data_DJC # _chem_comp.id DJC _chem_comp.name "3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 F4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-31 _chem_comp.pdbx_modified_date 2020-03-20 _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 296.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJC _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 6KGR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DJC C27 C1 C 0 1 N N N 29.709 -52.510 15.408 6.205 -0.025 0.013 C27 DJC 1 DJC C28 C2 C 0 1 N N N 30.518 -52.530 14.134 4.710 -0.140 0.161 C28 DJC 2 DJC C29 C3 C 0 1 N N N 30.613 -51.133 13.531 4.032 0.996 -0.608 C29 DJC 3 DJC C30 C4 C 0 1 Y N N 31.945 -50.746 12.943 2.537 0.880 -0.460 C30 DJC 4 DJC C31 C5 C 0 1 Y N N 33.130 -51.292 13.414 1.897 1.518 0.588 C31 DJC 5 DJC C32 C6 C 0 1 Y N N 34.312 -51.136 12.708 0.528 1.415 0.728 C32 DJC 6 DJC C33 C7 C 0 1 Y N N 34.344 -50.420 11.510 -0.210 0.669 -0.188 C33 DJC 7 DJC C34 C8 C 0 1 Y N N 33.169 -49.802 11.098 0.440 0.030 -1.242 C34 DJC 8 DJC C35 C9 C 0 1 Y N N 31.994 -49.960 11.803 1.809 0.142 -1.375 C35 DJC 9 DJC C36 C10 C 0 1 Y N N 35.542 -50.427 10.624 -1.682 0.555 -0.042 C36 DJC 10 DJC C37 C11 C 0 1 Y N N 35.977 -51.548 9.887 -2.276 -0.698 0.096 C37 DJC 11 DJC C38 C12 C 0 1 Y N N 37.042 -51.425 9.009 -3.646 -0.799 0.232 C38 DJC 12 DJC C39 C13 C 0 1 Y N N 37.679 -50.215 8.829 -4.431 0.339 0.231 C39 DJC 13 DJC C40 C14 C 0 1 Y N N 37.235 -49.145 9.540 -3.846 1.588 0.094 C40 DJC 14 DJC C41 C15 C 0 1 Y N N 36.202 -49.214 10.440 -2.475 1.701 -0.036 C41 DJC 15 DJC C42 C16 C 0 1 N N N 35.274 -52.872 9.982 -1.424 -1.941 0.097 C42 DJC 16 DJC F F1 F 0 1 N N N 37.814 -47.941 9.318 -4.618 2.697 0.093 F DJC 17 DJC F1 F2 F 0 1 N N N 35.416 -53.446 11.167 -2.219 -3.051 0.398 F1 DJC 18 DJC F2 F3 F 0 1 N N N 33.970 -52.771 9.778 -0.845 -2.110 -1.166 F2 DJC 19 DJC F3 F4 F 0 1 N N N 35.727 -53.744 9.096 -0.416 -1.814 1.059 F3 DJC 20 DJC O15 O1 O 0 1 N N N 29.284 -53.517 15.944 6.907 0.026 0.994 O15 DJC 21 DJC H1 H1 H 0 1 N N N 29.497 -51.556 15.867 6.649 0.008 -0.971 H1 DJC 22 DJC H2 H2 H 0 1 N N N 30.035 -53.203 13.410 4.378 -1.098 -0.239 H2 DJC 23 DJC H3 H3 H 0 1 N N N 31.531 -52.897 14.356 4.443 -0.074 1.216 H3 DJC 24 DJC H4 H4 H 0 1 N N N 30.374 -50.409 14.324 4.364 1.954 -0.208 H4 DJC 25 DJC H5 H5 H 0 1 N N N 29.861 -51.062 12.731 4.299 0.930 -1.663 H5 DJC 26 DJC H6 H6 H 0 1 N N N 33.131 -51.845 14.342 2.470 2.096 1.298 H6 DJC 27 DJC H7 H7 H 0 1 N N N 35.222 -51.575 13.090 0.029 1.913 1.547 H7 DJC 28 DJC H8 H8 H 0 1 N N N 33.176 -49.187 10.210 -0.128 -0.551 -1.955 H8 DJC 29 DJC H9 H9 H 0 1 N N N 31.098 -49.463 11.461 2.313 -0.352 -2.192 H9 DJC 30 DJC H10 H10 H 0 1 N N N 37.378 -52.290 8.457 -4.107 -1.771 0.338 H10 DJC 31 DJC H11 H11 H 0 1 N N N 38.507 -50.120 8.142 -5.502 0.255 0.338 H11 DJC 32 DJC H12 H12 H 0 1 N N N 35.904 -48.339 10.999 -2.020 2.674 -0.143 H12 DJC 33 # # 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 DJC C39 C38 DOUB Y N 1 DJC C39 C40 SING Y N 2 DJC C38 C37 SING Y N 3 DJC F3 C42 SING N N 4 DJC F C40 SING N N 5 DJC C40 C41 DOUB Y N 6 DJC F2 C42 SING N N 7 DJC C37 C42 SING N N 8 DJC C37 C36 DOUB Y N 9 DJC C42 F1 SING N N 10 DJC C41 C36 SING Y N 11 DJC C36 C33 SING N N 12 DJC C34 C33 DOUB Y N 13 DJC C34 C35 SING Y N 14 DJC C33 C32 SING Y N 15 DJC C35 C30 DOUB Y N 16 DJC C32 C31 DOUB Y N 17 DJC C30 C31 SING Y N 18 DJC C30 C29 SING N N 19 DJC C29 C28 SING N N 20 DJC C28 C27 SING N N 21 DJC C27 O15 DOUB N N 22 DJC C27 H1 SING N N 23 DJC C28 H2 SING N N 24 DJC C28 H3 SING N N 25 DJC C29 H4 SING N N 26 DJC C29 H5 SING N N 27 DJC C31 H6 SING N N 28 DJC C32 H7 SING N N 29 DJC C34 H8 SING N N 30 DJC C35 H9 SING N N 31 DJC C38 H10 SING N N 32 DJC C39 H11 SING N N 33 DJC C41 H12 SING N N 34 # # 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 DJC InChI InChI 1.03 "InChI=1S/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2" DJC InChIKey InChI 1.03 XUJWNTWFPWMSEV-UHFFFAOYSA-N DJC SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F" DJC SMILES CACTVS 3.385 "Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F" DJC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F" DJC SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F" # _pdbx_chem_comp_identifier.comp_id DJC _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 "3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJC "Create component" 2019-07-31 PDBJ DJC "Initial release" 2020-03-25 RCSB ##