data_FQZ # _chem_comp.id FQZ _chem_comp.name "(1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O4" _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 174.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FQZ _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 6H5G _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 FQZ O16 O1 O 0 1 N N N 55.001 6.394 51.547 2.942 -1.048 -0.578 O16 FQZ 1 FQZ C14 C1 C 0 1 N N N 54.900 7.128 52.562 2.525 -0.093 0.034 C14 FQZ 2 FQZ O15 O2 O 0 1 N N N 55.626 6.968 53.590 3.351 0.919 0.343 O15 FQZ 3 FQZ C5 C2 C 0 1 N N R 53.849 8.224 52.551 1.077 -0.036 0.446 C5 FQZ 4 FQZ C6 C3 C 0 1 N N N 54.475 9.444 51.916 0.361 -1.301 -0.031 C6 FQZ 5 FQZ C1 C4 C 0 1 N N S 53.475 10.596 51.796 -1.110 -1.243 0.387 C1 FQZ 6 FQZ C21 C5 C 0 1 N N N 54.247 11.832 51.413 -1.826 -2.508 -0.090 C21 FQZ 7 FQZ C4 C6 C 0 1 N N N 53.280 8.578 53.924 0.416 1.192 -0.183 C4 FQZ 8 FQZ C3 C7 C 0 1 N N R 52.202 9.657 53.723 -1.055 1.250 0.235 C3 FQZ 9 FQZ O19 O3 O 0 1 N N N 51.590 9.981 54.983 -1.672 2.397 -0.352 O19 FQZ 10 FQZ C2 C8 C 0 1 N N R 52.800 10.899 53.112 -1.771 -0.015 -0.242 C2 FQZ 11 FQZ O17 O4 O 0 1 N N N 51.797 11.876 52.885 -3.145 0.039 0.149 O17 FQZ 12 FQZ H1 H1 H 0 1 N N N 56.217 6.237 53.450 4.270 0.839 0.054 H1 FQZ 13 FQZ H2 H2 H 0 1 N N N 53.016 7.893 51.913 1.010 0.031 1.532 H2 FQZ 14 FQZ H3 H3 H 0 1 N N N 54.835 9.178 50.911 0.427 -1.369 -1.117 H3 FQZ 15 FQZ H4 H4 H 0 1 N N N 55.324 9.772 52.534 0.831 -2.176 0.417 H4 FQZ 16 FQZ H5 H5 H 0 1 N N N 52.723 10.362 51.028 -1.177 -1.176 1.473 H5 FQZ 17 FQZ H6 H6 H 0 1 N N N 53.555 12.682 51.318 -1.355 -3.383 0.358 H6 FQZ 18 FQZ H7 H7 H 0 1 N N N 54.995 12.052 52.189 -2.874 -2.467 0.208 H7 FQZ 19 FQZ H8 H8 H 0 1 N N N 52.834 7.685 54.386 0.926 2.093 0.157 H8 FQZ 20 FQZ H9 H9 H 0 1 N N N 54.080 8.965 54.572 0.482 1.124 -1.269 H9 FQZ 21 FQZ H10 H10 H 0 1 N N N 51.441 9.259 53.036 -1.122 1.318 1.321 H10 FQZ 22 FQZ H11 H11 H 0 1 N N N 51.215 9.196 55.364 -1.269 3.237 -0.093 H11 FQZ 23 FQZ H12 H12 H 0 1 N N N 53.555 11.299 53.805 -1.704 -0.083 -1.328 H12 FQZ 24 FQZ H13 H13 H 0 1 N N N 51.361 12.079 53.704 -3.627 0.794 -0.214 H13 FQZ 25 FQZ H14 H14 H 0 1 N N N 54.755 11.664 50.452 -1.760 -2.576 -1.176 H14 FQZ 26 # # 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 FQZ C21 C1 SING N N 1 FQZ O16 C14 DOUB N N 2 FQZ C1 C6 SING N N 3 FQZ C1 C2 SING N N 4 FQZ C6 C5 SING N N 5 FQZ C5 C14 SING N N 6 FQZ C5 C4 SING N N 7 FQZ C14 O15 SING N N 8 FQZ O17 C2 SING N N 9 FQZ C2 C3 SING N N 10 FQZ C3 C4 SING N N 11 FQZ C3 O19 SING N N 12 FQZ O15 H1 SING N N 13 FQZ C5 H2 SING N N 14 FQZ C6 H3 SING N N 15 FQZ C6 H4 SING N N 16 FQZ C1 H5 SING N N 17 FQZ C21 H6 SING N N 18 FQZ C21 H7 SING N N 19 FQZ C4 H8 SING N N 20 FQZ C4 H9 SING N N 21 FQZ C3 H10 SING N N 22 FQZ O19 H11 SING N N 23 FQZ C2 H12 SING N N 24 FQZ O17 H13 SING N N 25 FQZ C21 H14 SING N N 26 # # 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 FQZ InChI InChI 1.03 "InChI=1S/C8H14O4/c1-4-2-5(8(11)12)3-6(9)7(4)10/h4-7,9-10H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,7+/m0/s1" FQZ InChIKey InChI 1.03 OBDLOCPYNMEWCH-BDVNFPICSA-N FQZ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O" FQZ SMILES CACTVS 3.385 "C[CH]1C[CH](C[CH](O)[CH]1O)C(O)=O" FQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1C[C@H](C[C@H]([C@@H]1O)O)C(=O)O" FQZ SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(CC(C1O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id FQZ _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~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(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 FQZ "Create component" 2018-07-25 RCSB FQZ "Other modification" 2018-08-21 EBI FQZ "Initial release" 2019-07-24 RCSB FQZ "Modify name" 2019-09-01 EBI ##