data_SOL # _chem_comp.id SOL _chem_comp.name L-sorbose _chem_comp.type L-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 2010-05-14 _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 SOL _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 3AI3 _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 SOL C1 C1 C 0 1 N N N 43.179 135.304 114.113 -2.731 -0.973 -0.663 C1 SOL 1 SOL O1 O1 O 0 1 N N N 42.291 134.305 113.610 -4.007 -1.041 -0.024 O1 SOL 2 SOL C2 C2 C 0 1 N N N 42.466 136.619 114.322 -1.968 0.215 -0.136 C2 SOL 3 SOL O2 O2 O 0 1 N N N 41.251 136.719 114.132 -2.465 0.929 0.701 O2 SOL 4 SOL C3 C3 C 0 1 N N S 43.290 137.783 114.830 -0.584 0.511 -0.653 C3 SOL 5 SOL O3 O3 O 0 1 N N N 44.569 137.312 115.303 -0.212 1.840 -0.284 O3 SOL 6 SOL C4 C4 C 0 1 N N R 43.623 138.933 113.866 0.410 -0.483 -0.048 C4 SOL 7 SOL O4 O4 O 0 1 N N N 43.141 140.143 114.455 0.314 -0.445 1.377 O4 SOL 8 SOL C5 C5 C 0 1 N N S 43.158 138.859 112.407 1.831 -0.106 -0.474 C5 SOL 9 SOL O5 O5 O 0 1 N N N 42.272 139.947 112.091 2.092 1.251 -0.113 O5 SOL 10 SOL C6 C6 C 0 1 N N N 44.366 138.921 111.478 2.834 -1.023 0.229 C6 SOL 11 SOL O6 O6 O 0 1 N N N 45.028 140.186 111.579 4.150 -0.750 -0.255 O6 SOL 12 SOL H11 H1 H 0 1 N N N 43.587 134.964 115.076 -2.172 -1.885 -0.456 H1 SOL 13 SOL H12 H1A H 0 1 N N N 43.994 135.453 113.389 -2.869 -0.868 -1.739 H1A SOL 14 SOL HO1 HO1 H 0 1 N N N 41.417 134.668 113.532 -4.554 -1.783 -0.315 HO1 SOL 15 SOL H3 H3 H 0 1 N N N 42.618 138.201 115.594 -0.574 0.419 -1.739 H3 SOL 16 SOL HO3 HO3 H 0 1 N N N 45.080 138.047 115.620 -0.199 1.995 0.670 HO3 SOL 17 SOL H4 H4 H 0 1 N N N 44.715 138.869 113.754 0.179 -1.488 -0.401 H4 SOL 18 SOL HO4 HO4 H 0 1 N N N 43.333 140.874 113.880 0.507 0.421 1.761 HO4 SOL 19 SOL H5 H5 H 0 1 N N N 42.620 137.910 112.269 1.929 -0.221 -1.554 H5 SOL 20 SOL HO5 HO5 H 0 1 N N N 41.998 139.880 111.184 2.023 1.427 0.835 HO5 SOL 21 SOL H61 H6 H 0 1 N N N 45.072 138.125 111.757 2.798 -0.844 1.304 H6 SOL 22 SOL H62 H6A H 0 1 N N N 44.027 138.777 110.441 2.580 -2.063 0.026 H6A SOL 23 SOL HO6 HO6 H 0 1 N N N 45.775 140.201 110.993 4.839 -1.296 0.148 HO6 SOL 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 SOL C1 O1 SING N N 1 SOL C1 C2 SING N N 2 SOL C2 O2 DOUB N N 3 SOL C2 C3 SING N N 4 SOL C3 O3 SING N N 5 SOL C3 C4 SING N N 6 SOL C4 O4 SING N N 7 SOL C4 C5 SING N N 8 SOL C5 O5 SING N N 9 SOL C5 C6 SING N N 10 SOL C6 O6 SING N N 11 SOL C1 H11 SING N N 12 SOL C1 H12 SING N N 13 SOL O1 HO1 SING N N 14 SOL C3 H3 SING N N 15 SOL O3 HO3 SING N N 16 SOL C4 H4 SING N N 17 SOL O4 HO4 SING N N 18 SOL C5 H5 SING N N 19 SOL O5 HO5 SING N N 20 SOL C6 H61 SING N N 21 SOL C6 H62 SING N N 22 SOL 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 SOL SMILES ACDLabs 12.01 "O=C(C(O)C(O)C(O)CO)CO" SOL SMILES_CANONICAL CACTVS 3.370 "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" SOL SMILES CACTVS 3.370 "OC[CH](O)[CH](O)[CH](O)C(=O)CO" SOL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O" SOL SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(C(C(=O)CO)O)O)O)O" SOL 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+/m0/s1" SOL InChIKey InChI 1.03 BJHIKXHVCXFQLS-OTWZMJIISA-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 SOL "SYSTEMATIC NAME" ACDLabs 12.01 L-sorbose SOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-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 SOL "Create component" 2010-05-14 PDBJ SOL "Modify descriptor" 2011-06-04 RCSB SOL "Modify atom id" 2020-06-24 RCSB ##