data_RGG # _chem_comp.id RGG _chem_comp.name "(2R)-2,3-dihydroxypropyl beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H18 O8" _chem_comp.mon_nstd_parent_comp_id GAL _chem_comp.pdbx_synonyms ;(2R)-glyceryl-beta-D-galactopyranoside; (2R)-2,3-dihydroxypropyl beta-D-galactoside; (2R)-2,3-dihydroxypropyl D-galactoside; (2R)-2,3-dihydroxypropyl galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-19 _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 254.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RGG _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 3GA5 _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 RGG "(2R)-glyceryl-beta-D-galactopyranoside" PDB ? 2 RGG "(2R)-2,3-dihydroxypropyl beta-D-galactoside" PDB ? 3 RGG "(2R)-2,3-dihydroxypropyl D-galactoside" PDB ? 4 RGG "(2R)-2,3-dihydroxypropyl 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 RGG "O3'" "O3'" O 0 1 N N N -1.007 -5.218 -2.931 5.811 -0.041 -0.062 "O3'" RGG 1 RGG "C3'" "C3'" C 0 1 N N N -0.182 -4.104 -2.558 4.549 0.444 -0.525 "C3'" RGG 2 RGG "C2'" "C2'" C 0 1 N N R 0.603 -4.491 -1.314 3.424 -0.384 0.099 "C2'" RGG 3 RGG "O2'" "O2'" O 0 1 N N N 1.730 -3.607 -1.203 3.412 -0.182 1.513 "O2'" RGG 4 RGG "C1'" "C1'" C 0 1 N N N -0.348 -4.305 -0.134 2.082 0.053 -0.491 "C1'" RGG 5 RGG O1 O1 O 0 1 N N N 0.339 -4.546 1.079 1.045 -0.798 0.004 O1 RGG 6 RGG C1 C1 C 0 1 N N R -0.417 -4.305 2.267 -0.257 -0.473 -0.489 C1 RGG 7 RGG C2 C2 C 0 1 N N R 0.382 -4.836 3.455 -1.263 -1.517 0.003 C2 RGG 8 RGG O2 O2 O 0 1 N N N 0.344 -6.273 3.408 -0.915 -2.800 -0.522 O2 RGG 9 RGG C3 C3 C 0 1 N N S -0.186 -4.390 4.793 -2.664 -1.130 -0.478 C3 RGG 10 RGG O3 O3 O 0 1 N N N 0.731 -4.737 5.849 -3.621 -2.058 0.038 O3 RGG 11 RGG C4 C4 C 0 1 N N R -0.447 -2.886 4.792 -2.995 0.278 0.026 C4 RGG 12 RGG O4 O4 O 0 1 N N N 0.797 -2.178 4.710 -3.022 0.280 1.454 O4 RGG 13 RGG C5 C5 C 0 1 N N R -1.333 -2.508 3.609 -1.921 1.253 -0.467 C5 RGG 14 RGG O5 O5 O 0 1 N N N -0.689 -2.898 2.387 -0.639 0.818 -0.010 O5 RGG 15 RGG C6 C6 C 0 1 N N N -1.566 -0.996 3.591 -2.211 2.651 0.082 C6 RGG 16 RGG O6 O6 O 0 1 N N N -2.077 -0.572 2.316 -1.278 3.582 -0.470 O6 RGG 17 RGG "HO3'" "HO3'" H 0 0 N N N -1.189 -5.180 -3.863 6.572 0.439 -0.418 "HO3'" RGG 18 RGG "H3'" "H3'" H 0 1 N N N 0.510 -3.860 -3.377 4.434 1.489 -0.236 "H3'" RGG 19 RGG "H3'A" "H3'A" H 0 0 N N N -0.806 -3.221 -2.354 4.503 0.360 -1.610 "H3'A" RGG 20 RGG "H2'" "H2'" H 0 1 N N N 0.973 -5.526 -1.348 3.589 -1.440 -0.116 "H2'" RGG 21 RGG "HO2'" "HO2'" H 0 0 N N N 2.067 -3.412 -2.070 3.270 0.737 1.778 "HO2'" RGG 22 RGG "H1'" "H1'" H 0 1 N N N -0.734 -3.275 -0.136 1.876 1.083 -0.201 "H1'" RGG 23 RGG "H1'A" "H1'A" H 0 0 N N N -1.183 -5.015 -0.225 2.122 -0.018 -1.578 "H1'A" RGG 24 RGG H1 H1 H 0 1 N N N -1.386 -4.824 2.233 -0.242 -0.468 -1.579 H1 RGG 25 RGG H2 H2 H 0 1 N N N 1.405 -4.439 3.378 -1.248 -1.553 1.092 H2 RGG 26 RGG HO2 HO2 H 0 1 N Y N 0.336 -6.561 2.503 -0.036 -3.107 -0.260 HO2 RGG 27 RGG H3 H3 H 0 1 N N N -1.143 -4.905 4.962 -2.693 -1.145 -1.568 H3 RGG 28 RGG HO3 HO3 H 0 1 N Y N 1.609 -4.813 5.494 -3.468 -2.973 -0.236 HO3 RGG 29 RGG H4 H4 H 0 1 N N N -0.961 -2.613 5.725 -3.968 0.584 -0.357 H4 RGG 30 RGG HO4 HO4 H 0 1 N Y N 1.013 -2.021 3.798 -3.677 -0.320 1.836 HO4 RGG 31 RGG H5 H5 H 0 1 N N N -2.299 -3.024 3.706 -1.929 1.281 -1.556 H5 RGG 32 RGG H61 H6 H 