data_E23 # _chem_comp.id E23 _chem_comp.name "N-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 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 335.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E23 _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 4YSX _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 E23 OAD O1 O 0 1 N N N 91.717 22.144 61.421 -2.086 -1.554 -0.002 OAD E23 1 E23 CAR C1 C 0 1 N N N 91.940 21.098 62.011 -1.624 -0.429 -0.004 CAR E23 2 E23 CAU C2 C 0 1 Y N N 92.286 19.850 61.240 -2.527 0.741 -0.002 CAU E23 3 E23 CAJ C3 C 0 1 Y N N 93.314 19.063 61.745 -2.000 2.034 -0.005 CAJ E23 4 E23 CAH C4 C 0 1 Y N N 93.708 17.885 61.104 -2.848 3.121 -0.002 CAH E23 5 E23 CAI C5 C 0 1 Y N N 93.079 17.479 59.938 -4.219 2.934 0.003 CAI E23 6 E23 CAM C6 C 0 1 Y N N 92.054 18.265 59.422 -4.748 1.655 0.006 CAM E23 7 E23 CAV C7 C 0 1 Y N N 91.662 19.450 60.051 -3.911 0.559 -0.003 CAV E23 8 E23 CAX C8 C 0 1 N N N 90.534 20.198 59.415 -4.489 -0.833 0.001 CAX E23 9 E23 FAG F1 F 0 1 N N N 90.956 21.188 58.623 -4.049 -1.518 1.138 FAG E23 10 E23 FAF F2 F 0 1 N N N 89.777 20.661 60.370 -5.886 -0.758 0.013 FAF E23 11 E23 FAE F3 F 0 1 N N N 89.805 19.321 58.743 -4.069 -1.515 -1.146 FAE E23 12 E23 NAQ N1 N 0 1 N N N 91.897 21.029 63.349 -0.288 -0.250 -0.004 NAQ E23 13 E23 CAP C9 C 0 1 N N N 91.594 22.096 64.287 0.607 -1.409 0.000 CAP E23 14 E23 CAS C10 C 0 1 Y N N 92.869 22.544 64.955 2.039 -0.939 0.000 CAS E23 15 E23 CAL C11 C 0 1 Y N N 93.449 23.789 64.679 2.694 -0.721 -1.197 CAL E23 16 E23 CAO C12 C 0 1 Y N N 94.631 24.167 65.320 4.008 -0.289 -1.197 CAO E23 17 E23 CAT C13 C 0 1 Y N N 95.256 23.316 66.248 4.665 -0.076 0.001 CAT E23 18 E23 CAW C14 C 0 1 N N N 96.550 23.688 66.957 6.097 0.395 0.001 CAW E23 19 E23 CAA C15 C 0 1 N N N 96.706 25.207 67.107 6.191 1.742 -0.718 CAA E23 20 E23 CAC C16 C 0 1 N N N 97.731 23.149 66.158 6.582 0.551 1.443 CAC E23 21 E23 CAB C17 C 0 1 N N N 96.570 23.090 68.361 6.971 -0.632 -0.723 CAB E23 22 E23 CAN C18 C 0 1 Y N N 94.663 22.072 66.487 4.009 -0.293 1.198 CAN E23 23 E23 CAK C19 C 0 1 Y N N 93.486 21.698 65.851 2.694 -0.720 1.197 CAK E23 24 E23 H1 H1 H 0 1 N N N 93.818 19.367 62.650 -0.930 2.182 -0.008 H1 E23 25 E23 H2 H2 H 0 1 N N N 94.507 17.288 61.520 -2.441 4.122 -0.004 H2 E23 26 E23 H3 H3 H 0 1 N N N 93.379 16.569 59.439 -4.879 3.789 0.005 H3 E23 27 E23 H4 H4 H 0 1 N N N 91.551 17.954 58.518 -5.819 1.516 0.011 H4 E23 28 E23 H5 H5 H 0 1 N N N 92.098 20.135 63.750 0.080 0.647 -0.005 H5 E23 29 E23 H6 H6 H 0 1 N N N 91.143 22.943 63.748 0.421 -2.009 0.891 H6 E23 30 E23 H7 H7 H 0 1 N N N 90.889 21.728 65.048 0.423 -2.013 -0.889 H7 E23 31 E23 H8 H8 H 0 1 N N N 92.982 24.457 63.970 2.181 -0.888 -2.132 H8 E23 32 E23 H9 H9 H 0 1 N N N 95.072 25.128 65.099 4.521 -0.120 -2.132 H9 E23 33 E23 H10 H10 H 0 1 N N N 95.859 25.608 67.683 5.568 2.473 -0.203 H10 