data_1WX # _chem_comp.id 1WX _chem_comp.name "{2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H9 Br Cl F4 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-17 _chem_comp.pdbx_modified_date 2014-04-25 _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 470.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WX _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 4LB4 _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 1WX C1 C1 C 0 1 Y N N 6.045 -5.401 10.767 1.899 -1.004 0.001 C1 1WX 1 1WX C2 C2 C 0 1 Y N N 7.326 -5.901 10.989 2.548 -0.763 1.200 C2 1WX 2 1WX C3 C3 C 0 1 Y N N 5.636 -4.342 11.554 2.552 -0.775 -1.197 C3 1WX 3 1WX C4 C4 C 0 1 Y N N 8.145 -5.359 11.959 3.852 -0.292 1.200 C4 1WX 4 1WX C5 C5 C 0 1 Y N N 6.454 -3.796 12.522 3.856 -0.304 -1.198 C5 1WX 5 1WX C6 C6 C 0 1 Y N N 7.728 -4.298 12.746 4.505 -0.063 0.001 C6 1WX 6 1WX C7 C7 C 0 1 N N N 5.055 -5.910 9.701 0.484 -1.521 0.001 C7 1WX 7 1WX C9 C9 C 0 1 N N N 5.713 -8.065 8.822 -1.778 -0.615 -0.004 C9 1WX 8 1WX C10 C10 C 0 1 Y N N 6.547 -8.844 7.853 -2.717 0.522 -0.008 C10 1WX 9 1WX C11 C11 C 0 1 Y N N 6.834 -8.419 6.560 -4.100 0.293 -0.003 C11 1WX 10 1WX C12 C12 C 0 1 Y N N 7.141 -10.005 8.340 -2.233 1.832 -0.011 C12 1WX 11 1WX C13 C13 C 0 1 Y N N 7.703 -9.156 5.761 -4.975 1.369 -0.001 C13 1WX 12 1WX C14 C14 C 0 1 Y N N 7.998 -10.758 7.557 -3.115 2.890 -0.015 C14 1WX 13 1WX C15 C15 C 0 1 Y N N 8.260 -10.312 6.278 -4.483 2.661 -0.004 C15 1WX 14 1WX C18 C18 C 0 1 N N N 6.752 -6.586 5.011 -6.002 -1.130 0.004 C18 1WX 15 1WX C19 C19 C 0 1 N N N 7.976 -5.803 5.464 -6.347 -2.598 0.007 C19 1WX 16 1WX O21 O21 O 0 1 N N N 8.153 -5.629 6.694 -7.632 -2.985 0.012 O21 1WX 17 1WX O20 O20 O 0 1 N N N 8.722 -5.378 4.546 -5.466 -3.425 0.004 O20 1WX 18 1WX O17 O17 O 0 1 N N N 6.198 -7.304 6.096 -4.581 -0.975 -0.001 O17 1WX 19 1WX CL2 CL2 CL 0 0 N N N 9.347 -11.230 5.268 -5.584 4.003 -0.003 CL2 1WX 20 1WX O16 O16 O 0 1 N N N 5.151 -8.605 9.765 -2.203 -1.755 -0.001 O16 1WX 21 1WX N8 N8 N 0 1 N N N 5.718 -6.735 8.711 -0.449 -0.392 -0.003 N8 1WX 22 1WX F27 F27 F 0 1 N N N 4.415 -3.816 11.365 1.919 -1.010 -2.367 F27 1WX 23 1WX F24 F24 F 0 1 N N N 7.837 -6.912 10.295 1.910 -0.986 2.370 F24 1WX 24 1WX F25 F25 F 0 1 N N N 9.371 -5.884 12.140 4.484 -0.057 2.371 F25 1WX 25 1WX F26 F26 F 0 1 N N N 6.013 -2.761 13.251 4.494 -0.081 -2.368 F26 1WX 26 1WX BR2 BR2 BR 0 0 N N N 8.925 -3.530 13.962 6.284 0.578 0.002 BR2 1WX 27 1WX H1 H1 H 0 1 N N N 4.597 -5.046 9.197 0.320 -2.131 -0.887 H1 1WX 28 1WX H2 H2 H 0 1 N N N 4.272 -6.504 10.195 0.318 -2.126 0.892 H2 1WX 29 1WX H3 H3 H 0 1 N N N 6.929 -10.324 9.350 -1.169 2.016 -0.011 H3 1WX 30 1WX H4 H4 H 0 1 N N N 7.938 -8.832 4.758 -6.041 1.198 0.006 H4 1WX 31 1WX H5 H5 H 0 1 N N N 8.447 -11.665 7.935 -2.740 3.903 -0.017 H5 1WX 32 1WX H6 H6 H 0 1 N N N 6.000 -5.887 4.617 -6.422 -0.660 -0.884 H6 1WX 33 1WX H7 H7 H 0 1 N N N 7.046 -7.293 4.221 -6.416 -0.659 0.896 H7 1WX 34 1WX H8 H8 H 0 1 N N N 8.944 -5.122 6.832 -7.804 -3.936 0.013 H8 1WX 35 1WX H9 H9 H 0 1 N N N 6.183 -6.304 7.938 -0.110 0.517 -0.005 H9 1WX 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 1WX O20 C19 DOUB N N 1 1WX C18 C19 SING N N 2 1WX C18 O17 SING N N 3 1WX CL2 C15 SING N N 4 1WX C19 O21 SING N N 5 1WX C13 C15 DOUB Y N 6 1WX C13 C11 SING Y N 7 1WX O17 C11 SING N N 8 1WX C15 C14 SING Y N 9 1WX C11 C10 DOUB Y N 10 1WX C14 C12 DOUB Y N 11 1WX C10 C12 SING Y N 12 1WX C10 C9 SING N N 13 1WX N8 C9 SING N N 14 1WX N8 C7 SING N N 15 1WX C9 O16 DOUB N N 16 1WX C7 C1 SING N N 17 1WX F24 C2 SING N N 18 1WX C1 C2 DOUB Y N 19 1WX C1 C3 SING Y N 20 1WX C2 C4 SING Y N 21 1WX F27 C3 SING N N 22 1WX C3 C5 DOUB Y N 23 1WX C4 F25 SING N N 24 1WX C4 C6 DOUB Y N 25 1WX C5 C6 SING Y N 26 1WX C5 F26 SING N N 27 1WX C6 BR2 SING N N 28 1WX C7 H1 SING N N 29 1WX C7 H2 SING N N 30 1WX C12 H3 SING N N 31 1WX C13 H4 SING N N 32 1WX C14 H5 SING N N 33 1WX C18 H6 SING N N 34 1WX C18 H7 SING N N 35 1WX O21 H8 SING N N 36 1WX N8 H9 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 1WX SMILES ACDLabs 12.01 "Fc1c(c(F)c(F)c(Br)c1F)CNC(=O)c2ccc(Cl)cc2OCC(=O)O" 1WX InChI InChI 1.03 "InChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)" 1WX InChIKey InChI 1.03 KHMHPWZCDNMQKJ-UHFFFAOYSA-N 1WX SMILES_CANONICAL CACTVS 3.385 "OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)c(F)c(Br)c(F)c2F" 1WX SMILES CACTVS 3.385 "OC(=O)COc1cc(Cl)ccc1C(=O)NCc2c(F)c(F)c(Br)c(F)c2F" 1WX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2F)F)Br)F)F" 1WX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(c(c(c(c2F)F)Br)F)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 1WX "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid" 1WX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[[4-bromanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]methylcarbamoyl]-5-chloranyl-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 1WX "Create component" 2013-07-17 RCSB 1WX "Initial release" 2014-04-30 RCSB #