data_2JY # _chem_comp.id 2JY _chem_comp.name "5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-13 _chem_comp.pdbx_modified_date 2014-11-14 _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 287.096 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2JY _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 4NEM _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 2JY C01 C01 C 0 1 Y N N -16.468 11.608 17.835 3.183 2.370 -0.525 C01 2JY 1 2JY C02 C02 C 0 1 Y N N -16.477 11.073 16.554 4.165 1.398 -0.476 C02 2JY 2 2JY C03 C03 C 0 1 Y N N -15.590 10.060 16.212 3.828 0.086 -0.193 C03 2JY 3 2JY C04 C04 C 0 1 Y N N -14.689 9.576 17.149 2.508 -0.255 0.041 C04 2JY 4 2JY C05 C05 C 0 1 Y N N -14.681 10.108 18.432 1.522 0.721 -0.009 C05 2JY 5 2JY C06 C06 C 0 1 Y N N -15.565 11.125 18.775 1.863 2.035 -0.292 C06 2JY 6 2JY CL1 CL1 CL 0 0 N N N -15.607 9.399 14.614 5.063 -1.133 -0.133 CL1 2JY 7 2JY CL2 CL2 CL 0 0 N N N -13.585 8.312 16.719 2.085 -1.901 0.395 CL2 2JY 8 2JY O09 O09 O 0 1 N N N -13.772 9.613 19.336 0.224 0.389 0.221 O09 2JY 9 2JY C10 C10 C 0 1 N N N -13.858 9.782 20.700 -0.737 1.445 0.154 C10 2JY 10 2JY C11 C11 C 0 1 Y N N -12.654 9.212 21.365 -2.111 0.892 0.433 C11 2JY 11 2JY O12 O12 O 0 1 Y N N -11.630 8.775 20.681 -2.958 0.407 -0.484 O12 2JY 12 2JY C13 C13 C 0 1 Y N N -10.687 8.316 21.456 -4.091 0.000 0.124 C13 2JY 13 2JY C14 C14 C 0 1 Y N N -11.091 8.441 22.792 -3.959 0.233 1.464 C14 2JY 14 2JY C15 C15 C 0 1 Y N N -12.399 9.037 22.730 -2.689 0.799 1.652 C15 2JY 15 2JY C16 C16 C 0 1 N N N -9.402 7.756 20.949 -5.259 -0.588 -0.536 C16 2JY 16 2JY O17 O17 O 0 1 N N N -9.180 6.520 21.023 -5.260 -0.764 -1.873 O17 2JY 17 2JY O18 O18 O 0 1 N N N -8.546 8.521 20.430 -6.228 -0.917 0.122 O18 2JY 18 2JY H1 H1 H 0 1 N N N -17.159 12.395 18.100 3.449 3.394 -0.742 H1 2JY 19 2JY H2 H2 H 0 1 N N N -17.176 11.446 15.820 5.196 1.662 -0.659 H2 2JY 20 2JY H3 H3 H 0 1 N N N -15.550 11.540 19.772 1.098 2.796 -0.327 H3 2JY 21 2JY H4 H4 H 0 1 N N N -13.926 10.856 20.930 -0.493 2.205 0.895 H4 2JY 22 2JY H5 H5 H 0 1 N N N -14.757 9.269 21.074 -0.720 1.889 -0.841 H5 2JY 23 2JY H6 H6 H 0 1 N N N -10.541 8.153 23.675 -4.690 0.021 2.231 H6 2JY 24 2JY H7 H7 H 0 1 N N N -13.044 9.294 23.557 -2.255 1.104 2.592 H7 2JY 25 2JY H8 H8 H 0 1 N N N -8.330 6.327 20.646 -6.053 -1.156 -2.264 H8 2JY 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 2JY CL1 C03 SING N N 1 2JY C03 C02 DOUB Y N 2 2JY C03 C04 SING Y N 3 2JY C02 C01 SING Y N 4 2JY CL2 C04 SING N N 5 2JY C04 C05 DOUB Y N 6 2JY C01 C06 DOUB Y N 7 2JY C05 C06 SING Y N 8 2JY C05 O09 SING N N 9 2JY O09 C10 SING N N 10 2JY O18 C16 DOUB N N 11 2JY O12 C11 SING Y N 12 2JY O12 C13 SING Y N 13 2JY C10 C11 SING N N 14 2JY C16 O17 SING N N 15 2JY C16 C13 SING N N 16 2JY C11 C15 DOUB Y N 17 2JY C13 C14 DOUB Y N 18 2JY C15 C14 SING Y N 19 2JY C01 H1 SING N N 20 2JY C02 H2 SING N N 21 2JY C06 H3 SING N N 22 2JY C10 H4 SING N N 23 2JY C10 H5 SING N N 24 2JY C14 H6 SING N N 25 2JY C15 H7 SING N N 26 2JY O17 H8 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 2JY SMILES ACDLabs 12.01 "O=C(O)c1oc(cc1)COc2c(Cl)c(Cl)ccc2" 2JY InChI InChI 1.03 "InChI=1S/C12H8Cl2O4/c13-8-2-1-3-9(11(8)14)17-6-7-4-5-10(18-7)12(15)16/h1-5H,6H2,(H,15,16)" 2JY InChIKey InChI 1.03 DGUXQMFHNWGUES-UHFFFAOYSA-N 2JY SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1oc(COc2cccc(Cl)c2Cl)cc1" 2JY SMILES CACTVS 3.385 "OC(=O)c1oc(COc2cccc(Cl)c2Cl)cc1" 2JY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)Cl)OCc2ccc(o2)C(=O)O" 2JY SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)Cl)OCc2ccc(o2)C(=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 2JY "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid" 2JY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[[2,3-bis(chloranyl)phenoxy]methyl]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 2JY "Create component" 2013-11-13 RCSB 2JY "Initial release" 2014-11-19 RCSB #