data_HBE # _chem_comp.id HBE _chem_comp.name "(2~{R},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2019-10-04 _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 176.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HBE _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 6IBR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HBE C3 C1 C 0 1 N N R -28.506 17.894 -1.860 -1.717 -0.037 0.417 C3 HBE 1 HBE C4 C2 C 0 1 N N S -29.070 18.666 -3.054 -0.928 0.864 -0.510 C4 HBE 2 HBE C5 C3 C 0 1 N N S -27.904 19.355 -3.720 0.553 0.870 -0.205 C5 HBE 3 HBE C1 C4 C 0 1 N N S -26.935 16.974 -3.655 0.389 -1.601 0.249 C1 HBE 4 HBE C2 C5 C 0 1 N N S -27.291 16.999 -2.185 -1.080 -1.401 0.583 C2 HBE 5 HBE C6 C6 C 0 1 N N R -26.997 18.309 -4.383 1.198 -0.487 -0.391 C6 HBE 6 HBE O7 O1 O 0 1 N N N -27.177 20.140 -2.737 0.743 1.289 1.148 O7 HBE 7 HBE O8 O2 O 0 1 N N N -29.983 19.668 -2.619 -1.429 2.197 -0.391 O8 HBE 8 HBE O9 O3 O 0 1 N N N -29.536 17.116 -1.294 -3.034 -0.204 -0.112 O9 HBE 9 HBE C10 C7 C 0 1 N N N -25.608 18.898 -4.576 2.594 -0.463 0.236 C10 HBE 10 HBE O11 O4 O 0 1 N N N -24.800 18.002 -5.325 3.421 0.457 -0.478 O11 HBE 11 HBE O12 O5 O 0 1 N N N -27.883 16.039 -4.151 -0.670 -2.147 -0.554 O12 HBE 12 HBE H1 H1 H 0 1 N N N -28.173 18.636 -1.119 -1.788 0.440 1.394 H1 HBE 13 HBE H2 H2 H 0 1 N N N -29.547 17.968 -3.757 -1.073 0.525 -1.536 H2 HBE 14 HBE H3 H3 H 0 1 N N N -28.292 20.022 -4.504 1.045 1.584 -0.866 H3 HBE 15 HBE H4 H4 H 0 1 N N N -25.919 16.566 -3.762 0.957 -2.290 0.873 H4 HBE 16 HBE H5 H5 H 0 1 N N N -26.920 16.246 -1.474 -1.466 -1.989 1.416 H5 HBE 17 HBE H7 H7 H 0 1 N N N -27.409 18.114 -5.384 1.295 -0.689 -1.457 H7 HBE 18 HBE H8 H8 H 0 1 N N N -27.762 20.777 -2.344 0.403 2.175 1.337 H8 HBE 19 HBE H9 H9 H 0 1 N N N -30.727 19.257 -2.195 -2.363 2.289 -0.622 H9 HBE 20 HBE H10 H10 H 0 1 N N N -29.196 16.632 -0.551 -3.520 0.625 -0.227 H10 HBE 21 HBE H11 H11 H 0 1 N N N -25.146 19.070 -3.593 2.519 -0.150 1.278 H11 HBE 22 HBE H12 H12 H 0 1 N N N -25.689 19.853 -5.116 3.031 -1.460 0.187 H12 HBE 23 HBE H13 H13 H 0 1 N N N -23.935 18.377 -5.441 4.323 0.524 -0.135 H13 HBE 24 # # 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 HBE O11 C10 SING N N 1 HBE C10 C6 SING N N 2 HBE C6 C5 SING N N 3 HBE C6 C1 SING N N 4 HBE O12 C1 SING N N 5 HBE C5 C4 SING N N 6 HBE C5 O7 SING N N 7 HBE C1 C2 SING N N 8 HBE C4 O8 SING N N 9 HBE C4 C3 SING N N 10 HBE C2 C3 SING N N 11 HBE C3 O9 SING N N 12 HBE C3 H1 SING N N 13 HBE C4 H2 SING N N 14 HBE C5 H3 SING N N 15 HBE C1 H4 SING N N 16 HBE C2 H5 SING N N 17 HBE C6 H7 SING N N 18 HBE O7 H8 SING N N 19 HBE O8 H9 SING N N 20 HBE O9 H10 SING N N 21 HBE C10 H11 SING N N 22 HBE C10 H12 SING N N 23 HBE O11 H13 SING N N 24 HBE C2 O12 SING N N 25 # # 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 HBE InChI InChI 1.03 "InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3+,4+,5-,6+,7-/m1/s1" HBE InChIKey InChI 1.03 YQLWKYQDOQEWRD-URFJBAFZSA-N HBE SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@@H]12" HBE SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[CH]12" HBE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@@H]([C@@H]([C@H](C2[C@H]1O2)O)O)O)O" HBE SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C2C1O2)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id HBE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HBE "Create component" 2018-12-03 EBI HBE "Initial release" 2019-10-09 RCSB ##