data_9FQ # _chem_comp.id 9FQ _chem_comp.name "(3~{a}~{S},4~{R},5~{S},6~{R},7~{R},7~{a}~{R})-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 2017-05-17 _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 9FQ _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 5O0S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 9FQ C1 C1 C 0 1 N N S 57.633 66.808 61.545 -0.704 -0.453 1.191 C1 9FQ 1 9FQ C2 C2 C 0 1 N N R 57.134 66.327 60.181 -0.242 -1.542 0.219 C2 9FQ 2 9FQ C3 C3 C 0 1 N N S 58.290 65.908 59.243 1.283 -1.590 0.155 C3 9FQ 3 9FQ C4 C4 C 0 1 N N R 59.329 66.994 59.144 1.798 -0.245 -0.368 C4 9FQ 4 9FQ C5 C5 C 0 1 N N R 59.946 67.290 60.499 1.403 0.846 0.627 C5 9FQ 5 9FQ C6 C6 C 0 1 N N N 61.021 68.379 60.456 1.904 2.198 0.115 C6 9FQ 6 9FQ C7 C7 C 0 1 N N R 58.868 67.674 61.502 -0.102 0.911 0.815 C7 9FQ 7 9FQ O8 O1 O 0 1 N N N 56.624 67.683 62.142 -2.122 -0.242 0.935 O8 9FQ 8 9FQ O9 O2 O 0 1 N N N 56.173 65.288 60.311 -0.736 -2.808 0.660 O9 9FQ 9 9FQ O10 O3 O 0 1 N N N 57.699 65.662 57.942 1.692 -2.638 -0.726 O10 9FQ 10 9FQ O11 O4 O 0 1 N N N 60.361 66.578 58.236 3.221 -0.291 -0.491 O11 9FQ 11 9FQ O12 O5 O 0 1 N N N 61.758 68.398 61.686 3.333 2.200 0.094 O12 9FQ 12 9FQ O13 O6 O 0 1 N N N 58.292 68.973 61.173 -0.788 1.296 -0.383 O13 9FQ 13 9FQ S14 S1 S 0 1 N N N 56.991 69.187 61.982 -2.134 0.594 -0.353 S14 9FQ 14 9FQ O15 O7 O 0 1 N N N 56.033 69.837 61.126 -2.139 -0.327 -1.435 O15 9FQ 15 9FQ O16 O8 O 0 1 N N N 57.214 69.726 63.281 -3.118 1.605 -0.181 O16 9FQ 16 9FQ H1 H1 H 0 1 N N N 57.814 65.938 62.194 -0.505 -0.719 2.230 H1 9FQ 17 9FQ H2 H2 H 0 1 N N N 56.641 67.187 59.704 -0.636 -1.328 -0.774 H2 9FQ 18 9FQ H3 H3 H 0 1 N N N 58.753 64.990 59.633 1.685 -1.773 1.152 H3 9FQ 19 9FQ H4 H4 H 0 1 N N N 58.850 67.910 58.768 1.350 -0.035 -1.339 H4 9FQ 20 9FQ H5 H5 H 0 1 N N N 60.423 66.366 60.859 1.866 0.636 1.591 H5 9FQ 21 9FQ H6 H6 H 0 1 N N N 61.710 68.176 59.623 1.526 2.367 -0.893 H6 9FQ 22 9FQ H7 H7 H 0 1 N N N 60.541 69.357 60.305 1.549 2.991 0.774 H7 9FQ 23 9FQ H8 H8 H 0 1 N N N 59.315 67.711 62.507 -0.332 1.644 1.589 H8 9FQ 24 9FQ H9 H9 H 0 1 N N N 55.476 65.571 60.891 -0.483 -3.549 0.092 H9 9FQ 25 9FQ H10 H10 H 0 1 N N N 57.046 64.976 58.015 1.391 -3.517 -0.458 H10 9FQ 26 9FQ H11 H11 H 0 1 N N N 61.019 67.260 58.170 3.542 -0.973 -1.097 H11 9FQ 27 9FQ H12 H12 H 0 1 N N N 62.421 69.077 61.648 3.721 3.027 -0.221 H12 9FQ 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 9FQ O10 C3 SING N N 1 9FQ O11 C4 SING N N 2 9FQ C4 C3 SING N N 3 9FQ C4 C5 SING N N 4 9FQ C3 C2 SING N N 5 9FQ C2 O9 SING N N 6 9FQ C2 C1 SING N N 7 9FQ C6 C5 SING N N 8 9FQ C6 O12 SING N N 9 9FQ C5 C7 SING N N 10 9FQ O15 S14 DOUB N N 11 9FQ O13 C7 SING N N 12 9FQ O13 S14 SING N N 13 9FQ C7 C1 SING N N 14 9FQ C1 O8 SING N N 15 9FQ S14 O8 SING N N 16 9FQ S14 O16 DOUB N N 17 9FQ C1 H1 SING N N 18 9FQ C2 H2 SING N N 19 9FQ C3 H3 SING N N 20 9FQ C4 H4 SING N N 21 9FQ C5 H5 SING N N 22 9FQ C6 H6 SING N N 23 9FQ C6 H7 SING N N 24 9FQ C7 H8 SING N N 25 9FQ O9 H9 SING N N 26 9FQ O10 H10 SING N N 27 9FQ O11 H11 SING N N 28 9FQ O12 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 9FQ 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" 9FQ InChIKey InChI 1.03 ZCXRKCCKXOHKLN-GEGSFZHJSA-N 9FQ 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" 9FQ SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[S](=O)(=O)O[CH]12" 9FQ 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" 9FQ 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 9FQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{a}~{S},4~{R},5~{S},6~{R},7~{R},7~{a}~{R})-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 9FQ "Create component" 2017-05-17 RCSB 9FQ "Initial release" 2017-08-09 RCSB #