data_6TO # _chem_comp.id 6TO _chem_comp.name "(3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-21 _chem_comp.pdbx_modified_date 2016-10-28 _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 320.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TO _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 5KJU _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 6TO C10 C1 C 0 1 N N R -51.162 5.728 -7.858 4.253 1.760 0.014 C10 6TO 1 6TO C13 C2 C 0 1 N N N -49.922 7.315 -9.952 2.631 -0.520 -0.200 C13 6TO 2 6TO C15 C3 C 0 1 N N N -51.980 6.730 -8.756 4.814 0.433 0.532 C15 6TO 3 6TO C01 C4 C 0 1 Y N N -41.641 1.776 -10.302 -6.657 -0.264 0.487 C01 6TO 4 6TO C02 C5 C 0 1 Y N N -42.662 0.811 -10.295 -6.387 -0.524 -0.852 C02 6TO 5 6TO C03 C6 C 0 1 Y N N -43.978 1.223 -10.403 -5.097 -0.440 -1.326 C03 6TO 6 6TO C04 C7 C 0 1 Y N N -44.302 2.588 -10.526 -4.056 -0.093 -0.457 C04 6TO 7 6TO C05 C8 C 0 1 Y N N -43.256 3.549 -10.540 -4.333 0.168 0.891 C05 6TO 8 6TO C06 C9 C 0 1 Y N N -41.931 3.163 -10.417 -5.627 0.087 1.353 C06 6TO 9 6TO O01 O1 O 0 1 N N N -40.327 1.390 -10.192 -7.930 -0.347 0.949 O01 6TO 10 6TO C07 C10 C 0 1 N N N -45.656 3.061 -10.634 -2.678 -0.002 -0.957 C07 6TO 11 6TO C08 C11 C 0 1 N N N -46.173 4.252 -10.325 -1.675 0.333 -0.116 C08 6TO 12 6TO C09 C12 C 0 1 N N N -47.625 4.471 -10.522 -0.344 0.420 -0.599 C09 6TO 13 6TO O02 O2 O 0 1 N N N -48.394 3.591 -10.938 -0.106 0.193 -1.770 O02 6TO 14 6TO O03 O3 O 0 1 N N N -48.063 5.719 -10.191 0.657 0.755 0.241 O03 6TO 15 6TO C11 C13 C 0 1 N N S -49.889 5.167 -8.563 2.786 1.875 0.445 C11 6TO 16 6TO C12 C14 C 0 1 N N R -49.458 5.903 -9.945 1.973 0.824 -0.313 C12 6TO 17 6TO C14 C15 C 0 1 N N N -51.137 7.660 -9.558 3.892 -0.694 0.169 C14 6TO 18 6TO O04 O4 O 0 1 N N N -48.812 5.003 -7.669 2.679 1.641 1.851 O04 6TO 19 6TO O05 O5 O 0 1 N N N -51.936 4.599 -7.584 4.338 1.792 -1.412 O05 6TO 20 6TO C16 C16 C 0 1 N N N -51.941 8.762 -10.298 4.412 -2.067 0.229 C16 6TO 21 6TO O06 O6 O 0 1 N N N -51.502 9.163 -11.385 3.692 -3.003 -0.055 O06 6TO 22 6TO O07 O7 O 0 1 N N N -53.000 9.163 -9.721 5.689 -2.288 0.600 O07 6TO 23 6TO H1 H1 H 0 1 N N N -50.863 6.243 -6.933 4.825 2.588 0.434 H1 6TO 24 6TO H2 H2 H 0 1 N N N -49.245 8.085 -10.290 2.044 -1.396 -0.432 H2 6TO 25 6TO H4 H4 H 0 1 N N N -52.628 7.330 -8.101 5.793 0.257 0.088 H4 6TO 26 6TO H5 H5 H 0 1 N N N -52.602 6.144 -9.449 4.912 0.482 1.617 H5 6TO 27 6TO H6 H6 H 0 1 N N N -42.423 -0.238 -10.206 -7.191 -0.792 -1.522 H6 6TO 28 6TO H7 H7 H 0 1 N N N -44.769 0.487 -10.393 -4.889 -0.643 -2.366 H7 6TO 29 6TO H8 H8 H 0 1 N N N -43.497 