data_LGC # _chem_comp.id LGC _chem_comp.name "D-glucono-1,5-lactone" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-ONE; GLUCONOLACTONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-25 _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 178.140 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LGC _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 1E6X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 LGC "(3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-ONE" PDB ? 2 LGC GLUCONOLACTONE 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 LGC C1 C1 C 0 1 N N N 46.845 119.632 53.242 1.461 -0.085 -0.630 C1 LGC 1 LGC C2 C2 C 0 1 N N R 47.722 119.044 54.168 0.352 -0.403 -1.610 C2 LGC 2 LGC O5 O5 O 0 1 N N N 46.662 120.976 52.890 1.212 -0.283 0.683 O5 LGC 3 LGC O1 O1 O 0 1 N N N 45.918 118.964 52.689 2.530 0.330 -1.008 O1 LGC 4 LGC O2 O2 O 0 1 N N N 47.203 117.934 54.857 0.679 0.127 -2.895 O2 LGC 5 LGC C3 C3 C 0 1 N N S 48.230 120.142 55.127 -0.943 0.237 -1.099 C3 LGC 6 LGC O3 O3 O 0 1 N N N 49.411 119.612 55.746 -2.035 -0.168 -1.926 O3 LGC 7 LGC C4 C4 C 0 1 N N S 48.578 121.340 54.213 -1.195 -0.215 0.342 C4 LGC 8 LGC O4 O4 O 0 1 N N N 49.211 122.398 54.960 -2.414 0.360 0.816 O4 LGC 9 LGC C5 C5 C 0 1 N N R 47.215 121.967 53.781 -0.032 0.240 1.229 C5 LGC 10 LGC C6 C6 C 0 1 N N N 47.179 123.229 52.881 -0.233 -0.290 2.650 C6 LGC 11 LGC O6 O6 O 0 1 N N N 48.014 123.029 51.675 0.855 0.131 3.474 O6 LGC 12 LGC H2 HC2 H 0 1 N N N 48.571 118.609 53.590 0.224 -1.483 -1.681 H2 LGC 13 LGC HO2 HO2 H 0 1 N Y N 47.796 117.536 55.483 1.506 -0.290 -3.168 HO2 LGC 14 LGC H3 HC3 H 0 1 N N N 47.504 120.450 55.915 -0.848 1.322 -1.127 H3 LGC 15 LGC HO3 HO3 H 0 1 N Y N 49.723 120.287 56.336 -1.834 0.133 -2.822 HO3 LGC 16 LGC H4 HC4 H 0 1 N N N 49.233 120.981 53.385 -1.269 -1.302 0.374 H4 LGC 17 LGC HO4 HO4 H 0 1 N N N 49.424 123.133 54.398 -3.117 0.047 0.230 HO4 LGC 18 LGC H5 HC5 H 0 1 N N N 46.728 122.253 54.742 0.007 1.329 1.248 H5 LGC 19 LGC H61 HC61 H 0 1 N N N 46.135 123.521 52.619 -0.272 -1.379 2.629 H61 LGC 20 LGC H62 HC62 H 0 1 N N N 47.473 124.146 53.441 -1.167 0.099 3.054 H62 LGC 21 LGC HO6 HO6 H 0 1 N N N 47.991 123.802 51.123 0.690 -0.223 4.358 HO6 LGC 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 LGC C1 C2 SING N N 1 LGC C1 O5 SING N N 2 LGC C1 O1 DOUB N N 3 LGC C2 O2 SING N N 4 LGC C2 C3 SING N N 5 LGC C2 H2 SING N N 6 LGC O5 C5 SING N N 7 LGC O2 HO2 SING N N 8 LGC C3 O3 SING N N 9 LGC C3 C4 SING N N 10 LGC C3 H3 SING N N 11 LGC O3 HO3 SING N N 12 LGC C4 O4 SING N N 13 LGC C4 C5 SING N N 14 LGC C4 H4 SING N N 15 LGC O4 HO4 SING N N 16 LGC C5 C6 SING N N 17 LGC C5 H5 SING N N 18 LGC C6 O6 SING N N 19 LGC C6 H61 SING N N 20 LGC C6 H62 SING N N 21 LGC O6 HO6 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 LGC SMILES ACDLabs 10.04 "O=C1OC(CO)C(O)C(O)C1O" LGC SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O" LGC SMILES CACTVS 3.341 "OC[CH]1OC(=O)[CH](O)[CH](O)[CH]1O" LGC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O" LGC SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(=O)O1)O)O)O)O" LGC InChI InChI 1.03 "InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1" LGC InChIKey InChI 1.03 PHOQVHQSTUBQQK-SQOUGZDYSA-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 LGC "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one (non-preferred name)" LGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one" # # 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 LGC "CARBOHYDRATE ISOMER" D PDB ? LGC "CARBOHYDRATE RING" pyranose PDB ? LGC "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose 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 LGC "Create component" 2000-08-25 EBI LGC "Modify descriptor" 2011-06-04 RCSB LGC "Other modification" 2020-07-03 RCSB LGC "Modify name" 2020-07-17 RCSB LGC "Modify synonyms" 2020-07-17 RCSB LGC "Modify linking type" 2020-07-17 RCSB LGC "Modify atom id" 2020-07-17 RCSB LGC "Modify component atom id" 2020-07-17 RCSB LGC "Modify leaving atom flag" 2020-07-17 RCSB ##