data_EGA # _chem_comp.id EGA _chem_comp.name "ethyl beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H16 O6" _chem_comp.mon_nstd_parent_comp_id GAL _chem_comp.pdbx_synonyms "ethyl beta-D-galactoside; ethyl D-galactoside; ethyl galactoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-22 _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 208.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EGA _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 2ZMK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 EGA "ethyl beta-D-galactoside" PDB ? 2 EGA "ethyl D-galactoside" PDB ? 3 EGA "ethyl galactoside" 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 EGA C2 C2 C 0 1 N N R 128.761 11.256 -2.793 0.026 -1.513 -0.071 C2 EGA 1 EGA C3 C3 C 0 1 N N S 129.375 9.933 -3.284 1.431 -1.329 0.514 C3 EGA 2 EGA C4 C4 C 0 1 N N R 128.290 9.087 -3.947 1.995 0.016 0.045 C4 EGA 3 EGA O5 O5 O 0 1 N N N 127.099 11.113 -4.576 -0.257 0.887 -0.087 O5 EGA 4 EGA C7 C7 C 0 1 N N N 126.750 14.012 -4.404 -3.086 0.522 0.188 C7 EGA 5 EGA C8 C8 C 0 1 N N N 127.355 15.414 -4.352 -4.431 0.280 -0.501 C8 EGA 6 EGA C1 C1 C 0 1 N N R 128.092 11.971 -3.973 -0.854 -0.334 0.353 C1 EGA 7 EGA C5 C5 C 0 1 N N R 127.678 9.886 -5.097 1.039 1.136 0.466 C5 EGA 8 EGA C6 C6 C 0 1 N N N 126.594 9.109 -5.846 1.566 2.476 -0.050 C6 EGA 9 EGA O1 O1 O 0 1 N N N 127.477 13.139 -3.535 -2.149 -0.470 -0.235 O1 EGA 10 EGA O2 O2 O 0 1 N N N 129.763 12.088 -2.231 -0.539 -2.731 0.418 O2 EGA 11 EGA O3 O3 O 0 1 N N N 129.950 9.213 -2.204 2.279 -2.387 0.062 O3 EGA 12 EGA O4 O4 O 0 1 N N N 127.265 8.784 -2.979 2.125 0.009 -1.378 O4 EGA 13 EGA O6 O6 O 0 1 N N N 125.433 9.895 -6.081 0.738 3.533 0.438 O6 EGA 14 EGA H2 H1 H 0 1 N N N 127.992 11.027 -2.040 0.087 -1.550 -1.158 H2 EGA 15 EGA H3 H2 H 0 1 N N N 130.145 10.165 -4.034 1.377 -1.344 1.602 H3 EGA 16 EGA H4 H3 H 0 1 N N N 128.737 8.162 -4.341 2.972 0.179 0.500 H4 EGA 17 EGA H4A H4 H 0 1 N N N 125.699 14.055 -4.082 -2.714 1.511 -0.080 H4A EGA 18 EGA H5A H5 H 0 1 N N N 126.803 13.629 -5.434 -3.216 0.463 1.268 H5A EGA 19 EGA H6 H6 H 0 1 N N N 126.793 16.082 -5.022 -4.803 -0.709 -0.234 H6 EGA 20 EGA H7 H7 H 0 1 N N N 127.302 15.798 -3.323 -5.146 1.037 -0.179 H7 EGA 21 EGA H8 H8 H 0 1 N N N 128.406 15.372 -4.674 -4.301 0.340 -1.582 H8 EGA 22 EGA H1 H9 H 0 1 N N N 128.868 12.208 -4.716 -0.947 -0.322 1.439 H1 EGA 23 EGA H5 H10 H 0 1 N N N 128.478 10.136 -5.809 0.971 1.166 1.554 H5 EGA 24 EGA H61 H11 H 0 1 N N N 126.311 8.230 -5.248 2.588 2.624 0.300 H61 EGA 25 EGA H62 H12 H 0 1 N N N 127.000 8.779 -6.814 1.551 2.477 -1.140 H62 EGA 26 EGA HO2 H13 H 0 1 N Y N 130.174 11.640 -1.501 -1.430 -2.911 0.090 HO2 EGA 27 EGA HO3 H14 H 0 1 N Y N 130.624 9.742 -1.794 1.977 -3.269 0.317 HO3 EGA 28 EGA HO4 H15 H 0 1 N Y N 127.642 8.287 -2.263 2.714 -0.680 -1.715 HO4 EGA 29 EGA HO6 H16 H 0 1 N Y N 124.788 9.376 -6.547 1.013 4.414 0.150 HO6 EGA 30 # # 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 EGA O6 C6 