data_LRW # _chem_comp.id LRW _chem_comp.name "(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 F3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-03 _chem_comp.pdbx_modified_date 2020-04-17 _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 216.157 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LRW _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 6SQ5 _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 LRW C10 C1 C 0 1 Y N N -12.248 204.569 7.584 1.786 0.253 0.004 C10 LRW 1 LRW C02 C2 C 0 1 N N N -8.269 202.668 11.644 -4.344 -0.391 -0.000 C02 LRW 2 LRW C04 C3 C 0 1 N N N -9.007 203.113 10.390 -3.060 0.309 -0.000 C04 LRW 3 LRW C05 C4 C 0 1 N N N -9.656 204.257 10.327 -1.908 -0.394 0.001 C05 LRW 4 LRW C06 C5 C 0 1 Y N N -10.341 204.570 9.003 -0.616 0.311 0.001 C06 LRW 5 LRW C07 C6 C 0 1 Y N N -9.609 205.133 7.972 -0.578 1.709 -0.001 C07 LRW 6 LRW C08 C7 C 0 1 Y N N -10.173 205.425 6.745 0.637 2.362 0.000 C08 LRW 7 LRW C09 C8 C 0 1 Y N N -11.511 205.137 6.556 1.816 1.637 0.002 C09 LRW 8 LRW C11 C9 C 0 1 Y N N -11.675 204.277 8.809 0.580 -0.414 0.003 C11 LRW 9 LRW C12 C10 C 0 1 N N N -13.716 204.261 7.349 3.076 -0.526 -0.001 C12 LRW 10 LRW F13 F1 F 0 1 N N N -13.910 204.127 6.008 2.886 -1.747 0.655 F13 LRW 11 LRW F14 F2 F 0 1 N N N -14.465 205.311 7.801 3.474 -0.763 -1.321 F14 LRW 12 LRW F15 F3 F 0 1 N N N -14.058 203.107 7.998 4.067 0.209 0.660 F15 LRW 13 LRW O01 O1 O 0 1 N N N -7.077 202.271 11.546 -4.373 -1.607 0.001 O01 LRW 14 LRW O03 O2 O 0 1 N N N -8.838 202.699 12.763 -5.495 0.312 -0.002 O03 LRW 15 LRW H1 H1 H 0 1 N N N -8.998 202.469 9.523 -3.034 1.389 -0.002 H1 LRW 16 LRW H2 H2 H 0 1 N N N -9.700 204.935 11.167 -1.934 -1.473 0.002 H2 LRW 17 LRW H3 H3 H 0 1 N N N -8.563 205.351 8.132 -1.497 2.276 -0.002 H3 LRW 18 LRW H4 H4 H 0 1 N N N -9.584 205.867 5.955 0.668 3.441 -0.001 H4 LRW 19 LRW H5 H5 H 0 1 N N N -11.982 205.354 5.609 2.764 2.154 0.002 H5 LRW 20 LRW H6 H6 H 0 1 N N N -12.261 203.828 9.598 0.558 -1.494 0.004 H6 LRW 21 LRW H7 H7 H 0 1 N N N -8.238 202.393 13.433 -6.291 -0.237 -0.002 H7 LRW 22 # # 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 LRW F13 C12 SING N N 1 LRW C09 C08 DOUB Y N 2 LRW C09 C10 SING Y N 3 LRW C08 C07 SING Y N 4 LRW C12 C10 SING N N 5 LRW C12 F14 SING N N 6 LRW C12 F15 SING N N 7 LRW C10 C11 DOUB Y N 8 LRW C07 C06 DOUB Y N 9 LRW C11 C06 SING Y N 10 LRW C06 C05 SING N N 11 LRW C05 C04 DOUB N E 12 LRW C04 C02 SING N N 13 LRW O01 C02 DOUB N N 14 LRW C02 O03 SING N N 15 LRW C04 H1 SING N N 16 LRW C05 H2 SING N N 17 LRW C07 H3 SING N N 18 LRW C08 H4 SING N N 19 LRW C09 H5 SING N N 20 LRW C11 H6 SING N N 21 LRW O03 H7 SING N N 22 # # 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 LRW InChI InChI 1.03 "InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+" LRW InChIKey InChI 1.03 KSBWHDDGWSYETA-SNAWJCMRSA-N LRW SMILES_CANONICAL CACTVS 3.385 "OC(=O)/C=C/c1cccc(c1)C(F)(F)F" LRW SMILES CACTVS 3.385 "OC(=O)C=Cc1cccc(c1)C(F)(F)F" LRW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)/C=C/C(=O)O" LRW SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(F)(F)F)C=CC(=O)O" # _pdbx_chem_comp_identifier.comp_id LRW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic 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 LRW "Create component" 2019-09-03 EBI LRW "Initial release" 2020-04-22 RCSB ##