data_JL7 # _chem_comp.id JL7 _chem_comp.name "2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H6 F3 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 273.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JL7 _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 5QEP _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 JL7 C10 C1 C 0 1 Y N N -58.608 7.172 -14.504 -0.941 -1.378 0.002 C10 JL7 1 JL7 C13 C2 C 0 1 Y N N -58.514 5.290 -12.585 -1.979 1.194 -0.001 C13 JL7 2 JL7 C15 C3 C 0 1 N N N -56.171 4.780 -13.294 -4.318 0.306 -0.001 C15 JL7 3 JL7 O01 O1 O 0 1 N N N -64.665 10.285 -14.060 5.803 0.618 -0.006 O01 JL7 4 JL7 C02 C4 C 0 1 N N N -64.135 9.408 -13.465 4.659 1.028 -0.001 C02 JL7 5 JL7 O03 O2 O 0 1 N N N -64.511 8.807 -12.508 4.418 2.355 0.004 O03 JL7 6 JL7 C04 C5 C 0 1 Y N N -62.804 9.036 -13.961 3.536 0.077 -0.001 C04 JL7 7 JL7 C05 C6 C 0 1 Y N N -62.268 9.605 -14.995 3.720 -1.274 -0.001 C05 JL7 8 JL7 S06 S1 S 0 1 Y N N -60.739 8.987 -15.326 2.192 -2.043 0.001 S06 JL7 9 JL7 C07 C7 C 0 1 Y N N -60.912 7.905 -14.002 1.383 -0.480 0.001 C07 JL7 10 JL7 N08 N1 N 0 1 Y N N -62.021 8.035 -13.366 2.269 0.468 0.005 N08 JL7 11 JL7 C09 C8 C 0 1 Y N N -59.759 7.026 -13.745 -0.082 -0.278 0.001 C09 JL7 12 JL7 C11 C9 C 0 1 Y N N -57.532 6.457 -14.361 -2.307 -1.183 0.002 C11 JL7 13 JL7 C12 C10 C 0 1 Y N N -57.433 5.496 -13.416 -2.825 0.100 0.000 C12 JL7 14 JL7 C14 C11 C 0 1 Y N N -59.670 6.063 -12.763 -0.612 1.013 -0.000 C14 JL7 15 JL7 F16 F1 F 0 1 N N N -55.109 5.514 -13.665 -4.624 1.500 -0.661 F16 JL7 16 JL7 F17 F2 F 0 1 N N N -55.955 3.778 -14.056 -4.936 -0.763 -0.659 F17 JL7 17 JL7 F18 F3 F 0 1 N N N -55.884 4.302 -12.066 -4.781 0.370 1.318 F18 JL7 18 JL7 H101 H1 H 0 0 N N N -58.605 7.934 -15.269 -0.537 -2.380 -0.002 H101 JL7 19 JL7 H131 H2 H 0 0 N N N -58.471 4.542 -11.807 -2.390 2.193 -0.003 H131 JL7 20 JL7 H1 H3 H 0 1 N N N -65.363 9.133 -12.243 5.188 2.941 0.004 H1 JL7 21 JL7 H051 H4 H 0 0 N N N -62.745 10.382 -15.574 4.675 -1.777 -0.001 H051 JL7 22 JL7 H111 H5 H 0 0 N N N -56.693 6.636 -15.017 -2.973 -2.033 0.002 H111 JL7 23 JL7 H141 H6 H 0 0 N N N -60.516 5.899 -12.111 0.048 1.868 -0.001 H141 JL7 24 # 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 JL7 S06 C05 SING Y N 1 JL7 S06 C07 SING Y N 2 JL7 C05 C04 DOUB Y N 3 JL7 C10 C11 DOUB Y N 4 JL7 C10 C09 SING Y N 5 JL7 C11 C12 SING Y N 6 JL7 O01 C02 DOUB N N 7 JL7 F17 C15 SING N N 8 JL7 C07 C09 SING N N 9 JL7 C07 N08 DOUB Y N 10 JL7 C04 C02 SING N N 11 JL7 C04 N08 SING Y N 12 JL7 C09 C14 DOUB Y N 13 JL7 F16 C15 SING N N 14 JL7 C02 O03 SING N N 15 JL7 C12 C15 SING N N 16 JL7 C12 C13 DOUB Y N 17 JL7 C15 F18 SING N N 18 JL7 C14 C13 SING Y N 19 JL7 C10 H101 SING N N 20 JL7 C13 H131 SING N N 21 JL7 O03 H1 SING N N 22 JL7 C05 H051 SING N N 23 JL7 C11 H111 SING N N 24 JL7 C14 H141 SING N N 25 # 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 JL7 SMILES ACDLabs 12.01 "c1cc(ccc1c2scc(C(=O)O)n2)C(F)(F)F" JL7 InChI InChI 1.03 "InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17)" JL7 InChIKey InChI 1.03 NFDUVSSDGPDOLR-UHFFFAOYSA-N JL7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1csc(n1)c2ccc(cc2)C(F)(F)F" JL7 SMILES CACTVS 3.385 "OC(=O)c1csc(n1)c2ccc(cc2)C(F)(F)F" JL7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nc(cs2)C(=O)O)C(F)(F)F" JL7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nc(cs2)C(=O)O)C(F)(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 JL7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid" JL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-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 JL7 "Create component" 2018-09-11 RCSB JL7 "Initial release" 2018-10-10 RCSB #