data_8LR # _chem_comp.id 8LR _chem_comp.name "2-hydroxyethyl alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H16 O7" _chem_comp.mon_nstd_parent_comp_id MAN _chem_comp.pdbx_synonyms "2-hydroxyethyl alpha-D-mannoside; 2-hydroxyethyl D-mannoside; 2-hydroxyethyl mannoside" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-22 _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 224.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8LR _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 4CZS _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 8LR "2-hydroxyethyl alpha-D-mannoside" PDB ? 2 8LR "2-hydroxyethyl D-mannoside" PDB ? 3 8LR "2-hydroxyethyl mannoside" 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 8LR OAF OAF O 0 1 N N N -31.570 -81.577 11.263 3.372 -0.196 -1.557 OAF 8LR 1 8LR CAG CAG C 0 1 N N N -32.138 -80.285 11.488 3.615 -1.040 -0.430 CAG 8LR 2 8LR CAH CAH C 0 1 N N N -33.389 -80.200 10.596 2.566 -0.764 0.649 CAH 8LR 3 8LR O1 O1 O 0 1 N N N -33.648 -78.826 10.249 1.275 -1.141 0.166 O1 8LR 4 8LR C1 C1 C 0 1 N N S -34.981 -78.667 9.827 0.217 -0.923 1.102 C1 8LR 5 8LR O5 O5 O 0 1 N N N -35.882 -79.021 10.954 0.001 0.481 1.258 O5 8LR 6 8LR C5 C5 C 0 1 N N R -35.731 -78.066 12.066 -0.336 1.158 0.045 C5 8LR 7 8LR C6 C6 C 0 1 N N N -36.705 -78.443 13.170 -0.516 2.651 0.327 C6 8LR 8 8LR O6 O6 O 0 1 N N N -37.995 -78.603 12.610 0.733 3.212 0.738 O6 8LR 9 8LR C4 C4 C 0 1 N N S -35.947 -76.643 11.623 -1.640 0.583 -0.513 C4 8LR 10 8LR O4 O4 O 0 1 N N N -35.610 -75.761 12.716 -1.949 1.218 -1.756 O4 8LR 11 8LR C3 C3 C 0 1 N N S -35.080 -76.293 10.459 -1.472 -0.923 -0.736 C3 8LR 12 8LR O3 O3 O 0 1 N N N -35.409 -74.947 9.951 -2.707 -1.481 -1.188 O3 8LR 13 8LR C2 C2 C 0 1 N N S -35.211 -77.253 9.359 -1.065 -1.581 0.586 C2 8LR 14 8LR O2 O2 O 0 1 N N N -36.553 -77.202 8.804 -2.109 -1.409 1.546 O2 8LR 15 8LR HAG1 HAG1 H 0 0 N N N -32.416 -80.171 12.546 3.553 -2.084 -0.738 HAG1 8LR 16 8LR HAG2 HAG2 H 0 0 N N N -31.419 -79.500 11.211 4.609 -0.837 -0.031 HAG2 8LR 17 8LR HAH1 HAH1 H 0 0 N N N -33.224 -80.784 9.678 2.802 -1.343 1.542 HAH1 8LR 18 8LR HAH2 HAH2 H 0 0 N N N -34.254 -80.609 11.140 2.566 0.298 0.894 HAH2 8LR 19 8LR H1 H1 H 0 1 N N N -35.187 -79.347 8.987 0.488 -1.358 2.064 H1 8LR 20 8LR H2 H2 H 0 1 N N N -34.478 -77.014 8.575 -0.889 -2.645 0.425 H2 8LR 21 8LR H5 H5 H 0 1 N N N -34.710 -78.151 12.467 0.463 1.019 -0.683 H5 8LR 22 8LR H61 H61C H 0 1 N N N -36.386 -79.386 13.637 -0.859 3.153 -0.578 H61 8LR 23 8LR H62 H62C H 0 1 N N N -36.728 -77.647 13.929 -1.253 2.785 1.118 H62 8LR 24 8LR H4 H4 H 0 1 N N N -37.002 -76.509 11.344 -2.449 0.759 0.196 H4 8LR 25 8LR HO6 H6 H 0 1 N Y N -38.611 -78.839 13.294 0.693 4.158 0.934 HO6 8LR 26 8LR HO4 HA H 0 1 N Y N -35.742 -74.859 12.448 -2.765 0.901 -2.167 HO4 8LR 27 8LR H3 H3 H 0 1 N N N -34.034 -76.290 10.798 -0.698 -1.097 -1.484 H3 8LR 28 8LR HO3 HB H 0 1 N Y N -34.849 -74.741 9.212 -2.673 -2.434 -1.349 HO3 8LR 29 8LR HO2 HC H 0 1 N Y N -36.736 -76.322 8.497 -1.917 -1.798 2.411 HO2 8LR 30 8LR HAF HAF H 0 1 N N N -30.790 -81.677 11.796 4.001 -0.317 -2.282 HAF 8LR 31 # # 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 8LR OAF CAG