data_LDT # _chem_comp.id LDT _chem_comp.name IDD594 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 Br F2 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHENOXY]-ACETIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-11-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 416.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LDT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1US0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 LDT C2 C2 C 0 1 Y N N 15.640 -9.411 18.120 -1.778 0.128 4.475 C2 LDT 1 LDT C3 C3 C 0 1 Y N N 15.972 -10.323 15.523 -2.066 0.164 1.709 C3 LDT 2 LDT C4 C4 C 0 1 Y N N 16.525 -8.763 17.266 -0.650 0.088 3.672 C4 LDT 3 LDT C5 C5 C 0 1 Y N N 14.952 -10.500 17.637 -3.036 0.185 3.901 C5 LDT 4 LDT C6 C6 C 0 1 Y N N 15.090 -10.989 16.346 -3.177 0.203 2.520 C6 LDT 5 LDT C7 C7 C 0 1 Y N N 16.686 -9.210 15.939 -0.789 0.111 2.276 C7 LDT 6 LDT BR8 BR8 BR 0 0 N N N 14.879 -3.746 9.686 -0.285 0.144 -6.699 BR8 LDT 7 LDT F9 F9 F 0 1 N N N 14.112 -11.135 18.484 -4.133 0.224 4.689 F9 LDT 8 LDT C11 C11 C 0 1 N N N 17.561 -8.503 14.974 0.403 0.070 1.413 C11 LDT 9 LDT C13 C13 C 0 1 N N N 18.249 -6.321 14.151 1.451 0.041 -0.785 C13 LDT 10 LDT F14 F14 F 0 1 N N N 19.199 -4.357 12.463 -0.188 -1.944 -1.926 F14 LDT 11 LDT O15 O15 O 0 1 N N N 17.338 -7.755 17.675 0.583 0.033 4.233 O15 LDT 12 LDT S16 S16 S 0 1 N N N 18.513 -9.364 13.888 1.964 0.005 2.112 S16 LDT 13 LDT N17 N17 N 0 1 N N N 17.489 -7.187 15.019 0.265 0.083 0.072 N17 LDT 14 LDT C20 C20 C 0 1 N N N 16.820 -6.874 18.668 0.393 0.029 5.649 C20 LDT 15 LDT C24 C24 C 0 1 Y N N 17.420 -5.773 13.023 1.026 0.066 -2.231 C24 LDT 16 LDT C25 C25 C 0 1 Y N N 15.948 -4.598 10.974 0.246 0.111 -4.885 C25 LDT 17 LDT C26 C26 C 0 1 Y N N 16.120 -6.179 12.758 1.445 1.091 -3.057 C26 LDT 18 LDT C27 C27 C 0 1 Y N N 17.932 -4.782 12.210 0.220 -0.941 -2.733 C27 LDT 19 LDT C28 C28 C 0 1 Y N N 17.236 -4.176 11.190 -0.173 -0.915 -4.060 C28 LDT 20 LDT C29 C29 C 0 1 Y N N 15.366 -5.601 11.740 1.055 1.115 -4.383 C29 LDT 21 LDT C32 C32 C 0 1 N N N 15.672 -6.014 18.132 1.734 -0.031 6.335 C32 LDT 22 LDT O33 O33 O 0 1 N N N 14.955 -5.494 19.032 1.801 -0.045 7.676 O33 LDT 23 LDT O34 O34 O 0 1 N N N 15.553 -5.882 16.906 2.748 -0.067 5.679 O34 LDT 24 LDT H2 H2 H 0 1 N N N 15.493 -9.062 19.156 -1.675 0.115 5.550 H2 LDT 25 LDT H3 H3 H 0 1 N N N 16.115 -10.690 14.493 -2.180 0.178 0.635 H3 LDT 26 LDT H6 H6 H 0 1 N N N 14.522 -11.867 15.996 -4.163 0.248 2.081 H6 LDT 27 LDT H131 1H13 H 0 0 N N N 19.161 -6.835 13.767 2.081 0.906 -0.577 H131 LDT 28 LDT H132 2H13 H 0 0 N N N 18.737 -5.501 14.727 2.011 -0.872 -0.587 H132 LDT 29 LDT H17 H17 H 0 1 N N N 16.864 -6.760 15.703 -0.619 0.119 -0.323 H17 LDT 30 LDT H201 1H20 H 0 0 N N N 17.626 -6.242 19.108 -0.199 -0.839 5.934 H201 LDT 31 LDT H202 2H20 H 0 0 N N N 16.514 -7.432 19.583 -0.126 0.939 5.948 H202 LDT 32 LDT H26 H26 H 0 1 N N N 15.672 -6.980 13.370 2.077 1.875 -2.667 H26 LDT 33 LDT H28 H28 H 0 1 N N N 17.693 -3.385 10.572 -0.805 -1.699 -4.452 H28 LDT 34 LDT H29 H29 H 0 1 N N N 14.332 -5.931 11.546 1.383 1.917 -5.028 H29 LDT 35 LDT H33 H33 H 0 1 N N N 14.242 -4.960 18.699 2.661 -0.084 8.116 H33 LDT 36 # # 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 LDT C2 C4 DOUB Y N 1 LDT C2 C5 SING Y N 2 LDT C2 H2 SING N N 3 LDT C3 C6 SING Y N 4 LDT C3 C7 DOUB Y N 5 LDT C3 H3 SING N N 6 LDT C4 C7 SING Y N 7 LDT C4 O15 SING N N 8 LDT C5 C6 DOUB Y N 9 LDT C5 F9 SING N N 10 LDT C6 H6 SING N N 11 LDT C7 C11 SING N N 12 LDT BR8 C25 SING N N 13 LDT C11 S16 DOUB N N 14 LDT C11 N17 SING N N 15 LDT C13 N17 SING N N 16 LDT C13 C24 SING N N 17 LDT C13 H131 SING N N 18 LDT C13 H132 SING N N 19 LDT F14 C27 SING N N 20 LDT O15 C20 SING N N 21 LDT N17 H17 SING N N 22 LDT C20 C32 SING N N 23 LDT C20 H201 SING N N 24 LDT C20 H202 SING N N 25 LDT C24 C26 DOUB Y N 26 LDT C24 C27 SING Y N 27 LDT C25 C28 SING Y N 28 LDT C25 C29 DOUB Y N 29 LDT C26 C29 SING Y N 30 LDT C26 H26 SING N N 31 LDT C27 C28 DOUB Y N 32 LDT C28 H28 SING N N 33 LDT C29 H29 SING N N 34 LDT C32 O33 SING N N 35 LDT C32 O34 DOUB N N 36 LDT O33 H33 SING N N 37 # # 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 LDT SMILES ACDLabs 10.04 "Brc1cc(F)c(cc1)CNC(=S)c2ccc(F)cc2OCC(=O)O" LDT SMILES_CANONICAL CACTVS 3.341 "OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F" LDT SMILES CACTVS 3.341 "OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F" LDT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br" LDT SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br" LDT InChI InChI 1.03 "InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)" LDT InChIKey InChI 1.03 JCZUIWYXULSXSW-UHFFFAOYSA-N # # 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 LDT "SYSTEMATIC NAME" ACDLabs 10.04 "{2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid" LDT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[(4-bromo-2-fluoro-phenyl)methylcarbamothioyl]-5-fluoro-phenoxy]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 LDT "Create component" 2003-11-16 EBI LDT "Modify descriptor" 2011-06-04 RCSB LDT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LDT _pdbx_chem_comp_synonyms.name "[2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHENOXY]-ACETIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##