data_7GW
# 
_chem_comp.id                                    7GW 
_chem_comp.name                                  "(2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-24 
_chem_comp.pdbx_modified_date                    2017-04-28 
_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                        180.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7GW 
_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        5M63 
_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 
7GW O1  O1  O 0 1 N N N -0.639 42.202 21.529 3.103  1.641  0.202  O1  7GW 1  
7GW C1  C1  C 0 1 N N N -1.918 41.697 21.817 2.653  0.314  -0.080 C1  7GW 2  
7GW C2  C2  C 0 1 N N S -2.298 40.754 20.866 1.140  0.326  -0.309 C2  7GW 3  
7GW O2  O2  O 0 1 N N N -3.850 40.776 20.763 0.440  0.566  0.931  O2  7GW 4  
7GW C3  C3  C 0 1 N N R -4.243 39.556 20.691 -0.899 0.072  0.759  C3  7GW 5  
7GW C4  C4  C 0 1 N N N -4.518 39.160 19.258 -1.813 1.202  0.283  C4  7GW 6  
7GW O3  O3  O 0 1 N N N -5.090 37.878 19.230 -1.369 1.669  -0.993 O3  7GW 7  
7GW O4  O4  O 0 1 N N N -5.391 40.110 18.704 -3.153 0.717  0.172  O4  7GW 8  
7GW C5  C5  C 0 1 N N R -3.021 38.648 21.387 -0.843 -1.041 -0.306 C5  7GW 9  
7GW O5  O5  O 0 1 N N N -3.312 38.545 22.810 -1.228 -2.295 0.261  O5  7GW 10 
7GW C6  C6  C 0 1 N N S -1.906 39.248 21.184 0.642  -1.076 -0.741 C6  7GW 11 
7GW O6  O6  O 0 1 N N N -0.920 39.104 22.334 1.352  -2.105 -0.048 O6  7GW 12 
7GW H1  H1  H 0 1 N N N -0.396 42.843 22.187 4.055  1.708  0.358  H1  7GW 13 
7GW H2  H2  H 0 1 N N N -2.642 42.525 21.815 3.153  -0.056 -0.975 H2  7GW 14 
7GW H3  H3  H 0 1 N N N -1.905 41.224 22.810 2.888  -0.336 0.762  H3  7GW 15 
7GW H4  H4  H 0 1 N N N -1.883 41.011 19.880 0.872  1.075  -1.055 H4  7GW 16 
7GW H5  H5  H 0 1 N N N -5.151 39.377 21.286 -1.268 -0.334 1.701  H5  7GW 17 
7GW H6  H6  H 0 1 N N N -4.484 37.252 19.609 -1.904 2.388  -1.357 H6  7GW 18 
7GW H7  H7  H 0 1 N N N -4.985 40.968 18.733 -3.273 0.046  -0.514 H7  7GW 19 
7GW H8  H8  H 0 1 N N N -3.055 37.650 20.926 -1.485 -0.793 -1.151 H8  7GW 20 
7GW H9  H9  H 0 1 N N N -2.634 38.033 23.236 -1.212 -3.032 -0.365 H9  7GW 21 
7GW H10 H10 H 0 1 N N N -1.414 38.856 20.282 0.728  -1.205 -1.820 H10 7GW 22 
7GW H11 H11 H 0 1 N N N -0.727 38.184 22.473 2.304  -2.110 -0.219 H11 7GW 23 
7GW H12 H12 H 0 1 N N N -3.566 39.159 18.707 -1.782 2.022  1.001  H12 7GW 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 
7GW O4 C4  SING N N 1  
7GW O3 C4  SING N N 2  
7GW C4 C3  SING N N 3  
7GW C3 O2  SING N N 4  
7GW C3 C5  SING N N 5  
7GW O2 C2  SING N N 6  
7GW C2 C6  SING N N 7  
7GW C2 C1  SING N N 8  
7GW C6 C5  SING N N 9  
7GW C6 O6  SING N N 10 
7GW C5 O5  SING N N 11 
7GW O1 C1  SING N N 12 
7GW O1 H1  SING N N 13 
7GW C1 H2  SING N N 14 
7GW C1 H3  SING N N 15 
7GW C2 H4  SING N N 16 
7GW C3 H5  SING N N 17 
7GW O3 H6  SING N N 18 
7GW O4 H7  SING N N 19 
7GW C5 H8  SING N N 20 
7GW O5 H9  SING N N 21 
7GW C6 H10 SING N N 22 
7GW O6 H11 SING N N 23 
7GW C4 H12 SING N N 24 
# 
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 
7GW InChI            InChI                1.03  "InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2/t2-,3+,4+,5+/m0/s1" 
7GW InChIKey         InChI                1.03  IRLQCNDEPRBYOU-NRXMZTRTSA-N                                                    
7GW SMILES_CANONICAL CACTVS               3.385 "OC[C@@H]1O[C@@H](C(O)O)[C@H](O)[C@@H]1O"                                      
7GW SMILES           CACTVS               3.385 "OC[CH]1O[CH](C(O)O)[CH](O)[CH]1O"                                             
7GW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@H]1[C@H]([C@H]([C@@H](O1)C(O)O)O)O)O"                                    
7GW SMILES           "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(O1)C(O)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 
7GW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7GW "Create component"   2016-10-24 EBI  
7GW "Other modification" 2016-12-21 EBI  
7GW "Initial release"    2017-05-03 RCSB 
# 
