data_WL3 # _chem_comp.id WL3 _chem_comp.name "2-(4-fluorophenyl)carbonylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 F O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-18 _chem_comp.pdbx_modified_date 2015-10-30 _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 244.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WL3 _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 5ACX _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 WL3 C01 C01 C 0 1 Y N N -41.096 -6.226 15.675 1.472 0.756 -0.259 C01 WL3 1 WL3 C02 C02 C 0 1 Y N N -40.716 -10.848 13.773 -3.440 0.237 -0.705 C02 WL3 2 WL3 C03 C03 C 0 1 Y N N -41.400 -9.662 13.973 -2.215 0.502 -1.276 C03 WL3 3 WL3 C04 C04 C 0 1 Y N N -39.905 -9.093 15.759 -1.174 0.324 0.899 C04 WL3 4 WL3 C05 C05 C 0 1 Y N N -39.219 -10.279 15.561 -2.405 0.060 1.459 C05 WL3 5 WL3 C06 C06 C 0 1 Y N N -39.626 -11.155 14.569 -3.538 0.016 0.661 C06 WL3 6 WL3 C07 C07 C 0 1 Y N N -39.083 -4.910 15.840 3.240 1.848 0.948 C07 WL3 7 WL3 C08 C08 C 0 1 Y N N -39.765 -3.954 16.569 3.781 0.619 1.282 C08 WL3 8 WL3 C09 C09 C 0 1 Y N N -41.107 -4.128 16.853 3.180 -0.550 0.853 C09 WL3 9 WL3 C10 C10 C 0 1 Y N N -41.779 -5.256 16.413 2.023 -0.495 0.081 C10 WL3 10 WL3 C11 C11 C 0 1 Y N N -39.750 -6.036 15.392 2.092 1.922 0.183 C11 WL3 11 WL3 C12 C12 C 0 1 N N N -43.249 -5.369 16.761 1.376 -1.742 -0.380 C12 WL3 12 WL3 F13 F13 F 0 1 N N N -38.964 -12.299 14.376 -4.743 -0.243 1.215 F13 WL3 13 WL3 O14 O14 O 0 1 N N N -44.082 -4.602 16.203 0.428 -1.691 -1.138 O14 WL3 14 WL3 O15 O15 O 0 1 N N N -43.636 -6.213 17.612 1.837 -2.935 0.042 O15 WL3 15 WL3 C16 C16 C 0 1 N N N -41.773 -7.487 15.160 0.247 0.830 -1.083 C16 WL3 16 WL3 C17 C17 C 0 1 Y N N -40.990 -8.773 14.955 -1.069 0.548 -0.477 C17 WL3 17 WL3 O18 O18 O 0 1 N N N -42.961 -7.498 14.901 0.323 1.125 -2.260 O18 WL3 18 WL3 H11 H11 H 0 1 N N N -39.217 -6.777 14.815 1.675 2.885 -0.074 H11 WL3 19 WL3 H02 H02 H 0 1 N N N -41.031 -11.532 12.999 -4.327 0.206 -1.321 H02 WL3 20 WL3 H03 H03 H 0 1 N N N -42.258 -9.427 13.361 -2.139 0.674 -2.340 H03 WL3 21 WL3 H04 H04 H 0 1 N N N -39.595 -8.415 16.541 -0.292 0.358 1.522 H04 WL3 22 WL3 H05 H05 H 0 1 N N N -38.367 -10.521 16.180 -2.487 -0.114 2.522 H05 WL3 23 WL3 H07 H07 H 0 1 N N N -38.034 -4.778 15.621 3.718 2.754 1.289 H07 WL3 24 WL3 H08 H08 H 0 1 N N N -39.250 -3.071 16.917 4.678 0.572 1.881 H08 WL3 25 WL3 H09 H09 H 0 1 N N N -41.635 -3.378 17.423 3.608 -1.506 1.117 H09 WL3 26 WL3 HO15 HO15 H 0 0 N N N -44.577 -6.145 17.720 1.381 -3.723 -0.286 HO15 WL3 27 # 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 WL3 C16 C01 SING N N 1 WL3 C11 C01 DOUB Y N 2 WL3 C01 C10 SING Y N 3 WL3 H02 C02 SING N N 4 WL3 C02 C03 DOUB Y N 5 WL3 C02 C06 SING Y N 6 WL3 H03 C03 SING N N 7 WL3 C03 C17 SING Y N 8 WL3 C17 C04 DOUB Y N 9 WL3 C05 C04 SING Y N 10 WL3 C04 H04 SING N N 11 WL3 C06 C05 DOUB Y N 12 WL3 C05 H05 SING N N 13 WL3 F13 C06 SING N N 14 WL3 C11 C07 SING Y N 15 WL3 H07 C07 SING N N 16 WL3 C07 C08 DOUB Y N 17 WL3 C08 C09 SING Y N 18 WL3 C08 H08 SING N N 19 WL3 C10 C09 DOUB Y N 20 WL3 C09 H09 SING N N 21 WL3 C10 C12 SING N N 22 WL3 H11 C11 SING N N 23 WL3 O14 C12 DOUB N N 24 WL3 C12 O15 SING N N 25 WL3 O15 HO15 SING N N 26 WL3 O18 C16 DOUB N N 27 WL3 C17 C16 SING N N 28 # 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 WL3 InChI InChI 1.03 "InChI=1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)" WL3 InChIKey InChI 1.03 FJAZVXUPZQSZKI-UHFFFAOYSA-N WL3 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1C(=O)c2ccc(F)cc2" WL3 SMILES CACTVS 3.385 "OC(=O)c1ccccc1C(=O)c2ccc(F)cc2" WL3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)O" WL3 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)c2ccc(cc2)F)C(=O)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 WL3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-fluorophenyl)carbonylbenzoic 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 WL3 "Create component" 2015-08-18 EBI WL3 "Initial release" 2015-11-04 RCSB #