data_E0T # _chem_comp.id E0T _chem_comp.name "5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H6 Cl2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-08 _chem_comp.pdbx_modified_date 2019-08-16 _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 257.070 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0T _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 6FOY _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 E0T C10 C1 C 0 1 Y N N -48.080 -22.225 -180.299 2.627 -2.341 0.635 C10 E0T 1 E0T C02 C2 C 0 1 N N N -47.662 -16.000 -178.681 -4.020 0.552 0.310 C02 E0T 2 E0T C04 C3 C 0 1 Y N N -48.187 -17.271 -178.030 -2.842 -0.237 -0.053 C04 E0T 3 E0T C05 C4 C 0 1 Y N N -48.958 -17.470 -176.886 -2.828 -1.332 -0.891 C05 E0T 4 E0T C06 C5 C 0 1 Y N N -49.135 -18.881 -176.808 -1.503 -1.773 -0.956 C06 E0T 5 E0T C07 C6 C 0 1 Y N N -48.446 -19.416 -177.870 -0.763 -0.941 -0.165 C07 E0T 6 E0T C08 C7 C 0 1 Y N N -48.358 -20.776 -178.367 0.693 -1.037 0.061 C08 E0T 7 E0T C09 C8 C 0 1 Y N N -48.119 -20.956 -179.744 1.267 -2.257 0.425 C09 E0T 8 E0T C11 C9 C 0 1 Y N N -48.320 -23.333 -179.501 3.425 -1.219 0.486 C11 E0T 9 E0T C12 C10 C 0 1 Y N N -48.585 -23.123 -178.169 2.864 -0.006 0.126 C12 E0T 10 E0T C14 C11 C 0 1 Y N N -48.627 -21.893 -177.601 1.502 0.092 -0.088 C14 E0T 11 E0T O01 O1 O 0 1 N N N -48.117 -14.909 -178.250 -3.895 1.605 1.145 O01 E0T 12 E0T O03 O2 O 0 1 N N N -46.847 -16.155 -179.640 -5.111 0.258 -0.140 O03 E0T 13 E0T O16 O3 O 0 1 Y N N -47.912 -18.454 -178.621 -1.579 -0.016 0.369 O16 E0T 14 E0T CL1 CL1 CL 0 0 N N N -48.853 -24.475 -177.181 3.873 1.395 -0.057 CL1 E0T 15 E0T CL2 CL2 CL 0 0 N N N -48.961 -21.818 -175.915 0.799 1.614 -0.540 CL2 E0T 16 E0T H1 H1 H 0 1 N N N -47.863 -22.351 -181.350 3.071 -3.283 0.920 H1 E0T 17 E0T H2 H2 H 0 1 N N N -49.337 -16.720 -176.208 -3.677 -1.766 -1.398 H2 E0T 18 E0T H3 H3 H 0 1 N N N -49.698 -19.423 -176.063 -1.134 -2.613 -1.525 H3 E0T 19 E0T H4 H4 H 0 1 N N N -47.964 -20.093 -180.375 0.647 -3.134 0.541 H4 E0T 20 E0T H5 H5 H 0 1 N N N -48.299 -24.331 -179.914 4.490 -1.291 0.652 H5 E0T 21 E0T H6 H6 H 0 1 N N N -47.755 -14.192 -178.757 -4.727 2.063 1.326 H6 E0T 22 # # 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 E0T C10 C09 DOUB Y N 1 E0T C10 C11 SING Y N 2 E0T C09 C08 SING Y N 3 E0T O03 C02 DOUB N N 4 E0T C11 C12 DOUB Y N 5 E0T C02 O01 SING N N 6 E0T C02 C04 SING N N 7 E0T O16 C04 SING Y N 8 E0T O16 C07 SING Y N 9 E0T C08 C07 SING N N 10 E0T C08 C14 DOUB Y N 11 E0T C12 C14 SING Y N 12 E0T C12 CL1 SING N N 13 E0T C04 C05 DOUB Y N 14 E0T C07 C06 DOUB Y N 15 E0T C14 CL2 SING N N 16 E0T C05 C06 SING Y N 17 E0T C10 H1 SING N N 18 E0T C05 H2 SING N N 19 E0T C06 H3 SING N N 20 E0T C09 H4 SING N N 21 E0T C11 H5 SING N N 22 E0T O01 H6 SING N N 23 # # 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 E0T InChI InChI 1.03 "InChI=1S/C11H6Cl2O3/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H,(H,14,15)" E0T InChIKey InChI 1.03 BSMKDXIJGSTBNT-UHFFFAOYSA-N E0T SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl" E0T SMILES CACTVS 3.385 "OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl" E0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)Cl)c2ccc(o2)C(=O)O" E0T SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)Cl)c2ccc(o2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id E0T _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 "5-[2,3-bis(chloranyl)phenyl]furan-2-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 E0T "Create component" 2018-02-08 EBI E0T "Initial release" 2019-08-21 RCSB ##