data_42U # _chem_comp.id 42U _chem_comp.name "4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 F4 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CBR-9393 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-23 _chem_comp.pdbx_modified_date 2021-03-01 _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 433.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 42U _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 4XSZ _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 42U C01 C1 C 0 1 Y N N 34.993 -96.750 -5.762 3.169 -3.853 1.020 C01 42U 1 42U F02 F1 F 0 1 N N N 35.253 -95.582 -5.186 2.777 -5.033 1.548 F02 42U 2 42U C03 C2 C 0 1 Y N N 34.643 -97.874 -5.006 4.177 -3.822 0.070 C03 42U 3 42U C04 C3 C 0 1 Y N N 34.376 -99.078 -5.644 4.581 -2.620 -0.472 C04 42U 4 42U C05 C4 C 0 1 Y N N 34.433 -99.264 -7.025 3.974 -1.434 -0.062 C05 42U 5 42U C06 C5 C 0 1 Y N N 34.788 -98.109 -7.728 2.960 -1.470 0.894 C06 42U 6 42U C07 C6 C 0 1 Y N N 35.060 -96.894 -7.143 2.559 -2.678 1.427 C07 42U 7 42U C08 C7 C 0 1 Y N N 34.178 -100.487 -7.863 4.405 -0.139 -0.641 C08 42U 8 42U C09 C8 C 0 1 Y N N 33.593 -100.841 -9.174 3.570 0.976 -0.907 C09 42U 9 42U C10 C9 C 0 1 Y N N 32.964 -99.914 -10.206 2.109 1.056 -0.663 C10 42U 10 42U C11 C10 C 0 1 Y N N 33.146 -99.917 -11.598 1.268 0.042 -1.119 C11 42U 11 42U C12 C11 C 0 1 Y N N 32.543 -99.045 -12.482 -0.089 0.116 -0.886 C12 42U 12 42U C13 C12 C 0 1 Y N N 31.642 -98.004 -12.100 -0.619 1.200 -0.197 C13 42U 13 42U N14 N1 N 0 1 N N N 31.072 -97.157 -13.045 -1.994 1.272 0.039 N14 42U 14 42U C15 C13 C 0 1 N N N 31.400 -96.930 -14.490 -2.877 0.206 -0.442 C15 42U 15 42U C16 C14 C 0 1 N N N 32.830 -96.355 -14.811 -4.322 0.528 -0.056 C16 42U 16 42U N17 N2 N 0 1 N N N 33.426 -97.088 -15.998 -5.207 -0.541 -0.537 N17 42U 17 42U C18 C15 C 0 1 N N N 34.758 -96.461 -16.358 -6.619 -0.159 -0.397 C18 42U 18 42U C19 C16 C 0 1 N N N 34.709 -95.475 -17.569 -7.503 -1.263 -0.982 C19 42U 19 42U N20 N3 N 0 1 N N N 33.455 -94.718 -17.639 -7.231 -2.527 -0.283 N20 42U 20 42U C21 C17 C 0 1 N N N 32.293 -95.610 -17.816 -5.819 -2.909 -0.423 C21 42U 21 42U C22 C18 C 0 1 N N N 32.453 -96.980 -17.148 -4.934 -1.805 0.161 C22 42U 22 42U C23 C19 C 0 1 Y N N 31.445 -97.988 -10.680 0.218 2.212 0.260 C23 42U 23 42U C24 C20 C 0 1 Y N N 32.083 -98.895 -9.822 1.575 2.142 0.029 C24 42U 24 42U C25 C21 C 0 1 N N N 30.503 -96.909 -10.072 -0.360 3.386 1.008 C25 42U 25 42U F26 F2 F 0 1 N N N 29.324 -97.358 -9.686 0.669 4.265 1.362 F26 42U 26 42U F27 F3 F 0 1 N N N 30.974 -96.255 -9.026 -1.281 4.051 0.192 F27 42U 27 42U F28 F4 F 0 1 N N N 30.249 -95.978 -10.968 -1.003 2.932 2.164 F28 42U 28 42U C29 C22 C 0 1 Y N N 33.757 -102.210 -9.226 4.355 1.960 -1.429 C29 42U 29 42U N30 N4 N 0 1 Y N N 34.364 -102.629 -8.093 5.619 1.492 -1.489 N30 42U 30 42U N31 N5 N 0 1 Y N N 34.639 -101.623 -7.246 5.630 0.183 -0.994 N31 42U 31 42U H1 H1 H 0 1 N N N 34.581 -97.805 -3.930 4.648 -4.742 -0.247 H1 42U 32 42U H2 H2 H 0 1 N N N 34.107 -99.925 -5.031 5.367 -2.597 -1.212 H2 42U 33 42U H3 H3 H 0 1 N N N 34.853 -98.175 -8.804 2.484 -0.554 1.212 H3 42U 34 42U H4 H4 H 0 1 N N N 35.327 -96.048 -7.759 1.774 -2.706 2.168 H4 42U 35 42U H5 H5 H 0 1 N N N 33.811 -100.661 -12.010 1.679 -0.800 -1.656 H5 42U 36 42U H6 H6 H 0 1 N N N 32.767 -99.157 -13.532 -0.741 -0.669 -1.240 H6 42U 37 42U H7 H7 H 0 1 N N N 31.158 -96.249 -12.635 -2.365 2.029 0.520 H7 42U 38 42U H8 H8 H 0 1 N N N 30.659 -96.224 -14.893 -2.799 0.131 -1.526 H8 42U 39 42U H9 H9 H 0 1 N N N 31.305 -97.896 -15.008 -2.582 -0.741 0.010 H9 42U 40 42U H10 H10 H 0 1 N N N 33.482 -96.488 -13.935 -4.400 0.603 1.029 H10 42U 41 42U H11 H11 H 0 1 N N N 