data_93Z # _chem_comp.id 93Z _chem_comp.name "[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H14 O9 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 274.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93Z _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 5NPB _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 93Z C4 C1 C 0 1 N N R 82.892 15.604 37.101 -2.160 0.712 0.321 C4 93Z 1 93Z C5 C2 C 0 1 N N R 83.693 14.288 37.010 -0.856 1.110 -0.374 C5 93Z 2 93Z C6 C3 C 0 1 N N S 83.510 13.549 35.667 0.236 0.094 -0.031 C6 93Z 3 93Z C3 C4 C 0 1 N N S 83.220 16.445 35.869 -2.588 -0.677 -0.157 C3 93Z 4 93Z C2 C5 C 0 1 N N R 82.604 15.780 34.637 -1.497 -1.693 0.186 C2 93Z 5 93Z C1 C6 C 0 1 N N S 82.648 14.248 34.624 -0.193 -1.295 -0.508 C1 93Z 6 93Z C8 C7 C 0 1 N N N 83.436 13.351 38.201 -0.428 2.499 0.104 C8 93Z 7 93Z O7 O7 O 0 1 N N N 84.787 13.184 35.093 1.454 0.466 -0.679 O7 93Z 8 93Z O9 O2 O 0 1 N N N 82.104 12.851 38.260 -1.391 3.466 -0.318 O9 93Z 9 93Z O10 O3 O 0 1 N N N 83.261 16.301 38.291 -3.179 1.661 0.001 O10 93Z 10 93Z O11 O4 O 0 1 N N N 82.659 17.768 35.966 -3.806 -1.049 0.492 O11 93Z 11 93Z O12 O5 O 0 1 N N N 83.183 16.292 33.424 -1.896 -2.991 -0.260 O12 93Z 12 93Z S13 S1 S 0 1 N N N 85.366 11.775 35.495 2.705 0.156 0.129 S13 93Z 13 93Z O14 O6 O 0 1 N N N 86.034 11.332 34.249 3.789 0.764 -0.561 O14 93Z 14 93Z O15 O15 O 0 1 N N N 84.325 10.806 35.976 2.388 0.441 1.484 O15 93Z 15 93Z O16 O8 O 0 1 N N N 86.296 11.982 36.635 2.933 -1.347 0.047 O16 93Z 16 93Z H1 H1 H 0 1 N N N 81.817 15.371 37.105 -2.006 0.694 1.400 H1 93Z 17 93Z H2 H2 H 0 1 N N N 84.755 14.570 37.063 -1.010 1.128 -1.453 H2 93Z 18 93Z H3 H3 H 0 1 N N N 82.990 12.611 35.911 0.389 0.076 1.048 H3 93Z 19 93Z H4 H4 H 0 1 N N N 84.312 16.498 35.745 -2.742 -0.659 -1.236 H4 93Z 20 93Z H5 H5 H 0 1 N N N 81.540 16.058 34.636 -1.343 -1.711 1.265 H5 93Z 21 93Z H6 H6 H 0 1 N N N 83.000 13.932 33.631 -0.346 -1.277 -1.587 H6 93Z 22 93Z H8 H8 H 0 1 N N N 84.124 12.496 38.125 -0.360 2.505 1.192 H8 93Z 23 93Z H9 H9 H 0 1 N N N 83.640 13.905 39.129 0.545 2.746 -0.322 H9 93Z 24 93Z H10 H10 H 0 1 N N N 82.012 12.282 39.015 -1.184 4.372 -0.050 H10 93Z 25 93Z H11 H11 H 0 1 N N N 83.052 15.768 39.049 -4.035 1.471 0.408 H11 93Z 26 93Z H12 H12 H 0 1 N N N 83.022 18.211 36.724 -4.137 -1.921 0.236 H12 93Z 27 93Z H13 H13 H 0 1 N N N 83.154 17.242 33.435 -2.718 -3.308 0.140 H13 93Z 28 93Z O1 O1 O 0 1 N Y N 81.372 13.657 34.875 0.827 -2.244 -0.188 O1 93Z 29 93Z H7 H7 H 0 1 N N N 86.010 11.461 37.376 3.711 -1.654 0.532 H7 93Z 30 93Z H14 H14 H 0 1 N N N 81.452 12.711 34.857 0.622 -3.148 -0.463 H14 93Z 31 # 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 93Z O12 C2 SING N N 1 93Z O14 S13 DOUB N N 2 93Z C1 C2 SING N N 3 93Z C1 C6 SING N N 4 93Z C2 C3 SING N N 5 93Z O7 S13 SING N N 6 93Z O7 C6 SING N N 7 93Z S13 O15 DOUB N N 8 93Z S13 O16 SING N N 9 93Z C6 C5 SING N N 10 93Z C3 O11 SING N N 11 93Z C3 C4 SING N N 12 93Z C5 C4 SING N N 13 93Z C5 C8 SING N N 14 93Z C4 O10 SING N N 15 93Z C8 O9 SING N N 16 93Z C4 H1 SING N N 17 93Z C5 H2 SING N N 18 93Z C6 H3 SING N N 19 93Z C3 H4 SING N N 20 93Z C2 H5 SING N N 21 93Z C1 H6 SING N N 22 93Z C8 H8 SING N N 23 93Z C8 H9 SING N N 24 93Z O9 H10 SING N N 25 93Z O10 H11 SING N N 26 93Z O11 H12 SING N N 27 93Z O12 H13 SING N N 28 93Z C1 O1 SING N N 29 93Z O16 H7 SING N N 30 93Z O1 H14 SING N N 31 # 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 93Z InChI InChI 1.03 "InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7+/m1/s1" 93Z InChIKey InChI 1.03 PDBNIRCVRHFXAD-XZAJRHLXSA-N 93Z SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O" 93Z SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O" 93Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@H](C([C@H]1OS(=O)(=O)O)O)O)O)O)O" 93Z SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(C1OS(=O)(=O)O)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 93Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 93Z "Create component" 2017-04-17 EBI 93Z "Initial release" 2017-08-09 RCSB #