data_945 # _chem_comp.id 945 _chem_comp.name "[(1~{R},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 945 _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 5NPF _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 945 C5 C1 C 0 1 N N R 59.786 67.055 60.670 -0.758 -1.115 0.641 C5 945 1 945 C4 C2 C 0 1 N N R 59.219 66.835 59.270 -1.701 -0.797 -0.521 C4 945 2 945 C2 C3 C 0 1 N N R 57.046 65.875 60.272 -1.227 1.640 -0.239 C2 945 3 945 C6 C4 C 0 1 N N R 58.607 67.131 61.668 0.345 -0.056 0.707 C6 945 4 945 C1 C5 C 0 1 N N R 57.682 65.825 61.656 -0.284 1.321 0.923 C1 945 5 945 C3 C6 C 0 1 N N S 58.192 65.691 59.242 -2.330 0.581 -0.305 C3 945 6 945 C7 C7 C 0 1 N N N 60.794 68.222 60.706 -0.129 -2.493 0.425 C7 945 7 945 O7 O1 O 0 1 N N N 61.554 68.186 61.957 -1.147 -3.495 0.479 O8 945 8 945 O6 O2 O 0 1 N N N 57.941 68.330 61.369 1.081 -0.058 -0.518 O9 945 9 945 O2 O3 O 0 1 N N N 56.105 64.853 60.206 -1.814 2.927 -0.037 O10 945 10 945 O3 O4 O 0 1 N N N 57.663 65.635 57.929 -3.211 0.878 -1.390 O11 945 11 945 O4 O5 O 0 1 N N N 60.330 66.532 58.363 -2.731 -1.786 -0.583 O12 945 12 945 S13 S1 S 0 1 N N N 57.100 69.054 62.446 2.564 0.237 -0.349 S13 945 13 945 O14 O6 O 0 1 N N N 58.150 69.559 63.394 3.210 -1.016 0.227 O14 945 14 945 O15 O7 O 0 1 N N N 56.337 68.064 63.193 3.094 0.395 -1.658 O15 945 15 945 O16 O8 O 0 1 N N N 56.341 70.000 61.650 2.663 1.237 0.655 O16 945 16 945 H1 H1 H 0 1 N N N 60.352 66.147 60.926 -1.319 -1.115 1.575 H1 945 17 945 H2 H2 H 0 1 N N N 58.721 67.760 58.943 -1.140 -0.798 -1.456 H2 945 18 945 H3 H3 H 0 1 N N N 56.580 66.860 60.119 -0.666 1.639 -1.173 H3 945 19 945 H4 H4 H 0 1 N N N 59.038 67.202 62.677 1.017 -0.283 1.535 H4 945 20 945 H5 H5 H 0 1 N N N 56.895 65.962 62.413 0.502 2.076 0.970 H5 945 21 945 H7 H7 H 0 1 N N N 58.715 64.752 59.476 -2.891 0.582 0.629 H7 945 22 945 H8 H8 H 0 1 N N N 61.486 68.132 59.856 0.357 -2.522 -0.550 H8 945 23 945 H9 H9 H 0 1 N N N 60.250 69.176 60.637 0.609 -2.682 1.204 H9 945 24 945 H10 H10 H 0 1 N N N 62.173 68.907 61.973 -0.819 -4.396 0.350 H10 945 25 945 H11 H11 H 0 1 N N N 55.425 65.006 60.851 -2.425 3.194 -0.737 H11 945 26 945 H12 H12 H 0 1 N N N 57.022 64.936 57.875 -3.646 1.738 -1.320 H12 945 27 945 H13 H13 H 0 1 N N N 60.960 67.242 58.385 -3.367 -1.648 -1.298 H13 945 28 945 O1 O9 O 0 1 N Y N 58.483 64.507 62.013 -1.020 1.323 2.148 O1 945 29 945 H6 H6 H 0 1 N N N 58.060 69.118 64.231 4.162 -0.935 0.375 H6 945 30 945 H14 H14 H 0 1 N N N 58.836 64.579 62.892 -1.446 2.167 2.350 H14 945 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 945 O3 C3 SING N N 1 945 O4 C4 SING N N 2 945 C3 C4 SING N N 3 945 C3 C2 SING N N 4 945 C4 C5 SING N N 5 945 O2 C2 SING N N 6 945 C2 C1 SING N N 7 945 C5 C7 SING N N 8 945 C5 C6 SING N N 9 945 C7 O7 SING N N 10 945 O6 C6 SING N N 11 945 O6 S13 SING N N 12 945 O16 S13 DOUB N N 13 945 C1 C6 SING N N 14 945 S13 O15 DOUB N N 15 945 S13 O14 SING N N 16 945 C5 H1 SING N N 17 945 C4 H2 SING N N 18 945 C2 H3 SING N N 19 945 C6 H4 SING N N 20 945 C1 H5 SING N N 21 945 C3 H7 SING N N 22 945 C7 H8 SING N N 23 945 C7 H9 SING N N 24 945 O7 H10 SING N N 25 945 O2 H11 SING N N 26 945 O3 H12 SING N N 27 945 O4 H13 SING N N 28 945 C1 O1 SING N N 29 945 O14 H6 SING N N 30 945 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 945 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" 945 InChIKey InChI 1.03 PDBNIRCVRHFXAD-XQCVOTFFSA-N 945 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" 945 SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O" 945 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" 945 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 945 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{R},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 945 "Create component" 2017-04-17 EBI 945 "Initial release" 2017-08-09 RCSB #