32.748 -95.284 -15.047 -4.616 1.475 -0.508 H11 42U 42 42U H13 H13 H 0 1 N N N 35.462 -97.270 -16.603 -6.856 -0.023 0.658 H13 42U 43 42U H14 H14 H 0 1 N N N 35.125 -95.908 -15.481 -6.798 0.773 -0.933 H14 42U 44 42U H15 H15 H 0 1 N N N 34.822 -96.054 -18.498 -8.552 -0.994 -0.853 H15 42U 45 42U H16 H16 H 0 1 N N N 35.543 -94.764 -17.477 -7.286 -1.379 -2.043 H16 42U 46 42U H17 H17 H 0 1 N N N 33.500 -94.086 -18.413 -7.839 -3.261 -0.614 H17 42U 47 42U H19 H19 H 0 1 N N N 31.409 -95.116 -17.386 -5.640 -3.841 0.113 H19 42U 48 42U H20 H20 H 0 1 N N N 32.138 -95.766 -18.894 -5.582 -3.044 -1.479 H20 42U 49 42U H21 H21 H 0 1 N N N 31.464 -97.280 -16.771 -3.886 -2.073 0.032 H21 42U 50 42U H22 H22 H 0 1 N N N 32.780 -97.688 -17.924 -5.152 -1.688 1.223 H22 42U 51 42U H23 H23 H 0 1 N N N 31.876 -98.799 -8.766 2.225 2.927 0.387 H23 42U 52 42U H24 H24 H 0 1 N N N 33.449 -102.846 -10.043 4.024 2.940 -1.739 H24 42U 53 42U H25 H25 H 0 1 N N N 34.585 -103.586 -7.905 6.390 1.980 -1.819 H25 42U 54 # # 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 42U C21 N20 SING N N 1 42U C21 C22 SING N N 2 42U N20 C19 SING N N 3 42U C19 C18 SING N N 4 42U C22 N17 SING N N 5 42U C18 N17 SING N N 6 42U N17 C16 SING N N 7 42U C16 C15 SING N N 8 42U C15 N14 SING N N 9 42U N14 C13 SING N N 10 42U C12 C13 DOUB Y N 11 42U C12 C11 SING Y N 12 42U C13 C23 SING Y N 13 42U C11 C10 DOUB Y N 14 42U F28 C25 SING N N 15 42U C23 C25 SING N N 16 42U C23 C24 DOUB Y N 17 42U C10 C24 SING Y N 18 42U C10 C09 SING N N 19 42U C25 F26 SING N N 20 42U C25 F27 SING N N 21 42U C29 C09 DOUB Y N 22 42U C29 N30 SING Y N 23 42U C09 C08 SING Y N 24 42U N30 N31 SING Y N 25 42U C08 N31 DOUB Y N 26 42U C08 C05 SING N N 27 42U C06 C07 DOUB Y N 28 42U C06 C05 SING Y N 29 42U C07 C01 SING Y N 30 42U C05 C04 DOUB Y N 31 42U C01 F02 SING N N 32 42U C01 C03 DOUB Y N 33 42U C04 C03 SING Y N 34 42U C03 H1 SING N N 35 42U C04 H2 SING N N 36 42U C06 H3 SING N N 37 42U C07 H4 SING N N 38 42U C11 H5 SING N N 39 42U C12 H6 SING N N 40 42U N14 H7 SING N N 41 42U C15 H8 SING N N 42 42U C15 H9 SING N N 43 42U C16 H10 SING N N 44 42U C16 H11 SING N N 45 42U C18 H13 SING N N 46 42U C18 H14 SING N N 47 42U C19 H15 SING N N 48 42U C19 H16 SING N N 49 42U N20 H17 SING N N 50 42U C21 H19 SING N N 51 42U C21 H20 SING N N 52 42U C22 H21 SING N N 53 42U C22 H22 SING N N 54 42U C24 H23 SING N N 55 42U C29 H24 SING N N 56 42U N30 H25 SING N N 57 # # 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 42U SMILES ACDLabs 12.01 "FC(F)(F)c4c(NCCN1CCNCC1)ccc(c3cnnc3c2ccc(F)cc2)c4" 42U InChI InChI 1.03 "InChI=1S/C22H23F4N5/c23-17-4-1-15(2-5-17)21-18(14-29-30-21)16-3-6-20(19(13-16)22(24,25)26)28-9-12-31-10-7-27-8-11-31/h1-6,13-14,27-28H,7-12H2,(H,29,30)" 42U InChIKey InChI 1.03 OXSJLZKYOPQBJE-UHFFFAOYSA-N 42U SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(F)(F)F" 42U SMILES CACTVS 3.385 "Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(F)(F)F" 42U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4CCNCC4)F" 42U SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4CCNCC4)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 42U "SYSTEMATIC NAME" ACDLabs 12.01 "4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline" 42U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(2-piperazin-1-ylethyl)-2-(trifluoromethyl)aniline" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 42U "Create component" 2015-01-23 RCSB 42U "Modify synonyms" 2015-01-23 RCSB 42U "Initial release" 2015-07-22 RCSB 42U "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 42U _pdbx_chem_comp_synonyms.name CBR-9393 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##