data_XXR # _chem_comp.id XXR _chem_comp.name alpha-D-rhamnopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-D-rhamnose; 6-deoxy-alpha-D-mannopyranose; D-rhamnose; rhamnose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-18 _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 164.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XXR _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 4LED _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 XXR alpha-D-rhamnose PDB ? 2 XXR 6-deoxy-alpha-D-mannopyranose PDB ? 3 XXR D-rhamnose PDB ? 4 XXR rhamnose 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 XXR O4 O4 O 0 1 N N N 13.742 40.147 -1.248 1.670 1.773 -0.506 O4 XXR 1 XXR C4 C4 C 0 1 N N S 12.641 39.258 -1.155 0.781 0.849 0.126 C4 XXR 2 XXR C5 C5 C 0 1 N N R 12.694 38.317 -2.360 1.311 -0.576 -0.056 C5 XXR 3 XXR C6 C6 C 0 1 N N N 13.889 37.373 -2.285 2.671 -0.706 0.631 C6 XXR 4 XXR C3 C3 C 0 1 N N S 11.332 40.030 -1.117 -0.607 0.955 -0.513 C3 XXR 5 XXR O3 O3 O 0 1 N N N 11.287 41.030 -0.067 -1.140 2.261 -0.284 O3 XXR 6 XXR C2 C2 C 0 1 N N S 10.198 38.998 -1.052 -1.529 -0.092 0.118 C2 XXR 7 XXR O2 O2 O 0 1 N N N 10.192 38.218 0.150 -1.681 0.184 1.512 O2 XXR 8 XXR C1 C1 C 0 1 N N S 10.324 38.078 -2.279 -0.910 -1.481 -0.063 C1 XXR 9 XXR O5 O5 O 0 1 N N N 11.587 37.455 -2.398 0.391 -1.502 0.526 O5 XXR 10 XXR O1 O1 O 0 1 N Y N 10.279 38.810 -3.497 -0.807 -1.778 -1.457 O1 XXR 11 XXR HO4 H1 H 0 1 N Y N 13.731 40.743 -0.509 2.569 1.760 -0.151 HO4 XXR 12 XXR H4 H2 H 0 1 N N N 12.720 38.656 -0.238 0.712 1.080 1.189 H4 XXR 13 XXR H5 H3 H 0 1 N N N 12.760 38.914 -3.282 1.419 -0.790 -1.120 H5 XXR 14 XXR H61 H4 H 0 1 N N N 14.819 37.960 -2.251 2.563 -0.492 1.695 H61 XXR 15 XXR H62 H5 H 0 1 N N N 13.812 36.755 -1.378 3.048 -1.721 0.502 H62 XXR 16 XXR H63 H6 H 0 1 N N N 13.899 36.723 -3.172 3.372 0.001 0.188 H63 XXR 17 XXR H3 H7 H 0 1 N N N 11.236 40.549 -2.082 -0.530 0.774 -1.585 H3 XXR 18 XXR HO3 H8 H 0 1 N Y N 10.450 41.478 -0.092 -2.019 2.399 -0.662 HO3 XXR 19 XXR H2 H9 H 0 1 N N N 9.244 39.540 -1.135 -2.504 -0.060 -0.368 H2 XXR 20 XXR HO2 H10 H 0 1 N Y N 10.114 38.794 0.901 -2.254 -0.442 1.977 HO2 XXR 21 XXR H1 H11 H 0 1 N N N 9.520 37.327 -2.248 -1.541 -2.226 0.421 H1 XXR 22 XXR HO1 H12 H 0 1 N Y N 9.460 39.289 -3.549 -0.423 -2.645 -1.647 HO1 XXR 23 # # 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 XXR O1 C1 SING N N 1 XXR O5 C5 SING N N 2 XXR O5 C1 SING N N 3 XXR C5 C6 SING N N 4 XXR C5 C4 SING N N 5 XXR C1 C2 SING N N 6 XXR O4 C4 SING N N 7 XXR C4 C3 SING N N 8 XXR C3 C2 SING N N 9 XXR C3 O3 SING N N 10 XXR C2 O2 SING N N 11 XXR O4 HO4 SING N N 12 XXR C4 H4 SING N N 13 XXR C5 H5 SING N N 14 XXR C6 H61 SING N N 15 XXR C6 H62 SING N N 16 XXR C6 H63 SING N N 17 XXR C3 H3 SING N N 18 XXR O3 HO3 SING N N 19 XXR C2 H2 SING N N 20 XXR O2 HO2 SING N N 21 XXR C1 H1 SING N N 22 XXR O1 HO1 SING N N 23 # # 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 XXR SMILES ACDLabs 12.01 "OC1C(O)C(OC(O)C1O)C" XXR InChI InChI 1.03 "InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1" XXR InChIKey InChI 1.03 SHZGCJCMOBCMKK-PQMKYFCFSA-N XXR SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" XXR SMILES CACTVS 3.385 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" XXR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O" XXR SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(C(C(C(O1)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 XXR "SYSTEMATIC NAME" ACDLabs 12.01 6-deoxy-alpha-D-mannopyranose XXR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol" XXR "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DRhapa XXR "COMMON NAME" GMML 1.0 a-D-rhamnopyranose XXR "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Rhap XXR "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 Rha # # 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 XXR "CARBOHYDRATE ISOMER" D PDB ? XXR "CARBOHYDRATE RING" pyranose PDB ? XXR "CARBOHYDRATE ANOMER" alpha PDB ? XXR "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 XXR "Create component" 2013-07-18 RCSB XXR "Initial release" 2014-02-19 RCSB XXR "Other modification" 2019-08-12 RCSB XXR "Other modification" 2019-12-19 RCSB XXR "Other modification" 2020-07-03 RCSB XXR "Modify name" 2020-07-17 RCSB XXR "Modify synonyms" 2020-07-17 RCSB XXR "Modify atom id" 2020-07-17 RCSB XXR "Modify component atom id" 2020-07-17 RCSB ##