data_4OE # _chem_comp.id 4OE _chem_comp.name "5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H9 F5 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-27 _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 324.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4OE _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 4ZH4 _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 4OE FAC F1 F 0 1 N N N 31.267 96.731 7.915 3.772 0.808 1.625 FAC 4OE 1 4OE CAW C1 C 0 1 N N N 31.885 96.440 9.022 3.756 -0.228 0.685 CAW 4OE 2 4OE FAD F2 F 0 1 N N N 32.378 95.271 8.933 4.843 -0.087 -0.184 FAD 4OE 3 4OE FAE F3 F 0 1 N N N 31.028 96.453 9.997 3.843 -1.458 1.346 FAE 4OE 4 4OE CAU C2 C 0 1 Y N N 32.916 97.340 9.300 2.472 -0.172 -0.103 CAU 4OE 5 4OE CAM C3 C 0 1 Y N N 33.378 98.281 8.379 1.543 0.813 0.164 CAM 4OE 6 4OE CAQ C4 C 0 1 Y N N 33.499 97.270 10.554 2.230 -1.105 -1.098 CAQ 4OE 7 4OE FAB F4 F 0 1 N N N 33.061 96.384 11.409 3.145 -2.063 -1.359 FAB 4OE 8 4OE CAH C5 C 0 1 Y N N 34.528 98.129 10.906 1.051 -1.057 -1.825 CAH 4OE 9 4OE CAK C6 C 0 1 Y N N 34.982 99.065 9.990 0.114 -0.080 -1.562 CAK 4OE 10 4OE CAS C7 C 0 1 Y N N 34.414 99.143 8.726 0.356 0.864 -0.565 CAS 4OE 11 4OE CAT C8 C 0 1 Y N N 34.876 100.060 7.880 -0.645 1.921 -0.282 CAT 4OE 12 4OE CAL C9 C 0 1 Y N N 34.893 101.363 8.108 -0.419 3.308 -0.295 CAL 4OE 13 4OE NAN N1 N 0 1 Y N N 35.441 101.928 7.029 -1.538 3.914 0.002 NAN 4OE 14 4OE NAO N2 N 0 1 Y N N 35.745 101.071 6.205 -2.534 2.955 0.219 NAO 4OE 15 4OE CAV C10 C 0 1 Y N N 35.412 99.880 6.689 -1.982 1.723 0.038 CAV 4OE 16 4OE CAR C11 C 0 1 Y N N 35.606 98.732 6.052 -2.672 0.423 0.166 CAR 4OE 17 4OE CAI C12 C 0 1 Y N N 36.688 97.932 6.389 -2.083 -0.614 0.892 CAI 4OE 18 4OE CAF C13 C 0 1 Y N N 36.903 96.735 5.719 -2.732 -1.826 1.009 CAF 4OE 19 4OE CAP C14 C 0 1 Y N N 36.038 96.344 4.708 -3.966 -2.014 0.407 CAP 4OE 20 4OE FAA F5 F 0 1 N N N 36.246 95.213 4.078 -4.597 -3.203 0.525 FAA 4OE 21 4OE CAG C15 C 0 1 Y N N 34.958 97.146 4.365 -4.555 -0.989 -0.316 CAG 4OE 22 4OE CAJ C16 C 0 1 Y N N 34.743 98.343 5.035 -3.917 0.229 -0.434 CAJ 4OE 23 4OE H1 H1 H 0 1 N N N 32.932 98.340 7.397 1.735 1.542 0.937 H1 4OE 24 4OE H2 H2 H 0 1 N N N 34.973 98.069 11.888 0.867 -1.787 -2.600 H2 4OE 25 4OE H3 H3 H 0 1 N N N 35.782 99.737 10.261 -0.804 -0.044 -2.130 H3 4OE 26 4OE H4 H4 H 0 1 N N N 34.535 101.870 8.992 0.521 3.792 -0.513 H4 4OE 27 4OE H6 H6 H 0 1 N N N 37.364 98.240 7.173 -1.122 -0.468 1.362 H6 4OE 28 4OE H7 H7 H 0 1 N N N 37.742 96.110 5.985 -2.278 -2.628 1.570 H7 4OE 29 4OE H8 H8 H 0 1 N N N 34.286 96.839 3.578 -5.516 -1.141 -0.783 H8 4OE 30 4OE H9 H9 H 0 1 N N N 33.906 98.971 4.766 -4.377 1.027 -0.997 H9 4OE 31 4OE H5 H5 H 0 1 N N N 36.172 101.241 5.317 -3.458 3.137 0.453 H5 4OE 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 4OE FAA CAP SING N N 1 4OE CAG CAP DOUB Y N 2 4OE CAG CAJ SING Y N 3 4OE CAP CAF SING Y N 4 4OE CAJ CAR DOUB Y N 5 4OE CAF CAI DOUB Y N 6 4OE CAR CAI SING Y N 7 4OE CAR CAV SING N N 8 4OE NAO CAV SING Y N 9 4OE NAO NAN SING Y N 10 4OE CAV CAT DOUB Y N 11 4OE NAN CAL DOUB Y N 12 4OE CAT CAL SING Y N 13 4OE CAT CAS SING N N 14 4OE FAC CAW SING N N 15 4OE CAM CAS DOUB Y N 16 4OE CAM CAU SING Y N 17 4OE CAS CAK SING Y N 18 4OE FAD CAW SING N N 19 4OE CAW CAU SING N N 20 4OE CAW FAE SING N N 21 4OE CAU CAQ DOUB Y N 22 4OE CAK CAH DOUB Y N 23 4OE CAQ CAH SING Y N 24 4OE CAQ FAB SING N N 25 4OE CAM H1 SING N N 26 4OE CAH H2 SING N N 27 4OE CAK H3 SING N N 28 4OE CAL H4 SING N N 29 4OE CAI H6 SING N N 30 4OE CAF H7 SING N N 31 4OE CAG H8 SING N N 32 4OE CAJ H9 SING N N 33 4OE NAO H5 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 4OE SMILES ACDLabs 12.01 "FC(c1c(ccc(c1)c2cnnc2c3ccc(F)cc3)F)(F)F" 4OE InChI InChI 1.03 "InChI=1S/C16H9F5N2/c17-11-4-1-9(2-5-11)15-12(8-22-23-15)10-3-6-14(18)13(7-10)16(19,20)21/h1-8H,(H,22,23)" 4OE InChIKey InChI 1.03 MQERCRUBCCKCNG-UHFFFAOYSA-N 4OE SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F" 4OE SMILES CACTVS 3.385 "Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F" 4OE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F" 4OE SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)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 4OE "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole" 4OE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1H-pyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4OE "Create component" 2015-04-27 RCSB 4OE "Initial release" 2015-08-05 RCSB #