data_62W # _chem_comp.id 62W _chem_comp.name L-glucitol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "L-sorbitol; D-gulitol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 62W _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 5HKO _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 62W OAA O1 O 0 1 N N N -7.801 -23.139 7.396 -4.281 0.083 -0.239 OAA 62W 1 62W CAG C1 C 0 1 N N N -6.994 -24.267 7.074 -3.077 0.578 0.351 CAG 62W 2 62W CAI C2 C 0 1 N N S -5.798 -23.827 6.262 -1.901 -0.305 -0.071 CAI 62W 3 62W OAC O2 O 0 1 N N N -4.994 -22.925 7.039 -2.074 -1.617 0.468 OAC 62W 4 62W CAK C3 C 0 1 N N S -6.179 -23.112 4.919 -0.597 0.296 0.458 CAK 62W 5 62W OAE O3 O 0 1 N N N -6.862 -24.054 4.060 -0.425 1.609 -0.081 OAE 62W 6 62W CAL C4 C 0 1 N N S -5.003 -22.481 4.194 0.579 -0.587 0.036 CAL 62W 7 62W OAF O4 O 0 1 N N N -3.963 -23.456 3.900 0.563 -0.755 -1.383 OAF 62W 8 62W CAJ C5 C 0 1 N N R -5.364 -21.852 2.865 1.892 0.078 0.456 CAJ 62W 9 62W OAD O5 O 0 1 N N N -4.209 -21.128 2.424 1.950 1.400 -0.082 OAD 62W 10 62W CAH C6 C 0 1 N N N -6.548 -20.908 2.953 3.070 -0.741 -0.074 CAH 62W 11 62W OAB O6 O 0 1 N N N -6.950 -20.372 1.664 4.293 -0.188 0.415 OAB 62W 12 62W H1 H1 H 0 1 N N N -8.551 -23.421 7.906 -5.069 0.595 -0.015 H1 62W 13 62W H2 H2 H 0 1 N N N -7.588 -24.986 6.490 -2.903 1.601 0.016 H2 62W 14 62W H3 H3 H 0 1 N N N -6.649 -24.746 8.002 -3.172 0.563 1.436 H3 62W 15 62W H4 H4 H 0 1 N N N -5.205 -24.718 6.009 -1.861 -0.361 -1.159 H4 62W 16 62W H5 H5 H 0 1 N N N -4.753 -23.341 7.858 -2.118 -1.643 1.433 H5 62W 17 62W H6 H6 H 0 1 N N N -6.881 -22.304 5.175 -0.638 0.352 1.545 H6 62W 18 62W H7 H7 H 0 1 N N N -7.593 -24.438 4.529 -0.380 1.635 -1.046 H7 62W 19 62W H8 H8 H 0 1 N N N -4.584 -21.697 4.841 0.494 -1.560 0.518 H8 62W 20 62W H9 H9 H 0 1 N N N -3.695 -23.886 4.704 0.636 0.072 -1.878 H9 62W 21 62W H10 H10 H 0 1 N N N -5.601 -22.651 2.148 1.943 0.126 1.544 H10 62W 22 62W H11 H11 H 0 1 N N N -3.467 -21.718 2.369 1.910 1.434 -1.048 H11 62W 23 62W H12 H12 H 0 1 N N N -6.278 -20.069 3.612 2.977 -1.773 0.265 H12 62W 24 62W H13 H13 H 0 1 N N N -7.399 -21.454 3.385 3.070 -0.715 -1.164 H13 62W 25 62W H14 H14 H 0 1 N N N -7.692 -19.790 1.780 5.084 -0.658 0.118 H14 62W 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 62W OAB CAH SING N N 1 62W OAD CAJ SING N N 2 62W CAJ CAH SING N N 3 62W CAJ CAL SING N N 4 62W OAF CAL SING N N 5 62W OAE CAK SING N N 6 62W CAL CAK SING N N 7 62W CAK CAI SING N N 8 62W CAI OAC SING N N 9 62W CAI CAG SING N N 10 62W CAG OAA SING N N 11 62W OAA H1 SING N N 12 62W CAG H2 SING N N 13 62W CAG H3 SING N N 14 62W CAI H4 SING N N 15 62W OAC H5 SING N N 16 62W CAK H6 SING N N 17 62W OAE H7 SING N N 18 62W CAL H8 SING N N 19 62W OAF H9 SING N N 20 62W CAJ H10 SING N N 21 62W OAD H11 SING N N 22 62W CAH H12 SING N N 23 62W CAH H13 SING N N 24 62W OAB H14 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 62W SMILES ACDLabs 12.01 "OCC(O)C(O)C(O)C(CO)O" 62W 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-/m0/s1" 62W InChIKey InChI 1.03 FBPFZTCFMRRESA-FSIIMWSLSA-N 62W SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" 62W SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)[CH](O)CO" 62W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)O" 62W SMILES "OpenEye OEToolkits" 2.0.4 "C(C(C(C(C(CO)O)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 62W "SYSTEMATIC NAME" ACDLabs 12.01 L-glucitol 62W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S},3~{S},4~{S},5~{R})-hexane-1,2,3,4,5,6-hexol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62W "Create component" 2016-01-18 RCSB 62W "Initial release" 2016-02-03 RCSB 62W "Modify synonyms" 2020-06-05 PDBE # # 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 62W L-sorbitol ? ? 2 62W D-gulitol ? ? ##