data_289 # _chem_comp.id 289 _chem_comp.name D-glycero-alpha-D-manno-heptopyranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C7 H14 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "D-glycero-alpha-D-manno-heptose; D-glycero-D-manno-heptose; D-glycero-manno-heptose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-09 _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 210.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 289 _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 2RIA _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 1 289 D-glycero-alpha-D-manno-heptose PDB ? 2 289 D-glycero-D-manno-heptose PDB ? 3 289 D-glycero-manno-heptose 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 289 O7 O7 O 0 1 N N N 32.921 -12.682 11.382 -4.169 0.505 0.558 O7 289 1 289 C7 C7 C 0 1 N N N 31.734 -13.071 10.666 -2.910 0.782 -0.058 C7 289 2 289 C6 C6 C 0 1 N N R 30.927 -11.822 10.275 -1.907 -0.311 0.316 C6 289 3 289 O6 O6 O 0 1 N N N 31.504 -11.282 9.089 -2.333 -1.558 -0.238 O6 289 4 289 C5 C5 C 0 1 N N R 29.409 -12.152 10.029 -0.528 0.049 -0.241 C5 289 5 289 O5 O5 O 0 1 N N N 29.284 -12.921 8.749 -0.101 1.295 0.314 O5 289 6 289 C1 C1 C 0 1 N N S 27.862 -13.260 8.401 1.171 1.740 -0.161 C1 289 7 289 O1 O1 O 0 1 N Y N 27.128 -12.015 8.247 1.126 1.881 -1.582 O1 289 8 289 C2 C2 C 0 1 N N S 27.223 -14.138 9.542 2.242 0.714 0.216 C2 289 9 289 O2 O2 O 0 1 N N N 27.954 -15.381 9.663 2.325 0.611 1.639 O2 289 10 289 C3 C3 C 0 1 N N S 27.305 -13.351 10.887 1.865 -0.648 -0.374 C3 289 11 289 O3 O3 O 0 1 N N N 26.729 -14.140 11.920 2.821 -1.628 0.034 O3 289 12 289 C4 C4 C 0 1 N N S 28.798 -13.018 11.206 0.475 -1.045 0.134 C4 289 13 289 O4 O4 O 0 1 N N N 28.879 -12.283 12.449 0.082 -2.280 -0.468 O4 289 14 289 HO7 HO7 H 0 1 N Y N 33.645 -12.596 10.773 -4.854 1.159 0.364 HO7 289 15 289 H71 H7 H 0 1 N N N 32.020 -13.619 9.756 -3.033 0.807 -1.141 H71 289 16 289 H72 H7A H 0 1 N N N 31.117 -13.715 11.310 -2.540 1.747 0.288 H72 289 17 289 H6 H6 H 0 1 N N N 30.967 -11.098 11.102 -1.850 -0.396 1.401 H6 289 18 289 HO6 HO6 H 0 1 N Y N 30.827 -11.162 8.433 -2.406 -1.555 -1.202 HO6 289 19 289 H5 H5 H 0 1 N N N 28.855 -11.203 9.978 -0.585 0.135 -1.326 H5 289 20 289 H1 H1 H 0 1 N N N 27.823 -13.837 7.466 1.412 2.701 0.293 H1 289 21 289 HO1 HO1 H 0 1 N Y N 26.968 -11.633 9.102 0.467 2.517 -1.893 HO1 289 22 289 H2 H2 H 0 1 N N N 26.173 -14.359 9.301 3.206 1.030 -0.182 H2 289 23 289 HO2 HO2 H 0 1 N Y N 28.114 -15.740 8.798 2.556 1.439 2.081 HO2 289 24 289 H3 H3 H 0 1 N N N 26.749 -12.405 10.810 1.850 -0.582 -1.462 H3 289 25 289 HO3 HO3 H 0 1 N Y N 26.601 -15.028 11.607 3.726 -1.436 -0.248 HO3 289 26 289 H4 H4 H 0 1 N N N 29.369 -13.953 11.304 0.502 -1.159 1.217 H4 289 27 289 HO4 HO4 H 0 1 N Y N 28.897 -12.893 13.177 0.674 -3.019 -0.273 HO4 289 28 # # 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 289 C7 O7 SING N N 1 289 O7 HO7 SING N N 2 289 C6 C7 SING N N 3 289 C7 H71 SING N N 4 289 C7 H72 SING N N 5 289 O6 C6 SING N N 6 289 C5 C6 SING N N 7 289 C6 H6 SING N N 8 289 O6 HO6 SING N N 9 289 O5 C5 SING N N 10 289 C5 C4 SING N N 11 289 C5 H5 SING N N 12 289 C1 O5 SING N N 13 289 O1 C1 SING N N 14 289 C1 C2 SING N N 15 289 C1 H1 SING N N 16 289 O1 HO1 SING N N 17 289 C2 O2 SING N N 18 289 C2 C3 SING N N 19 289 C2 H2 SING N N 20 289 O2 HO2 SING N N 21 289 C3 C4 SING N N 22 289 C3 O3 SING N N 23 289 C3 H3 SING N N 24 289 O3 HO3 SING N N 25 289 C4 O4 SING N N 26 289 C4 H4 SING N N 27 289 O4 HO4 SING N N 28 # # 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 289 SMILES ACDLabs 10.04 "OC1C(O)C(OC(O)C1O)C(O)CO" 289 SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O" 289 SMILES CACTVS 3.341 "OC[CH](O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O" 289 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)O" 289 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C1C(C(C(C(O1)O)O)O)O)O)O" 289 InChI InChI 1.03 "InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4+,5+,6-,7+/m1/s1" 289 InChIKey InChI 1.03 BGWQRWREUZVRGI-QTNLNCNHSA-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 289 "SYSTEMATIC NAME" ACDLabs 10.04 D-glycero-alpha-D-manno-heptopyranose 289 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol" 289 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 D-gro-a-D-manHepp 289 "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 DDmanHep # # 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 289 "CARBOHYDRATE ISOMER" D PDB ? 289 "CARBOHYDRATE RING" pyranose PDB ? 289 "CARBOHYDRATE ANOMER" alpha PDB ? 289 "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 289 "Create component" 2007-11-09 RCSB 289 "Modify descriptor" 2011-06-04 RCSB 289 "Other modification" 2019-08-12 RCSB 289 "Other modification" 2019-12-19 RCSB 289 "Other modification" 2020-07-03 RCSB 289 "Modify synonyms" 2020-07-17 RCSB 289 "Modify atom id" 2020-07-17 RCSB 289 "Modify component atom id" 2020-07-17 RCSB ##