SING N N 1 8LR CAG CAH SING N N 2 8LR CAH O1 SING N N 3 8LR O1 C1 SING N N 4 8LR C1 O5 SING N N 5 8LR C1 C2 SING N N 6 8LR O5 C5 SING N N 7 8LR C5 C6 SING N N 8 8LR C5 C4 SING N N 9 8LR C6 O6 SING N N 10 8LR C4 O4 SING N N 11 8LR C4 C3 SING N N 12 8LR C3 O3 SING N N 13 8LR C3 C2 SING N N 14 8LR C2 O2 SING N N 15 8LR CAG HAG1 SING N N 16 8LR CAG HAG2 SING N N 17 8LR CAH HAH1 SING N N 18 8LR CAH HAH2 SING N N 19 8LR C1 H1 SING N N 20 8LR C2 H2 SING N N 21 8LR C5 H5 SING N N 22 8LR C6 H61 SING N N 23 8LR C6 H62 SING N N 24 8LR C4 H4 SING N N 25 8LR O6 HO6 SING N N 26 8LR O4 HO4 SING N N 27 8LR C3 H3 SING N N 28 8LR O3 HO3 SING N N 29 8LR O2 HO2 SING N N 30 8LR OAF HAF SING N N 31 # # 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 8LR SMILES ACDLabs 12.01 "O(CCO)C1OC(C(O)C(O)C1O)CO" 8LR InChI InChI 1.03 "InChI=1S/C8H16O7/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h4-13H,1-3H2/t4-,5-,6+,7+,8+/m1/s1" 8LR InChIKey InChI 1.03 SMORULFPMBCEPX-HEIBUPTGSA-N 8LR SMILES_CANONICAL CACTVS 3.385 "OCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" 8LR SMILES CACTVS 3.385 "OCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" 8LR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O" 8LR SMILES "OpenEye OEToolkits" 1.7.6 "C(COC1C(C(C(C(O1)CO)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 8LR "SYSTEMATIC NAME" ACDLabs 12.01 "2-hydroxyethyl alpha-D-mannopyranoside" 8LR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S,4S,5S,6R)-2-(2-hydroxyethyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol" # _pdbx_chem_comp_related.comp_id 8LR _pdbx_chem_comp_related.related_comp_id MAN _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 8LR C1 MAN C1 "Carbohydrate core" 2 8LR C2 MAN C2 "Carbohydrate core" 3 8LR C3 MAN C3 "Carbohydrate core" 4 8LR C4 MAN C4 "Carbohydrate core" 5 8LR C5 MAN C5 "Carbohydrate core" 6 8LR C6 MAN C6 "Carbohydrate core" 7 8LR O1 MAN O1 "Carbohydrate core" 8 8LR O2 MAN O2 "Carbohydrate core" 9 8LR O3 MAN O3 "Carbohydrate core" 10 8LR O4 MAN O4 "Carbohydrate core" 11 8LR O5 MAN O5 "Carbohydrate core" 12 8LR O6 MAN O6 "Carbohydrate core" 13 8LR H1 MAN H1 "Carbohydrate core" 14 8LR H2 MAN H2 "Carbohydrate core" 15 8LR H3 MAN H3 "Carbohydrate core" 16 8LR H4 MAN H4 "Carbohydrate core" 17 8LR H5 MAN H5 "Carbohydrate core" 18 8LR HO6 MAN HO6 "Carbohydrate core" 19 8LR H61 MAN H61 "Carbohydrate core" 20 8LR H62 MAN H62 "Carbohydrate core" 21 8LR HO4 MAN HO4 "Carbohydrate core" 22 8LR HO3 MAN HO3 "Carbohydrate core" 23 8LR HO2 MAN HO2 "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 8LR "CARBOHYDRATE ISOMER" D PDB ? 8LR "CARBOHYDRATE RING" pyranose PDB ? 8LR "CARBOHYDRATE ANOMER" alpha PDB ? 8LR "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 8LR "Create component" 2014-04-22 EBI 8LR "Initial release" 2015-04-22 RCSB 8LR "Other modification" 2020-07-03 RCSB 8LR "Modify parent residue" 2020-07-17 RCSB 8LR "Modify synonyms" 2020-07-17 RCSB 8LR "Modify internal type" 2020-07-17 RCSB 8LR "Modify linking type" 2020-07-17 RCSB 8LR "Modify atom id" 2020-07-17 RCSB 8LR "Modify component atom id" 2020-07-17 RCSB 8LR "Modify leaving atom flag" 2020-07-17 RCSB ##