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 #