E23 34 E23 H11 H11 H 0 1 N N N 97.645 25.429 67.635 7.227 2.082 -0.718 H11 E23 35 E23 H12 H12 H 0 1 N N N 96.726 25.674 66.111 5.845 1.630 -1.746 H12 E23 36 E23 H13 H13 H 0 1 N N N 98.670 23.415 66.666 6.515 -0.408 1.956 H13 E23 37 E23 H14 H14 H 0 1 N N N 97.653 22.054 66.082 7.617 0.891 1.444 H14 E23 38 E23 H15 H15 H 0 1 N N N 97.722 23.588 65.150 5.959 1.283 1.959 H15 E23 39 E23 H16 H16 H 0 1 N N N 95.718 23.479 68.938 6.625 -0.743 -1.750 H16 E23 40 E23 H17 H17 H 0 1 N N N 96.498 21.994 68.294 8.006 -0.292 -0.722 H17 E23 41 E23 H18 H18 H 0 1 N N N 97.509 23.366 68.863 6.904 -1.592 -0.210 H18 E23 42 E23 H19 H19 H 0 1 N N N 95.130 21.388 67.180 4.522 -0.126 2.133 H19 E23 43 E23 H20 H20 H 0 1 N N N 93.049 20.733 66.061 2.180 -0.887 2.133 H20 E23 44 # 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 E23 FAG CAX SING N N 1 E23 FAE CAX SING N N 2 E23 CAX CAV SING N N 3 E23 CAX FAF SING N N 4 E23 CAM CAI DOUB Y N 5 E23 CAM CAV SING Y N 6 E23 CAI CAH SING Y N 7 E23 CAV CAU DOUB Y N 8 E23 CAH CAJ DOUB Y N 9 E23 CAU CAJ SING Y N 10 E23 CAU CAR SING N N 11 E23 OAD CAR DOUB N N 12 E23 CAR NAQ SING N N 13 E23 NAQ CAP SING N N 14 E23 CAP CAS SING N N 15 E23 CAL CAS DOUB Y N 16 E23 CAL CAO SING Y N 17 E23 CAS CAK SING Y N 18 E23 CAO CAT DOUB Y N 19 E23 CAK CAN DOUB Y N 20 E23 CAC CAW SING N N 21 E23 CAT CAN SING Y N 22 E23 CAT CAW SING N N 23 E23 CAW CAA SING N N 24 E23 CAW CAB SING N N 25 E23 CAJ H1 SING N N 26 E23 CAH H2 SING N N 27 E23 CAI H3 SING N N 28 E23 CAM H4 SING N N 29 E23 NAQ H5 SING N N 30 E23 CAP H6 SING N N 31 E23 CAP H7 SING N N 32 E23 CAL H8 SING N N 33 E23 CAO H9 SING N N 34 E23 CAA H10 SING N N 35 E23 CAA H11 SING N N 36 E23 CAA H12 SING N N 37 E23 CAC H13 SING N N 38 E23 CAC H14 SING N N 39 E23 CAC H15 SING N N 40 E23 CAB H16 SING N N 41 E23 CAB H17 SING N N 42 E23 CAB H18 SING N N 43 E23 CAN H19 SING N N 44 E23 CAK H20 SING N N 45 # 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 E23 SMILES ACDLabs 12.01 "O=C(NCc1ccc(cc1)C(C)(C)C)c2ccccc2C(F)(F)F" E23 InChI InChI 1.03 "InChI=1S/C19H20F3NO/c1-18(2,3)14-10-8-13(9-11-14)12-23-17(24)15-6-4-5-7-16(15)19(20,21)22/h4-11H,12H2,1-3H3,(H,23,24)" E23 InChIKey InChI 1.03 RYYHDFPDKHYSSE-UHFFFAOYSA-N E23 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1" E23 SMILES CACTVS 3.385 "CC(C)(C)c1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1" E23 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1ccc(cc1)CNC(=O)c2ccccc2C(F)(F)F" E23 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1ccc(cc1)CNC(=O)c2ccccc2C(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 E23 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide" E23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(4-tert-butylphenyl)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 E23 "Create component" 2015-04-08 PDBJ E23 "Initial release" 2015-08-05 RCSB #