data_94E # _chem_comp.id 94E _chem_comp.name "(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-17 _chem_comp.pdbx_modified_date 2017-08-04 _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 256.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94E _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 5NPC _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 94E C1 C1 C 0 1 N N R 29.986 80.401 34.969 0.570 -1.074 0.717 C1 94E 1 94E C3 C2 C 0 1 N N S 27.622 80.331 35.974 -1.703 -1.164 -0.343 C3 94E 2 94E C6 C3 C 0 1 N N S 30.633 79.863 36.232 0.344 0.394 1.116 C6 94E 3 94E C2 C4 C 0 1 N N R 28.535 79.902 34.832 -0.718 -1.857 0.599 C2 94E 4 94E C4 C5 C 0 1 N N R 28.194 79.651 37.213 -1.996 0.236 0.208 C4 94E 5 94E C5 C6 C 0 1 N N R 29.704 79.943 37.465 -0.701 1.044 0.204 C5 94E 6 94E C7 C7 C 0 1 N N N 30.286 79.011 38.540 -0.990 2.462 0.699 C7 94E 7 94E O6 O1 O 0 1 N N N 31.841 80.644 36.441 1.613 1.027 0.808 O8 94E 8 94E O1 O2 O 0 1 N N N 30.208 81.808 35.127 1.278 -0.987 -0.533 O9 94E 9 94E O7 O3 O 0 1 N N N 30.056 77.632 38.215 -1.875 3.114 -0.214 O10 94E 10 94E O4 O4 O 0 1 N N N 27.358 80.084 38.268 -2.967 0.882 -0.617 O11 94E 11 94E O3 O5 O 0 1 N N N 26.224 79.970 35.776 -2.915 -1.917 -0.412 O12 94E 12 94E O2 O6 O 0 1 N N N 27.899 80.193 33.596 -0.427 -3.162 0.094 O13 94E 13 94E S14 S1 S 0 1 N N N 31.588 82.058 35.821 2.247 0.186 -0.305 S14 94E 14 94E O15 O7 O 0 1 N N N 32.547 82.466 34.830 3.440 -0.369 0.231 O15 94E 15 94E O16 O8 O 0 1 N N N 31.542 83.079 36.868 2.212 0.979 -1.484 O16 94E 16 94E H1 H1 H 0 1 N N N 30.557 80.034 34.103 1.208 -1.554 1.459 H1 94E 17 94E H2 H2 H 0 1 N N N 27.706 81.420 36.101 -1.265 -1.082 -1.337 H2 94E 18 94E H3 H3 H 0 1 N N N 30.901 78.809 36.069 0.090 0.490 2.172 H3 94E 19 94E H4 H4 H 0 1 N N N 28.598 78.806 34.903 -1.172 -1.950 1.585 H4 94E 20 94E H5 H5 H 0 1 N N N 28.084 78.564 37.083 -2.374 0.156 1.227 H5 94E 21 94E H6 H6 H 0 1 N N N 29.771 80.970 37.854 -0.310 1.091 -0.812 H6 94E 22 94E H7 H7 H 0 1 N N N 31.369 79.185 38.617 -1.453 2.416 1.684 H7 94E 23 94E H8 H8 H 0 1 N N N 29.809 79.236 39.505 -0.057 3.022 0.762 H8 94E 24 94E H9 H9 H 0 1 N N N 30.425 77.080 38.895 -2.103 4.019 0.038 H9 94E 25 94E H10 H10 H 0 1 N N N 27.653 79.699 39.085 -3.812 0.415 -0.670 H10 94E 26 94E H11 H11 H 0 1 N N N 25.712 80.265 36.520 -2.802 -2.815 -0.753 H11 94E 27 94E H12 H12 H 0 1 N N N 27.014 79.848 33.606 -1.206 -3.726 -0.010 H12 94E 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 94E O2 C2 SING N N 1 94E O15 S14 DOUB N N 2 94E C2 C1 SING N N 3 94E C2 C3 SING N N 4 94E C1 O1 SING N N 5 94E C1 C6 SING N N 6 94E O1 S14 SING N N 7 94E O3 C3 SING N N 8 94E S14 O6 SING N N 9 94E S14 O16 DOUB N N 10 94E C3 C4 SING N N 11 94E C6 O6 SING N N 12 94E C6 C5 SING N N 13 94E C4 C5 SING N N 14 94E C4 O4 SING N N 15 94E C5 C7 SING N N 16 94E O7 C7 SING N N 17 94E C1 H1 SING N N 18 94E C3 H2 SING N N 19 94E C6 H3 SING N N 20 94E C2 H4 SING N N 21 94E C4 H5 SING N N 22 94E C5 H6 SING N N 23 94E C7 H7 SING N N 24 94E C7 H8 SING N N 25 94E O7 H9 SING N N 26 94E O4 H10 SING N N 27 94E O3 H11 SING N N 28 94E O2 H12 SING N N 29 # 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 94E InChI InChI 1.03 "InChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1" 94E InChIKey InChI 1.03 ZCXRKCCKXOHKLN-XQCVOTFFSA-N 94E SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[S](=O)(=O)O[C@@H]12" 94E SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[S](=O)(=O)O[CH]12" 94E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O)(=O)O2)O)O)O)O" 94E SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C2C1OS(=O)(=O)O2)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 94E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-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 94E "Create component" 2017-04-17 EBI 94E "Initial release" 2017-08-09 RCSB #