data_7EN # _chem_comp.id 7EN _chem_comp.name "(1S)-2,3-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 7EN _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 5TM3 _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 7EN O01 O1 O 0 1 N N N 24.883 -1.295 5.064 2.242 4.544 -0.075 O01 7EN 1 7EN C02 C1 C 0 1 Y N N 23.563 -1.734 5.250 1.905 3.233 -0.182 C02 7EN 2 7EN C03 C2 C 0 1 Y N N 22.516 -0.826 5.221 2.373 2.320 0.754 C03 7EN 3 7EN C04 C3 C 0 1 Y N N 21.215 -1.263 5.409 2.034 0.987 0.651 C04 7EN 4 7EN CL05 CL1 CL 0 0 N N N 19.903 -0.116 5.369 2.620 -0.153 1.822 CL05 7EN 5 7EN C06 C4 C 0 1 Y N N 20.963 -2.611 5.618 1.216 0.556 -0.401 C06 7EN 6 7EN C07 C5 C 0 1 N N N 19.556 -3.121 5.838 0.850 -0.863 -0.516 C07 7EN 7 7EN C08 C6 C 0 1 N N N 18.343 -3.069 4.851 -0.396 -1.400 -0.542 C08 7EN 8 7EN C09 C7 C 0 1 Y N N 18.357 -2.477 3.455 -1.613 -0.562 -0.449 C09 7EN 9 7EN C10 C8 C 0 1 Y N N 17.313 -1.687 2.986 -2.296 -0.451 0.764 C10 7EN 10 7EN CL11 CL2 CL 0 0 N N N 15.923 -1.331 3.974 -1.721 -1.296 2.167 CL11 7EN 11 7EN C12 C9 C 0 1 Y N N 17.362 -1.166 1.705 -3.429 0.333 0.845 C12 7EN 12 7EN C13 C10 C 0 1 Y N N 18.450 -1.427 0.891 -3.889 1.010 -0.276 C13 7EN 13 7EN O14 O2 O 0 1 N N N 18.496 -0.894 -0.409 -5.008 1.776 -0.193 O14 7EN 14 7EN C15 C11 C 0 1 Y N N 19.491 -2.211 1.354 -3.212 0.901 -1.484 C15 7EN 15 7EN C16 C12 C 0 1 Y N N 19.443 -2.734 2.635 -2.076 0.125 -1.572 C16 7EN 16 7EN C17 C13 C 0 1 N N N 17.038 -3.789 5.606 -0.468 -2.845 -0.665 C17 7EN 17 7EN C18 C14 C 0 1 N N N 17.473 -4.259 7.030 0.679 -3.504 -0.742 C18 7EN 18 7EN S19 S1 S 0 1 N N S 19.058 -3.861 7.220 1.939 -2.257 -0.662 S19 7EN 19 7EN O20 O3 O 0 1 N N N 19.868 -4.110 8.382 2.391 -2.170 -2.007 O20 7EN 20 7EN C21 C15 C 0 1 Y N N 22.012 -3.516 5.652 0.747 1.481 -1.341 C21 7EN 21 7EN C22 C16 C 0 1 Y N N 23.312 -3.079 5.464 1.089 2.810 -1.224 C22 7EN 22 7EN H1 H1 H 0 1 N N N 25.474 -2.037 5.113 1.626 5.067 0.456 H1 7EN 23 7EN H2 H2 H 0 1 N N N 22.715 0.222 5.052 3.004 2.654 1.565 H2 7EN 24 7EN H3 H3 H 0 1 N N N 16.550 -0.555 1.340 -3.959 0.419 1.783 H3 7EN 25 7EN H4 H4 H 0 1 N N N 17.711 -0.384 -0.570 -5.827 1.299 -0.384 H4 7EN 26 7EN H5 H5 H 0 1 N N N 20.340 -2.415 0.718 -3.573 1.429 -2.354 H5 7EN 27 7EN H6 H6 H 0 1 N N N 20.257 -3.345 2.997 -1.550 0.042 -2.512 H6 7EN 28 7EN H7 H7 H 0 1 N N N 16.054 -3.910 5.179 -1.416 -3.361 -0.693 H7 7EN 29 7EN H8 H8 H 0 1 N N N 16.848 -4.755 7.758 0.818 -4.571 -0.836 H8 7EN 30 7EN H9 H9 H 0 1 N N N 21.815 -4.564 5.825 0.116 1.154 -2.154 H9 7EN 31 7EN H10 H10 H 0 1 N N N 24.129 -3.785 5.484 0.724 3.525 -1.947 H10 7EN 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 7EN O14 C13 SING N N 1 7EN C13 C15 DOUB Y N 2 7EN C13 C12 SING Y N 3 7EN C15 C16 SING Y N 4 7EN C12 C10 DOUB Y N 5 7EN C16 C09 DOUB Y N 6 7EN C10 C09 SING Y N 7 7EN C10 CL11 SING N N 8 7EN C09 C08 SING N N 9 7EN C08 C17 SING N N 10 7EN C08 C07 DOUB N N 11 7EN O01 C02 SING N N 12 7EN C03 C02 DOUB Y N 13 7EN C03 C04 SING Y N 14 7EN C02 C22 SING Y N 15 7EN CL05 C04 SING N N 16 7EN C04 C06 DOUB Y N 17 7EN C22 C21 DOUB Y N 18 7EN C17 C18 DOUB N N 19 7EN C06 C21 SING Y N 20 7EN C06 C07 SING N N 21 7EN C07 S19 SING N N 22 7EN C18 S19 SING N N 23 7EN S19 O20 DOUB N N 24 7EN O01 H1 SING N N 25 7EN C03 H2 SING N N 26 7EN C12 H3 SING N N 27 7EN O14 H4 SING N N 28 7EN C15 H5 SING N N 29 7EN C16 H6 SING N N 30 7EN C17 H7 SING N N 31 7EN C18 H8 SING N N 32 7EN C21 H9 SING N N 33 7EN 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 7EN SMILES ACDLabs 12.01 "Oc1ccc(c(c1)Cl)C=2S(C=CC=2c3c(Cl)cc(cc3)O)=O" 7EN InChI InChI 1.03 "InChI=1S/C16H10Cl2O3S/c17-14-7-9(19)1-3-11(14)12-5-6-22(21)16(12)13-4-2-10(20)8-15(13)18/h1-8,19-20H" 7EN InChIKey InChI 1.03 UXPFSXONZPFVSC-UHFFFAOYSA-N 7EN SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S@@](=O)C=C2" 7EN SMILES CACTVS 3.385 "Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S](=O)C=C2" 7EN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Cl)C2=C(S(=O)C=C2)c3ccc(cc3Cl)O" 7EN SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)Cl)C2=C(S(=O)C=C2)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 7EN "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-one" 7EN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-chloranyl-4-[2-(2-chloranyl-4-oxidanyl-phenyl)-1-oxidanylidene-thiophen-3-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 7EN "Create component" 2016-10-15 RCSB 7EN "Initial release" 2017-01-18 RCSB #