data_E24 # _chem_comp.id E24 _chem_comp.name "N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 Cl2 F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-08 _chem_comp.pdbx_modified_date 2015-07-31 _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 348.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E24 _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 4YSY _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 E24 CLF CL1 CL 0 0 N N N 93.739 -21.124 -66.362 -2.079 0.634 2.265 CLF E24 1 E24 CAR C1 C 0 1 Y N N 93.736 -22.548 -65.458 -2.927 0.431 0.764 CAR E24 2 E24 CAM C2 C 0 1 Y N N 94.801 -23.427 -65.623 -4.230 -0.034 0.763 CAM E24 3 E24 CAQ C3 C 0 1 Y N N 94.843 -24.615 -64.898 -4.905 -0.195 -0.434 CAQ E24 4 E24 CLE CL2 CL 0 0 N N N 96.160 -25.663 -65.122 -6.540 -0.779 -0.436 CLE E24 5 E24 CAK C4 C 0 1 Y N N 93.823 -24.935 -64.003 -4.277 0.109 -1.628 CAK E24 6 E24 CAL C5 C 0 1 Y N N 92.758 -24.050 -63.839 -2.975 0.574 -1.627 CAL E24 7 E24 CAS C6 C 0 1 Y N N 92.711 -22.843 -64.553 -2.302 0.740 -0.431 CAS E24 8 E24 CAN C7 C 0 1 N N N 91.634 -22.001 -64.388 -0.885 1.253 -0.430 CAN E24 9 E24 NAO N1 N 0 1 N N N 91.972 -20.867 -63.499 0.041 0.128 -0.278 NAO E24 10 E24 CAP C8 C 0 1 N N N 92.059 -20.975 -62.148 1.371 0.348 -0.250 CAP E24 11 E24 OAA O1 O 0 1 N N N 91.952 -22.047 -61.554 1.801 1.481 -0.350 OAA E24 12 E24 CAT C9 C 0 1 Y N N 92.316 -19.779 -61.446 2.305 -0.787 -0.097 CAT E24 13 E24 CAI C10 C 0 1 Y N N 93.330 -18.958 -61.937 1.815 -2.089 0.013 CAI E24 14 E24 CAG C11 C 0 1 Y N N 93.651 -17.759 -61.315 2.692 -3.144 0.155 CAG E24 15 E24 CAH C12 C 0 1 Y N N 92.958 -17.347 -60.188 4.056 -2.913 0.190 CAH E24 16 E24 CAJ C13 C 0 1 Y N N 91.946 -18.147 -59.683 4.549 -1.625 0.082 CAJ E24 17 E24 CAU C14 C 0 1 Y N N 91.605 -19.359 -60.290 3.683 -0.562 -0.067 CAU E24 18 E24 CAV C15 C 0 1 N N N 90.554 -20.083 -59.681 4.222 0.840 -0.191 CAV E24 19 E24 FAC F1 F 0 1 N N N 91.033 -20.851 -58.687 3.730 1.623 0.859 FAC E24 20 E24 FAD F2 F 0 1 N N N 89.700 -19.251 -59.132 5.619 0.809 -0.134 FAD E24 21 E24 FAB F3 F 0 1 N N N 89.870 -20.875 -60.645 3.817 1.389 -1.412 FAB E24 22 E24 H1 H1 H 0 1 N N N 95.596 -23.188 -66.314 -4.719 -0.272 1.696 H1 E24 23 E24 H2 H2 H 0 1 N N N 93.857 -25.858 -63.443 -4.804 -0.017 -2.563 H2 E24 24 E24 H3 H3 H 0 1 N N N 91.960 -24.296 -63.154 -2.485 0.811 -2.559 H3 E24 25 E24 H4 H4 H 0 1 N N N 91.331 -21.609 -65.370 -0.683 1.765 -1.370 H4 E24 26 E24 H5 H5 H 0 1 N N N 90.801 -22.567 -63.946 -0.751 1.948 0.399 H5 E24 27 E24 H6 H6 H 0 1 N N N 92.145 -19.974 -63.915 -0.302 -0.776 -0.198 H6 E24 28 E24 H7 H7 H 0 1 N N N 93.876 -19.260 -62.818 0.750 -2.270 -0.013 H7 E24 29 E24 H8 H8 H 0 1 N N N 94.445 -17.144 -61.712 2.314 -4.152 0.240 H8 E24 30 E24 H9 H9 H 0 1 N N N 93.204 -16.411 -59.708 4.739 -3.743 0.301 H9 E24 31 E24 H10 H10 H 0 1 N N N 91.409 -17.828 -58.802 5.615 -1.452 0.110 H10 E24 32 # 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 E24 CLF CAR SING N N 1 E24 CAM CAR DOUB Y N 2 E24 CAM CAQ SING Y N 3 E24 CAR CAS SING Y N 4 E24 CLE CAQ SING N N 5 E24 CAQ CAK DOUB Y N 6 E24 CAS CAN SING N N 7 E24 CAS CAL DOUB Y N 8 E24 CAN NAO SING N N 9 E24 CAK CAL SING Y N 10 E24 NAO CAP SING N N 11 E24 CAP OAA DOUB N N 12 E24 CAP CAT SING N N 13 E24 CAI CAT DOUB Y N 14 E24 CAI CAG SING Y N 15 E24 CAT CAU SING Y N 16 E24 CAG CAH DOUB Y N 17 E24 FAB CAV SING N N 18 E24 CAU CAJ DOUB Y N 19 E24 CAU CAV SING N N 20 E24 CAH CAJ SING Y N 21 E24 CAV FAD SING N N 22 E24 CAV FAC SING N N 23 E24 CAM H1 SING N N 24 E24 CAK H2 SING N N 25 E24 CAL H3 SING N N 26 E24 CAN H4 SING N N 27 E24 CAN H5 SING N N 28 E24 NAO H6 SING N N 29 E24 CAI H7 SING N N 30 E24 CAG H8 SING N N 31 E24 CAH H9 SING N N 32 E24 CAJ H10 SING N N 33 # 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 E24 SMILES ACDLabs 12.01 "Clc1c(ccc(c1)Cl)CNC(=O)c2c(cccc2)C(F)(F)F" E24 InChI InChI 1.03 "InChI=1S/C15H10Cl2F3NO/c16-10-6-5-9(13(17)7-10)8-21-14(22)11-3-1-2-4-12(11)15(18,19)20/h1-7H,8H2,(H,21,22)" E24 InChIKey InChI 1.03 JPTXMUZNWHRWNU-UHFFFAOYSA-N E24 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccccc1C(=O)NCc2ccc(Cl)cc2Cl" E24 SMILES CACTVS 3.385 "FC(F)(F)c1ccccc1C(=O)NCc2ccc(Cl)cc2Cl" E24 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)NCc2ccc(cc2Cl)Cl)C(F)(F)F" E24 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)C(=O)NCc2ccc(cc2Cl)Cl)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 E24 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide" E24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2,4-dichlorophenyl)methyl]-2-(trifluoromethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E24 "Create component" 2015-04-08 PDBJ E24 "Initial release" 2015-08-05 RCSB #