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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 N N N -28.506 17.894 -1.860 -1.717 -0.037 0.417  C3  HBE 1  
HBE C4  C2  C 0 1 N N S N N N -29.070 18.666 -3.054 -0.928 0.864  -0.510 C4  HBE 2  
HBE C5  C3  C 0 1 N N S N N N -27.904 19.355 -3.720 0.553  0.870  -0.205 C5  HBE 3  
HBE C1  C4  C 0 1 N N S N N N -26.935 16.974 -3.655 0.389  -1.601 0.249  C1  HBE 4  
HBE C2  C5  C 0 1 N N S N N N -27.291 16.999 -2.185 -1.080 -1.401 0.583  C2  HBE 5  
HBE C6  C6  C 0 1 N N R N N N -26.997 18.309 -4.383 1.198  -0.487 -0.391 C6  HBE 6  
HBE O7  O1  O 0 1 N N N 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 
HBE "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HBE 
_pdbx_chem_comp_pcm.modified_residue_id                ASP 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OD2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
