data_SYA # _chem_comp.id SYA _chem_comp.name "2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H5 F3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-13 _chem_comp.pdbx_modified_date 2020-05-29 _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 206.119 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SYA _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 5R0A _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 SYA C4 C1 C 0 1 Y N N -2.638 14.031 -34.349 -0.637 -1.516 0.081 C4 SYA 1 SYA C5 C2 C 0 1 Y N N -1.819 12.997 -34.671 0.730 -1.693 0.019 C5 SYA 2 SYA C6 C3 C 0 1 Y N N -0.683 13.197 -35.380 1.570 -0.598 -0.129 C6 SYA 3 SYA C7 C4 C 0 1 N N N -3.257 16.343 -34.257 -2.640 -0.038 0.049 C7 SYA 4 SYA F2 F1 F 0 1 N N N -0.946 16.675 -36.058 -0.849 2.117 -0.250 F2 SYA 5 SYA C2 C5 C 0 1 Y N N -1.191 15.482 -35.514 -0.332 0.872 -0.160 C2 SYA 6 SYA C3 C6 C 0 1 Y N N -2.308 15.303 -34.737 -1.180 -0.231 -0.011 C3 SYA 7 SYA O2 O1 O 0 1 N N N -2.857 17.447 -33.992 -3.455 -1.102 0.193 O2 SYA 8 SYA O1 O2 O 0 1 N N N -4.347 16.006 -34.097 -3.109 1.080 -0.030 O1 SYA 9 SYA F1 F2 F 0 1 N N N -2.134 11.748 -34.321 1.252 -2.936 0.103 F1 SYA 10 SYA F F3 F 0 1 N N N 0.110 12.148 -35.640 2.907 -0.779 -0.188 F SYA 11 SYA C1 C7 C 0 1 Y N N -0.369 14.437 -35.831 1.040 0.683 -0.216 C1 SYA 12 SYA O O3 O 0 1 N N N 0.696 14.692 -36.615 1.868 1.753 -0.360 O SYA 13 SYA C C8 C 0 1 N N N 1.899 14.033 -36.219 2.331 2.381 0.837 C SYA 14 SYA H1 H1 H 0 1 N N N -3.545 13.852 -33.790 -1.288 -2.370 0.195 H1 SYA 15 SYA H2 H2 H 0 1 N N N -3.571 17.967 -33.642 -4.405 -0.926 0.228 H2 SYA 16 SYA H3 H3 H 0 1 N N N 2.709 14.299 -36.914 1.478 2.746 1.409 H3 SYA 17 SYA H4 H4 H 0 1 N N N 2.171 14.347 -35.201 2.887 1.659 1.435 H4 SYA 18 SYA H5 H5 H 0 1 N N N 1.744 12.944 -36.237 2.981 3.217 0.580 H5 SYA 19 # # 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 SYA O C SING N N 1 SYA O C1 SING N N 2 SYA F2 C2 SING N N 3 SYA C1 C2 DOUB Y N 4 SYA C1 C6 SING Y N 5 SYA F C6 SING N N 6 SYA C2 C3 SING Y N 7 SYA C6 C5 DOUB Y N 8 SYA C3 C4 DOUB Y N 9 SYA C3 C7 SING N N 10 SYA C5 C4 SING Y N 11 SYA C5 F1 SING N N 12 SYA C7 O1 DOUB N N 13 SYA C7 O2 SING N N 14 SYA C4 H1 SING N N 15 SYA O2 H2 SING N N 16 SYA C H3 SING N N 17 SYA C H4 SING N N 18 SYA C H5 SING N N 19 # # 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 SYA InChI InChI 1.03 "InChI=1S/C8H5F3O3/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11/h2H,1H3,(H,12,13)" SYA InChIKey InChI 1.03 YVJHZWWMKFQKDC-UHFFFAOYSA-N SYA SMILES_CANONICAL CACTVS 3.385 "COc1c(F)c(F)cc(C(O)=O)c1F" SYA SMILES CACTVS 3.385 "COc1c(F)c(F)cc(C(O)=O)c1F" SYA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1c(c(cc(c1F)F)C(=O)O)F" SYA SMILES "OpenEye OEToolkits" 2.0.6 "COc1c(c(cc(c1F)F)C(=O)O)F" # _pdbx_chem_comp_identifier.comp_id SYA _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 "2,4,5-tris(fluoranyl)-3-methoxy-benzoic 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 SYA "Create component" 2020-03-13 RCSB SYA "Initial release" 2020-06-03 RCSB ##