data_1EJ # _chem_comp.id 1EJ _chem_comp.name "3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H9 Cl F N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-03 _chem_comp.pdbx_modified_date 2013-08-09 _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 405.854 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1EJ _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 4IJH _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 1EJ C01 C01 C 0 1 Y N N 21.526 -17.968 27.385 -4.746 2.660 0.155 C01 1EJ 1 1EJ C02 C02 C 0 1 Y N N 22.671 -18.749 27.299 -3.620 3.428 0.405 C02 1EJ 2 1EJ C03 C03 C 0 1 Y N N 23.699 -18.605 28.203 -2.381 2.824 0.549 C03 1EJ 3 1EJ C04 C04 C 0 1 Y N N 23.616 -17.639 29.194 -2.262 1.455 0.443 C04 1EJ 4 1EJ C05 C05 C 0 1 Y N N 22.486 -16.839 29.276 -3.392 0.676 0.191 C05 1EJ 5 1EJ C06 C06 C 0 1 Y N N 21.434 -17.022 28.387 -4.638 1.289 0.047 C06 1EJ 6 1EJ C07 C07 C 0 1 Y N N 22.298 -15.832 30.347 -3.271 -0.793 0.076 C07 1EJ 7 1EJ N08 N08 N 0 1 Y N N 21.909 -14.530 30.198 -2.112 -1.505 -0.140 N08 1EJ 8 1EJ C09 C09 C 0 1 Y N N 21.816 -14.003 31.454 -2.488 -2.820 -0.171 C09 1EJ 9 1EJ N10 N10 N 0 1 Y N N 22.104 -14.929 32.332 -3.788 -2.857 0.016 N10 1EJ 10 1EJ N11 N11 N 0 1 Y N N 22.394 -16.049 31.664 -4.247 -1.666 0.168 N11 1EJ 11 1EJ C12 C12 C 0 1 Y N N 21.758 -13.864 28.955 -0.819 -0.990 -0.296 C12 1EJ 12 1EJ C13 C13 C 0 1 Y N N 20.616 -13.167 28.630 0.138 -1.222 0.673 C13 1EJ 13 1EJ C14 C14 C 0 1 Y N N 20.525 -12.543 27.407 1.429 -0.710 0.520 C14 1EJ 14 1EJ C15 C15 C 0 1 Y N N 21.593 -12.601 26.521 1.754 0.040 -0.618 C15 1EJ 15 1EJ C16 C16 C 0 1 Y N N 22.766 -13.294 26.849 0.753 0.261 -1.595 C16 1EJ 16 1EJ C17 C17 C 0 1 Y N N 22.843 -13.925 28.082 -0.496 -0.249 -1.433 C17 1EJ 17 1EJ S18 S18 S 0 1 N N N 21.376 -12.354 31.795 -1.428 -4.206 -0.417 S18 1EJ 18 1EJ S19 S19 S 0 1 Y N N 19.271 -11.635 26.717 2.839 -0.835 1.566 S19 1EJ 19 1EJ C20 C20 C 0 1 Y N N 20.058 -11.306 25.256 3.811 0.113 0.455 C20 1EJ 20 1EJ C21 C21 C 0 1 Y N N 21.324 -11.902 25.296 3.087 0.481 -0.611 C21 1EJ 21 1EJ C22 C22 C 0 1 N N N 19.407 -10.517 24.198 5.218 0.462 0.667 C22 1EJ 22 1EJ O23 O23 O 0 1 N N N 18.254 -10.106 24.468 5.857 0.040 1.778 O23 1EJ 23 1EJ O24 O24 O 0 1 N N N 19.973 -10.328 23.081 5.810 1.132 -0.157 O24 1EJ 24 1EJ CL2 CL2 CL 0 0 N N N 22.501 -11.816 24.031 3.756 1.431 -1.901 CL2 1EJ 25 1EJ F26 F26 F 0 1 N N N 22.779 -19.684 26.364 -3.731 4.771 0.510 F26 1EJ 26 1EJ H011 H011 H 0 0 N N N 20.719 -18.098 26.679 -5.710 3.135 0.048 H011 1EJ 27 1EJ H031 H031 H 0 0 N N N 24.568 -19.243 28.140 -1.506 3.428 0.744 H031 1EJ 28 1EJ H041 H041 H 0 0 N N N 24.426 -17.510 29.897 -1.296 0.985 0.555 H041 1EJ 29 1EJ H061 H061 H 0 0 N N N 20.541 -16.422 28.480 -5.517 0.691 -0.145 H061 1EJ 30 1EJ H131 H131 H 0 0 N N N 19.796 -13.110 29.331 -0.113 -1.799 1.550 H131 1EJ 31 1EJ H161 H161 H 0 0 N N N 23.593 -13.336 26.156 0.985 0.836 -2.479 H161 1EJ 32 1EJ H171 H171 H 0 0 N N N 23.738 -14.460 28.364 -1.248 -0.071 -2.188 H171 1EJ 33 1EJ H181 H181 H 0 0 N N N 21.418 -12.326 33.094 -1.080 -4.488 0.919 H181 1EJ 34 1EJ H1 H1 H 0 1 N N N 17.897 -9.647 23.717 6.785 0.295 1.874 H1 1EJ 35 # 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 1EJ O24 C22 DOUB N N 1 1EJ CL2 C21 SING N N 2 1EJ C22 O23 SING N N 3 1EJ C22 C20 SING N N 4 1EJ C20 C21 DOUB Y N 5 1EJ C20 S19 SING Y N 6 1EJ C21 C15 SING Y N 7 1EJ F26 C02 SING N N 8 1EJ C15 C16 DOUB Y N 9 1EJ C15 C14 SING Y N 10 1EJ S19 C14 SING Y N 11 1EJ C16 C17 SING Y N 12 1EJ C02 C01 DOUB Y N 13 1EJ C02 C03 SING Y N 14 1EJ C01 C06 SING Y N 15 1EJ C14 C13 DOUB Y N 16 1EJ C17 C12 DOUB Y N 17 1EJ C03 C04 DOUB Y N 18 1EJ C06 C05 DOUB Y N 19 1EJ C13 C12 SING Y N 20 1EJ C12 N08 SING N N 21 1EJ C04 C05 SING Y N 22 1EJ C05 C07 SING N N 23 1EJ N08 C07 SING Y N 24 1EJ N08 C09 SING Y N 25 1EJ C07 N11 DOUB Y N 26 1EJ C09 S18 SING N N 27 1EJ C09 N10 DOUB Y N 28 1EJ N11 N10 SING Y N 29 1EJ C01 H011 SING N N 30 1EJ C03 H031 SING N N 31 1EJ C04 H041 SING N N 32 1EJ C06 H061 SING N N 33 1EJ C13 H131 SING N N 34 1EJ C16 H161 SING N N 35 1EJ C17 H171 SING N N 36 1EJ S18 H181 SING N N 37 1EJ O23 H1 SING N N 38 # 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 1EJ SMILES ACDLabs 12.01 "Fc1ccc(cc1)c4nnc(S)n4c3ccc2c(sc(c2Cl)C(=O)O)c3" 1EJ InChI InChI 1.03 "InChI=1S/C17H9ClFN3O2S2/c18-13-11-6-5-10(7-12(11)26-14(13)16(23)24)22-15(20-21-17(22)25)8-1-3-9(19)4-2-8/h1-7H,(H,21,25)(H,23,24)" 1EJ InChIKey InChI 1.03 PNSKQUARDFXFAX-UHFFFAOYSA-N 1EJ SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4ccc(F)cc4" 1EJ SMILES CACTVS 3.370 "OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4ccc(F)cc4" 1EJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2nnc(n2c3ccc4c(c3)sc(c4Cl)C(=O)O)S)F" 1EJ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2nnc(n2c3ccc4c(c3)sc(c4Cl)C(=O)O)S)F" # 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 1EJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid" 1EJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-chloranyl-6-[3-(4-fluorophenyl)-5-sulfanyl-1,2,4-triazol-4-yl]-1-benzothiophene-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 1EJ "Create component" 2013-01-03 RCSB 1EJ "Initial release" 2013-08-14 RCSB #