data_JQE # _chem_comp.id JQE _chem_comp.name "2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 Cl2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-20 _chem_comp.pdbx_modified_date 2020-04-03 _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 261.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQE _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 6R38 _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 JQE C1 C1 C 0 1 Y N N 5.716 19.662 -14.214 -1.772 -0.934 -0.219 C1 JQE 1 JQE C2 C2 C 0 1 Y N N 5.133 18.662 -13.532 -0.927 0.056 -0.435 C2 JQE 2 JQE C12 C3 C 0 1 Y N N 1.342 17.989 -13.759 2.862 0.037 -0.081 C12 JQE 3 JQE C14 C4 C 0 1 Y N N 1.017 19.042 -14.639 3.014 -1.283 0.324 C14 JQE 4 JQE S3 S1 S 0 1 Y N N 4.690 20.670 -15.212 -0.937 -2.387 0.295 S3 JQE 5 JQE C4 C5 C 0 1 Y N N 3.654 18.612 -13.841 0.471 -0.273 -0.209 C4 JQE 6 JQE C5 C6 C 0 1 Y N N 3.336 19.671 -14.697 0.633 -1.599 0.202 C5 JQE 7 JQE C6 C7 C 0 1 N N N 5.881 17.606 -12.751 -1.377 1.423 -0.882 C6 JQE 8 JQE C7 C8 C 0 1 N N N 5.479 17.448 -11.313 -1.651 2.282 0.326 C7 JQE 9 JQE C8 C9 C 0 1 Y N N 2.665 17.752 -13.353 1.615 0.543 -0.346 C8 JQE 10 JQE CL9 CL1 CL 0 0 N N N 7.437 19.966 -14.117 -3.493 -0.812 -0.412 CL9 JQE 11 JQE C10 C10 C 0 1 Y N N 2.018 19.903 -15.116 1.913 -2.094 0.468 C10 JQE 12 JQE O11 O1 O 0 1 N N N 6.002 16.567 -10.636 -2.066 3.549 0.168 O11 JQE 13 JQE O13 O2 O 0 1 N N N 4.561 18.304 -10.847 -1.497 1.830 1.436 O13 JQE 14 JQE CL5 CL2 CL 0 0 N N N 0.081 16.969 -13.124 4.260 1.053 -0.252 CL5 JQE 15 JQE H1 H1 H 0 1 N N N -0.008 19.187 -14.948 4.000 -1.673 0.530 H1 JQE 16 JQE H2 H2 H 0 1 N N N 5.723 16.640 -13.253 -0.594 1.884 -1.485 H2 JQE 17 JQE H3 H3 H 0 1 N N N 6.950 17.862 -12.776 -2.286 1.331 -1.476 H3 JQE 18 JQE H4 H4 H 0 1 N N N 2.910 16.936 -12.689 1.507 1.570 -0.660 H4 JQE 19 JQE H5 H5 H 0 1 N N N 1.781 20.718 -15.784 2.038 -3.118 0.787 H5 JQE 20 JQE H6 H6 H 0 1 N N N 5.654 16.597 -9.753 -2.229 4.060 0.973 H6 JQE 21 # # 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 JQE S3 C5 SING Y N 1 JQE S3 C1 SING Y N 2 JQE C10 C5 DOUB Y N 3 JQE C10 C14 SING Y N 4 JQE C5 C4 SING Y N 5 JQE C14 C12 DOUB Y N 6 JQE C1 CL9 SING N N 7 JQE C1 C2 DOUB Y N 8 JQE C4 C2 SING Y N 9 JQE C4 C8 DOUB Y N 10 JQE C12 C8 SING Y N 11 JQE C12 CL5 SING N N 12 JQE C2 C6 SING N N 13 JQE C6 C7 SING N N 14 JQE C7 O13 DOUB N N 15 JQE C7 O11 SING N N 16 JQE C14 H1 SING N N 17 JQE C6 H2 SING N N 18 JQE C6 H3 SING N N 19 JQE C8 H4 SING N N 20 JQE C10 H5 SING N N 21 JQE O11 H6 SING N N 22 # # 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 JQE InChI InChI 1.03 "InChI=1S/C10H6Cl2O2S/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H,13,14)" JQE InChIKey InChI 1.03 BCQFHYKPVHGTMB-UHFFFAOYSA-N JQE SMILES_CANONICAL CACTVS 3.385 "OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12" JQE SMILES CACTVS 3.385 "OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12" JQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O" JQE SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id JQE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic 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 JQE "Create component" 2019-03-20 RCSB JQE "Initial release" 2020-04-08 RCSB ##