4.596 -10.648 -3.534 0.436 1.565 H8 6TO 30 6TO H9 H9 H 0 1 N N N -41.139 3.897 -10.409 -5.842 0.288 2.392 H9 6TO 31 6TO H10 H10 H 0 1 N N N -40.279 0.444 -10.123 -8.174 -1.225 1.274 H10 6TO 32 6TO H11 H11 H 0 1 N N N -46.362 2.343 -11.025 -2.466 -0.204 -1.996 H11 6TO 33 6TO H12 H12 H 0 1 N N N -45.545 5.041 -9.939 -1.886 0.535 0.924 H12 6TO 34 6TO H13 H13 H 0 1 N N N -50.176 4.154 -8.882 2.412 2.871 0.210 H13 6TO 35 6TO H14 H14 H 0 1 N N N -50.009 5.380 -10.740 1.908 1.107 -1.364 H14 6TO 36 6TO H16 H16 H 0 1 N N N -49.117 4.570 -6.881 1.776 1.699 2.192 H16 6TO 37 6TO H17 H17 H 0 1 N N N -51.439 3.998 -7.042 5.240 1.717 -1.754 H17 6TO 38 6TO H18 H18 H 0 1 N N N -53.418 9.830 -10.253 5.987 -3.208 0.625 H18 6TO 39 # 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 6TO O06 C16 DOUB N N 1 6TO O02 C09 DOUB N N 2 6TO C07 C04 SING N N 3 6TO C07 C08 DOUB N E 4 6TO C05 C04 DOUB Y N 5 6TO C05 C06 SING Y N 6 6TO C04 C03 SING Y N 7 6TO C09 C08 SING N N 8 6TO C09 O03 SING N N 9 6TO C06 C01 DOUB Y N 10 6TO C03 C02 DOUB Y N 11 6TO C01 C02 SING Y N 12 6TO C01 O01 SING N N 13 6TO C16 O07 SING N N 14 6TO C16 C14 SING N N 15 6TO O03 C12 SING N N 16 6TO C13 C12 SING N N 17 6TO C13 C14 DOUB N N 18 6TO C12 C11 SING N N 19 6TO C14 C15 SING N N 20 6TO C15 C10 SING N N 21 6TO C11 C10 SING N N 22 6TO C11 O04 SING N N 23 6TO C10 O05 SING N N 24 6TO C10 H1 SING N N 25 6TO C13 H2 SING N N 26 6TO C15 H4 SING N N 27 6TO C15 H5 SING N N 28 6TO C02 H6 SING N N 29 6TO C03 H7 SING N N 30 6TO C05 H8 SING N N 31 6TO C06 H9 SING N N 32 6TO O01 H10 SING N N 33 6TO C07 H11 SING N N 34 6TO C08 H12 SING N N 35 6TO C11 H13 SING N N 36 6TO C12 H14 SING N N 37 6TO O04 H16 SING N N 38 6TO O05 H17 SING N N 39 6TO O07 H18 SING N N 40 # 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 6TO InChI InChI 1.03 "InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1" 6TO InChIKey InChI 1.03 LKLFKFQUYFROPV-ADMZAUMBSA-N 6TO SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CC(=C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O)C(O)=O" 6TO SMILES CACTVS 3.385 "O[CH]1CC(=C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O" 6TO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1/C=C/C(=O)O[C@@H]2C=C(C[C@H]([C@@H]2O)O)C(=O)O)O" 6TO SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(ccc1C=CC(=O)OC2C=C(CC(C2O)O)C(=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 6TO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-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 6TO "Create component" 2016-06-21 RCSB 6TO "Initial release" 2016-11-02 RCSB #