data_FSQ # _chem_comp.id FSQ _chem_comp.name "(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-25 _chem_comp.pdbx_modified_date 2019-09-01 _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 190.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FSQ _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 6H5C _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 FSQ O16 O1 O 0 1 N N N 8.031 16.050 18.008 -3.022 -1.017 0.717 O16 FSQ 1 FSQ C14 C1 C 0 1 N N N 9.032 16.103 18.755 -2.624 -0.118 0.014 C14 FSQ 2 FSQ O15 O2 O 0 1 N N N 10.006 16.827 18.435 -3.483 0.806 -0.444 O15 FSQ 3 FSQ C5 C2 C 0 1 N N S 9.119 15.244 19.983 -1.163 -0.032 -0.342 C5 FSQ 4 FSQ C6 C3 C 0 1 N N N 9.797 13.955 19.608 -0.409 -1.194 0.308 C6 FSQ 5 FSQ C1 C4 C 0 1 N N R 9.978 13.030 20.809 1.075 -1.106 -0.054 C1 FSQ 6 FSQ O28 O3 O 0 1 N N N 10.947 13.512 21.764 1.224 -1.177 -1.474 O28 FSQ 7 FSQ C21 C5 C 0 1 N N N 10.416 11.723 20.164 1.829 -2.267 0.596 C21 FSQ 8 FSQ C4 C6 C 0 1 N N N 7.770 14.952 20.627 -0.591 1.294 0.165 C4 FSQ 9 FSQ C3 C7 C 0 1 N N R 8.013 14.110 21.881 0.892 1.382 -0.198 C3 FSQ 10 FSQ O19 O4 O 0 1 N N N 6.754 13.839 22.528 1.426 2.620 0.276 O19 FSQ 11 FSQ C2 C8 C 0 1 N N S 8.658 12.774 21.514 1.646 0.220 0.453 C2 FSQ 12 FSQ O17 O5 O 0 1 N N N 8.865 11.952 22.661 3.032 0.302 0.115 O17 FSQ 13 FSQ H1 H1 H 0 1 N N N 9.822 17.259 17.609 -4.410 0.711 -0.185 H1 FSQ 14 FSQ H2 H2 H 0 1 N N N 9.746 15.762 20.724 -1.049 -0.086 -1.425 H2 FSQ 15 FSQ H3 H3 H 0 1 N N N 9.186 13.440 18.852 -0.522 -1.139 1.391 H3 FSQ 16 FSQ H4 H4 H 0 1 N N N 10.786 14.185 19.185 -0.816 -2.138 -0.053 H4 FSQ 17 FSQ H5 H5 H 0 1 N N N 11.015 12.897 22.485 0.883 -1.992 -1.865 H5 FSQ 18 FSQ H6 H6 H 0 1 N N N 10.580 10.965 20.944 1.422 -3.212 0.235 H6 FSQ 19 FSQ H7 H7 H 0 1 N N N 9.634 11.375 19.474 2.886 -2.205 0.338 H7 FSQ 20 FSQ H8 H8 H 0 1 N N N 7.276 15.896 20.902 -1.128 2.122 -0.299 H8 FSQ 21 FSQ H9 H9 H 0 1 N N N 7.133 14.396 19.923 -0.705 1.348 1.247 H9 FSQ 22 FSQ H10 H10 H 0 1 N N N 8.682 14.659 22.560 1.006 1.328 -1.280 H10 FSQ 23 FSQ H11 H11 H 0 1 N N N 6.904 13.316 23.307 0.994 3.402 -0.096 H11 FSQ 24 FSQ H12 H12 H 0 1 N N N 7.990 12.256 20.811 1.532 0.274 1.536 H12 FSQ 25 FSQ H13 H13 H 0 1 N N N 8.034 11.798 23.095 3.460 1.119 0.406 H13 FSQ 26 FSQ H14 H14 H 0 1 N N N 11.351 11.884 19.607 1.715 -2.213 1.679 H14 FSQ 27 # # 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 FSQ O16 C14 DOUB N N 1 FSQ O15 C14 SING N N 2 FSQ C14 C5 SING N N 3 FSQ C6 C5 SING N N 4 FSQ C6 C1 SING N N 5 FSQ C5 C4 SING N N 6 FSQ C21 C1 SING N N 7 FSQ C4 C3 SING N N 8 FSQ C1 C2 SING N N 9 FSQ C1 O28 SING N N 10 FSQ C2 C3 SING N N 11 FSQ C2 O17 SING N N 12 FSQ C3 O19 SING N N 13 FSQ O15 H1 SING N N 14 FSQ C5 H2 SING N N 15 FSQ C6 H3 SING N N 16 FSQ C6 H4 SING N N 17 FSQ O28 H5 SING N N 18 FSQ C21 H6 SING N N 19 FSQ C21 H7 SING N N 20 FSQ C4 H8 SING N N 21 FSQ C4 H9 SING N N 22 FSQ C3 H10 SING N N 23 FSQ O19 H11 SING N N 24 FSQ C2 H12 SING N N 25 FSQ O17 H13 SING N N 26 FSQ C21 H14 SING N N 27 # # 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 FSQ InChI InChI 1.03 "InChI=1S/C8H14O5/c1-8(13)3-4(7(11)12)2-5(9)6(8)10/h4-6,9-10,13H,2-3H2,1H3,(H,11,12)/t4-,5+,6-,8+/m0/s1" FSQ InChIKey InChI 1.03 OFMSIUGUPGSXKY-SKHQTKALSA-N FSQ SMILES_CANONICAL CACTVS 3.385 "C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O" FSQ SMILES CACTVS 3.385 "C[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O" FSQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]1(C[C@H](C[C@H]([C@@H]1O)O)C(=O)O)O" FSQ SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CC(CC(C1O)O)C(=O)O)O" # _pdbx_chem_comp_identifier.comp_id FSQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FSQ "Create component" 2018-07-25 RCSB FSQ "Other modification" 2018-08-21 EBI FSQ "Initial release" 2019-07-24 RCSB FSQ "Modify name" 2019-09-01 EBI ##