data_SOR # _chem_comp.id SOR _chem_comp.name sorbitol _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "D-sorbitol; D-glucitol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 182.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SOR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XIH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 SOR D-sorbitol PDB ? 2 SOR D-glucitol 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 SOR C1 C1 C 0 1 N N N 37.018 33.942 56.115 0.801 -0.015 3.058 C1 SOR 1 SOR C2 C2 C 0 1 N N S 35.631 34.197 56.688 -0.049 0.463 1.880 C2 SOR 2 SOR C3 C3 C 0 1 N N R 34.955 32.921 57.186 0.547 -0.061 0.573 C3 SOR 3 SOR C4 C4 C 0 1 N N R 33.443 33.087 57.418 -0.303 0.417 -0.604 C4 SOR 4 SOR C5 C5 C 0 1 N N R 32.761 31.748 57.612 0.293 -0.106 -1.912 C5 SOR 5 SOR C6 C6 C 0 1 N N N 31.240 31.996 57.748 -0.557 0.371 -3.089 C6 SOR 6 SOR O1 O1 O 0 1 N N N 37.494 35.113 55.737 0.243 0.474 4.279 O1 SOR 7 SOR O2 O2 O 0 1 N N N 35.806 35.074 57.814 -1.383 -0.028 2.025 O2 SOR 8 SOR O3 O3 O 0 1 N N N 35.529 32.469 58.418 0.566 -1.489 0.597 O3 SOR 9 SOR O4 O4 O 0 1 N N N 33.176 33.909 58.568 -1.637 -0.074 -0.459 O4 SOR 10 SOR O5 O5 O 0 1 N N N 32.757 31.045 56.372 1.627 0.385 -2.057 O5 SOR 11 SOR O6 O6 O 0 1 N N N 31.040 32.018 59.168 0.000 -0.118 -4.310 O6 SOR 12 SOR H11 H11 H 0 1 N N N 37.691 33.399 56.818 1.818 0.360 2.947 H11 SOR 13 SOR H12 H12 H 0 1 N N N 37.024 33.180 55.300 0.816 -1.105 3.076 H12 SOR 14 SOR H2 H2 H 0 1 N N N 34.985 34.626 55.886 -0.064 1.553 1.861 H2 SOR 15 SOR H3 H3 H 0 1 N N N 35.120 32.176 56.373 1.564 0.314 0.462 H3 SOR 16 SOR H4 H4 H 0 1 N N N 33.035 33.580 56.505 -0.318 1.507 -0.623 H4 SOR 17 SOR H5 H5 H 0 1 N N N 33.262 31.232 58.463 0.308 -1.196 -1.893 H5 SOR 18 SOR H61 H61 H 0 1 N N N 30.866 32.899 57.212 -1.574 -0.003 -2.978 H61 SOR 19 SOR H62 H62 H 0 1 N N N 30.599 31.266 57.199 -0.572 1.461 -3.108 H62 SOR 20 SOR HO1 HO1 H 0 1 N N N 38.359 34.953 55.379 0.808 0.151 4.994 HO1 SOR 21 SOR HO2 HO2 H 0 1 N N N 34.940 35.233 58.171 -1.325 -0.994 2.037 HO2 SOR 22 SOR HO3 HO3 H 0 1 N N N 35.108 31.675 58.727 -0.350 -1.780 0.696 HO3 SOR 23 SOR HO4 HO4 H 0 1 N N N 32.242 34.011 58.711 -1.579 -1.039 -0.447 HO4 SOR 24 SOR HO5 HO5 H 0 1 N N N 32.329 30.205 56.493 1.569 1.350 -2.069 HO5 SOR 25 SOR HO6 HO6 H 0 1 N N N 30.106 32.170 59.251 -0.564 0.205 -5.025 HO6 SOR 26 # # 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 SOR C1 C2 SING N N 1 SOR C1 O1 SING N N 2 SOR C1 H11 SING N N 3 SOR C1 H12 SING N N 4 SOR C2 C3 SING N N 5 SOR C2 O2 SING N N 6 SOR C2 H2 SING N N 7 SOR C3 C4 SING N N 8 SOR C3 O3 SING N N 9 SOR C3 H3 SING N N 10 SOR C4 C5 SING N N 11 SOR C4 O4 SING N N 12 SOR C4 H4 SING N N 13 SOR C5 C6 SING N N 14 SOR C5 O5 SING N N 15 SOR C5 H5 SING N N 16 SOR C6 O6 SING N N 17 SOR C6 H61 SING N N 18 SOR C6 H62 SING N N 19 SOR O1 HO1 SING N N 20 SOR O2 HO2 SING N N 21 SOR O3 HO3 SING N N 22 SOR O4 HO4 SING N N 23 SOR O5 HO5 SING N N 24 SOR O6 HO6 SING N N 25 # # 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 SOR SMILES ACDLabs 10.04 "OC(C(O)CO)C(O)C(O)CO" SOR SMILES_CANONICAL CACTVS 3.341 "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" SOR SMILES CACTVS 3.341 "OC[CH](O)[CH](O)[CH](O)[CH](O)CO" SOR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O" SOR SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(C(C(CO)O)O)O)O)O" SOR InChI InChI 1.03 "InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1" SOR InChIKey InChI 1.03 FBPFZTCFMRRESA-JGWLITMVSA-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 SOR "SYSTEMATIC NAME" ACDLabs 10.04 D-glucitol SOR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol" # _pdbx_chem_comp_feature.comp_id SOR _pdbx_chem_comp_feature.type "CARBOHYDRATE ISOMER" _pdbx_chem_comp_feature.value D _pdbx_chem_comp_feature.source PDB _pdbx_chem_comp_feature.support ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SOR "Create component" 1999-07-08 RCSB SOR "Modify descriptor" 2011-06-04 RCSB SOR "Other modification" 2020-07-03 RCSB SOR "Modify name" 2020-07-17 RCSB SOR "Modify synonyms" 2020-07-17 RCSB SOR "Modify linking type" 2020-07-17 RCSB ##