data_7EO # _chem_comp.id 7EO _chem_comp.name "2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 Cl2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-15 _chem_comp.pdbx_modified_date 2017-01-13 _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 353.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EO _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 5TM2 _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 7EO O01 O1 O 0 1 N N N 20.754 -7.179 10.863 -6.839 0.184 0.402 O01 7EO 1 7EO C02 C1 C 0 1 Y N N 20.563 -6.339 9.773 -5.501 0.314 0.207 C02 7EO 2 7EO C03 C2 C 0 1 Y N N 19.703 -5.287 9.882 -4.704 -0.818 0.098 C03 7EO 3 7EO C04 C3 C 0 1 Y N N 19.496 -4.453 8.821 -3.345 -0.691 -0.099 C04 7EO 4 7EO CL05 CL1 CL 0 0 N N N 18.401 -3.182 9.124 -2.350 -2.107 -0.235 CL05 7EO 5 7EO C06 C4 C 0 1 Y N N 21.227 -6.555 8.593 -4.936 1.579 0.112 C06 7EO 6 7EO C07 C5 C 0 1 Y N N 21.025 -5.702 7.531 -3.580 1.718 -0.092 C07 7EO 7 7EO C08 C6 C 0 1 Y N N 20.151 -4.638 7.615 -2.770 0.582 -0.191 C08 7EO 8 7EO C09 C7 C 0 1 N N N 20.030 -3.795 6.359 -1.322 0.724 -0.407 C09 7EO 9 7EO C10 C8 C 0 1 N N N 21.206 -3.037 5.690 -0.694 1.376 -1.408 C10 7EO 10 7EO C11 C9 C 0 1 N N N 20.663 -2.267 4.311 0.698 1.376 -1.407 C11 7EO 11 7EO C12 C10 C 0 1 N N N 19.154 -2.574 4.159 1.323 0.724 -0.404 C12 7EO 12 7EO S13 S1 S 0 1 N N N 18.757 -3.513 5.404 -0.001 0.083 0.594 S13 7EO 13 7EO O14 O2 O 0 1 N N N 17.462 -3.997 5.595 0.003 0.947 1.723 O14 7EO 14 7EO C15 C11 C 0 1 Y N N 18.262 -2.096 3.048 2.770 0.582 -0.183 C15 7EO 15 7EO C16 C12 C 0 1 Y N N 16.927 -1.794 3.173 3.343 -0.692 -0.078 C16 7EO 16 7EO CL17 CL2 CL 0 0 N N N 16.011 -1.899 4.599 2.347 -2.107 -0.208 CL17 7EO 17 7EO C18 C13 C 0 1 Y N N 16.226 -1.376 2.103 4.700 -0.819 0.129 C18 7EO 18 7EO C19 C14 C 0 1 Y N N 16.826 -1.223 0.918 5.498 0.313 0.233 C19 7EO 19 7EO O20 O3 O 0 1 N N N 16.055 -0.791 -0.126 6.835 0.183 0.438 O20 7EO 20 7EO C21 C15 C 0 1 Y N N 18.142 -1.518 0.761 4.934 1.579 0.129 C21 7EO 21 7EO C22 C16 C 0 1 Y N N 18.857 -1.959 1.828 3.580 1.718 -0.083 C22 7EO 22 7EO H1 H1 H 0 1 N N N 20.219 -6.882 11.590 -7.099 0.151 1.333 H1 7EO 23 7EO H2 H2 H 0 1 N N N 19.183 -5.112 10.812 -5.149 -1.800 0.169 H2 7EO 24 7EO H3 H3 H 0 1 N N N 21.905 -7.390 8.497 -5.560 2.457 0.197 H3 7EO 25 7EO H4 H4 H 0 1 N N N 21.564 -5.870 6.610 -3.141 2.703 -0.162 H4 7EO 26 7EO H5 H5 H 0 1 N N N 22.221 -3.011 6.059 -1.252 1.880 -2.184 H5 7EO 27 7EO H6 H6 H 0 1 N N N 21.259 -1.662 3.644 1.258 1.879 -2.181 H6 7EO 28 7EO H7 H7 H 0 1 N N N 15.172 -1.163 2.202 5.143 -1.800 0.210 H7 7EO 29 7EO H8 H8 H 0 1 N N N 15.168 -0.637 0.177 7.354 0.132 -0.377 H8 7EO 30 7EO H9 H9 H 0 1 N N N 18.615 -1.403 -0.203 5.559 2.456 0.211 H9 7EO 31 7EO H10 H10 H 0 1 N N N 19.903 -2.203 1.710 3.143 2.702 -0.164 H10 7EO 32 # 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 7EO O20 C19 SING N N 1 7EO C21 C19 DOUB Y N 2 7EO C21 C22 SING Y N 3 7EO C19 C18 SING Y N 4 7EO C22 C15 DOUB Y N 5 7EO C18 C16 DOUB Y N 6 7EO C15 C16 SING Y N 7 7EO C15 C12 SING N N 8 7EO C16 CL17 SING N N 9 7EO C12 C11 DOUB N N 10 7EO C12 S13 SING N N 11 7EO C11 C10 SING N N 12 7EO S13 O14 DOUB N N 13 7EO S13 C09 SING N N 14 7EO C10 C09 DOUB N N 15 7EO C09 C08 SING N N 16 7EO C07 C08 DOUB Y N 17 7EO C07 C06 SING Y N 18 7EO C08 C04 SING Y N 19 7EO C06 C02 DOUB Y N 20 7EO C04 CL05 SING N N 21 7EO C04 C03 DOUB Y N 22 7EO C02 C03 SING Y N 23 7EO C02 O01 SING N N 24 7EO O01 H1 SING N N 25 7EO C03 H2 SING N N 26 7EO C06 H3 SING N N 27 7EO C07 H4 SING N N 28 7EO C10 H5 SING N N 29 7EO C11 H6 SING N N 30 7EO C18 H7 SING N N 31 7EO O20 H8 SING N N 32 7EO C21 H9 SING N N 33 7EO C22 H10 SING N N 34 # 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 7EO SMILES ACDLabs 12.01 "Oc1cc(Cl)c(cc1)C2=CC=C(S2=O)c3c(Cl)cc(O)cc3" 7EO InChI InChI 1.03 "InChI=1S/C16H10Cl2O3S/c17-13-7-9(19)1-3-11(13)15-5-6-16(22(15)21)12-4-2-10(20)8-14(12)18/h1-8,19-20H" 7EO InChIKey InChI 1.03 YOPQDLAJQVMTRC-UHFFFAOYSA-N 7EO SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(Cl)c1)C2=CC=C(c3ccc(O)cc3Cl)[S]2=O" 7EO SMILES CACTVS 3.385 "Oc1ccc(c(Cl)c1)C2=CC=C(c3ccc(O)cc3Cl)[S]2=O" 7EO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Cl)C2=CC=C(S2=O)c3ccc(cc3Cl)O" 7EO SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Cl)C2=CC=C(S2=O)c3ccc(cc3Cl)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 7EO "SYSTEMATIC NAME" ACDLabs 12.01 "2,5-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one" 7EO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-chloranyl-4-[5-(2-chloranyl-4-oxidanyl-phenyl)-1-oxidanylidene-thiophen-2-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7EO "Create component" 2016-10-15 RCSB 7EO "Initial release" 2017-01-18 RCSB #