287 -27.849 -10.629 2.027 -1.443 0.802 H9 SDD 21 SDD H61 H10 H 0 1 N N N -5.453 -30.167 -12.994 2.591 2.061 0.056 H10 SDD 22 SDD H62 H11 H 0 1 N N N -5.028 -28.725 -13.977 2.813 0.817 1.309 H11 SDD 23 SDD HO6 H12 H 0 1 N N N -7.082 -29.637 -14.562 4.848 1.284 0.149 H12 SDD 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 SDD O1 C1 SING N N 1 SDD O6 C6 SING N N 2 SDD C1 C2 SING N N 3 SDD C6 C5 SING N N 4 SDD C2 C3 SING N N 5 SDD C2 O2 DOUB N N 6 SDD C3 C4 SING N N 7 SDD C3 O3 SING N N 8 SDD C4 C5 SING N N 9 SDD C4 O4 SING N N 10 SDD C5 O5 SING N N 11 SDD C1 H11 SING N N 12 SDD C1 H12 SING N N 13 SDD O1 HO1 SING N N 14 SDD C3 H3 SING N N 15 SDD O3 HO3 SING N N 16 SDD C4 H4 SING N N 17 SDD O4 HO4 SING N N 18 SDD C5 H5 SING N N 19 SDD O5 HO5 SING N N 20 SDD C6 H61 SING N N 21 SDD C6 H62 SING N N 22 SDD O6 HO6 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 SDD SMILES ACDLabs 12.01 "O=C(C(O)C(O)C(O)CO)CO" SDD InChI InChI 1.03 "InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1" SDD InChIKey InChI 1.03 BJHIKXHVCXFQLS-PYWDMBMJSA-N SDD SMILES_CANONICAL CACTVS 3.370 "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO" SDD SMILES CACTVS 3.370 "OC[CH](O)[CH](O)[CH](O)C(=O)CO" SDD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@H]([C@@H]([C@H](C(=O)CO)O)O)O)O" SDD SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(C(C(=O)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 SDD "SYSTEMATIC NAME" ACDLabs 12.01 D-sorbose SDD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R,4S,5R)-1,3,4,5,6-pentakis(oxidanyl)hexan-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SDD "Create component" 2012-02-11 PDBJ SDD "Modify atom id" 2020-06-24 RCSB ##