SING N N 1 EGA C6 C5 SING N N 2 EGA C5 O5 SING N N 3 EGA C5 C4 SING N N 4 EGA O5 C1 SING N N 5 EGA C7 C8 SING N N 6 EGA C7 O1 SING N N 7 EGA C1 O1 SING N N 8 EGA C1 C2 SING N N 9 EGA C4 C3 SING N N 10 EGA C4 O4 SING N N 11 EGA C3 C2 SING N N 12 EGA C3 O3 SING N N 13 EGA C2 O2 SING N N 14 EGA C2 H2 SING N N 15 EGA C3 H3 SING N N 16 EGA C4 H4 SING N N 17 EGA C7 H4A SING N N 18 EGA C7 H5A SING N N 19 EGA C8 H6 SING N N 20 EGA C8 H7 SING N N 21 EGA C8 H8 SING N N 22 EGA C1 H1 SING N N 23 EGA C5 H5 SING N N 24 EGA C6 H61 SING N N 25 EGA C6 H62 SING N N 26 EGA O2 HO2 SING N N 27 EGA O3 HO3 SING N N 28 EGA O4 HO4 SING N N 29 EGA O6 HO6 SING N N 30 # # 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 EGA SMILES ACDLabs 12.01 "O(CC)C1OC(C(O)C(O)C1O)CO" EGA InChI InChI 1.03 "InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8-/m1/s1" EGA InChIKey InChI 1.03 WYUFTYLVLQZQNH-DWOUCZDBSA-N EGA SMILES_CANONICAL CACTVS 3.385 "CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" EGA SMILES CACTVS 3.385 "CCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" EGA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O" EGA SMILES "OpenEye OEToolkits" 1.7.6 "CCOC1C(C(C(C(O1)CO)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 EGA "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl beta-D-galactopyranoside" EGA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id EGA _pdbx_chem_comp_related.related_comp_id GAL _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 EGA C1 GAL C1 "Carbohydrate core" 2 EGA C2 GAL C2 "Carbohydrate core" 3 EGA C3 GAL C3 "Carbohydrate core" 4 EGA C4 GAL C4 "Carbohydrate core" 5 EGA C5 GAL C5 "Carbohydrate core" 6 EGA C6 GAL C6 "Carbohydrate core" 7 EGA O1 GAL O1 "Carbohydrate core" 8 EGA O2 GAL O2 "Carbohydrate core" 9 EGA O3 GAL O3 "Carbohydrate core" 10 EGA O4 GAL O4 "Carbohydrate core" 11 EGA O5 GAL O5 "Carbohydrate core" 12 EGA O6 GAL O6 "Carbohydrate core" 13 EGA H2 GAL H2 "Carbohydrate core" 14 EGA H5 GAL H5 "Carbohydrate core" 15 EGA H61 GAL H61 "Carbohydrate core" 16 EGA H62 GAL H62 "Carbohydrate core" 17 EGA HO2 GAL HO2 "Carbohydrate core" 18 EGA HO3 GAL HO3 "Carbohydrate core" 19 EGA HO4 GAL HO4 "Carbohydrate core" 20 EGA HO6 GAL HO6 "Carbohydrate core" 21 EGA H3 GAL H3 "Carbohydrate core" 22 EGA H4 GAL H4 "Carbohydrate core" 23 EGA H1 GAL H1 "Carbohydrate core" # # 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 EGA "CARBOHYDRATE ISOMER" D PDB ? EGA "CARBOHYDRATE RING" pyranose PDB ? EGA "CARBOHYDRATE ANOMER" beta PDB ? EGA "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 EGA "Create component" 2014-05-22 PDBJ EGA "Initial release" 2014-06-18 RCSB EGA "Other modification" 2020-07-03 RCSB EGA "Modify parent residue" 2020-07-17 RCSB EGA "Modify synonyms" 2020-07-17 RCSB EGA "Modify linking type" 2020-07-17 RCSB EGA "Modify atom id" 2020-07-17 RCSB EGA "Modify component atom id" 2020-07-17 RCSB EGA "Modify leaving atom flag" 2020-07-17 RCSB ##