0 1 N N N -2.294 -0.736 4.373 -3.224 2.946 -0.191 H61 RGG 33 RGG H62 H6A H 0 1 N N N -0.607 -0.489 3.773 -2.116 2.642 1.168 H62 RGG 34 RGG HO6 HO6 H 0 1 N Y N -3.021 -0.478 2.368 -1.403 4.491 -0.165 HO6 RGG 35 # # 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 RGG "O3'" "C3'" SING N N 1 RGG "C3'" "C2'" SING N N 2 RGG "C2'" "O2'" SING N N 3 RGG "C2'" "C1'" SING N N 4 RGG "C1'" O1 SING N N 5 RGG O1 C1 SING N N 6 RGG C1 C2 SING N N 7 RGG C1 O5 SING N N 8 RGG C2 O2 SING N N 9 RGG C2 C3 SING N N 10 RGG C3 O3 SING N N 11 RGG C3 C4 SING N N 12 RGG C4 O4 SING N N 13 RGG C4 C5 SING N N 14 RGG C5 O5 SING N N 15 RGG C5 C6 SING N N 16 RGG C6 O6 SING N N 17 RGG "O3'" "HO3'" SING N N 18 RGG "C3'" "H3'" SING N N 19 RGG "C3'" "H3'A" SING N N 20 RGG "C2'" "H2'" SING N N 21 RGG "O2'" "HO2'" SING N N 22 RGG "C1'" "H1'" SING N N 23 RGG "C1'" "H1'A" SING N N 24 RGG C1 H1 SING N N 25 RGG C2 H2 SING N N 26 RGG O2 HO2 SING N N 27 RGG C3 H3 SING N N 28 RGG O3 HO3 SING N N 29 RGG C4 H4 SING N N 30 RGG O4 HO4 SING N N 31 RGG C5 H5 SING N N 32 RGG C6 H61 SING N N 33 RGG C6 H62 SING N N 34 RGG O6 HO6 SING N N 35 # # 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 RGG SMILES ACDLabs 10.04 "O(CC(O)CO)C1OC(C(O)C(O)C1O)CO" RGG SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" RGG SMILES CACTVS 3.341 "OC[CH](O)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" RGG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](CO)O)O)O)O)O" RGG SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)OCC(CO)O)O)O)O)O" RGG InChI InChI 1.03 "InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1" RGG InChIKey InChI 1.03 NHJUPBDCSOGIKX-NTXXKDEISA-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 RGG "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2,3-dihydroxypropyl beta-D-galactopyranoside" RGG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id RGG _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 RGG C1 GAL C1 "Carbohydrate core" 2 RGG C2 GAL C2 "Carbohydrate core" 3 RGG C3 GAL C3 "Carbohydrate core" 4 RGG C4 GAL C4 "Carbohydrate core" 5 RGG C5 GAL C5 "Carbohydrate core" 6 RGG C6 GAL C6 "Carbohydrate core" 7 RGG O1 GAL O1 "Carbohydrate core" 8 RGG O2 GAL O2 "Carbohydrate core" 9 RGG O3 GAL O3 "Carbohydrate core" 10 RGG O4 GAL O4 "Carbohydrate core" 11 RGG O5 GAL O5 "Carbohydrate core" 12 RGG O6 GAL O6 "Carbohydrate core" 13 RGG H1 GAL H1 "Carbohydrate core" 14 RGG H2 GAL H2 "Carbohydrate core" 15 RGG H3 GAL H3 "Carbohydrate core" 16 RGG H4 GAL H4 "Carbohydrate core" 17 RGG H5 GAL H5 "Carbohydrate core" 18 RGG H61 GAL H61 "Carbohydrate core" 19 RGG H62 GAL H62 "Carbohydrate core" 20 RGG HO2 GAL HO2 "Carbohydrate core" 21 RGG HO3 GAL HO3 "Carbohydrate core" 22 RGG HO4 GAL HO4 "Carbohydrate core" 23 RGG HO6 GAL HO6 "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 RGG "CARBOHYDRATE ISOMER" D PDB ? RGG "CARBOHYDRATE RING" pyranose PDB ? RGG "CARBOHYDRATE ANOMER" beta PDB ? RGG "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 RGG "Create component" 2009-02-19 PDBJ RGG "Modify descriptor" 2011-06-04 RCSB RGG "Other modification" 2020-07-03 RCSB RGG "Modify parent residue" 2020-07-17 RCSB RGG "Modify synonyms" 2020-07-17 RCSB RGG "Modify atom id" 2020-07-17 RCSB RGG "Modify component atom id" 2020-07-17 RCSB RGG "Modify leaving atom flag" 2020-07-17 RCSB ##